LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 Created orthogonal box = (0 0 0) to (4.4274 2.55616 121.052) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9032 5.11232 6.26129 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53082 -409.53082 4545.9196 167.82469 167.82469 13302.109 -409.53082 0 44 -410.19595 -410.19595 832.67962 828.29404 828.29404 841.4508 -410.19595 0 Loop time of 0.14294 on 1 procs for 44 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.53082079 -410.195954097 -410.195954097 Force two-norm initial, final = 12.5888 1.24714 Force max component initial, final = 11.3741 0.718281 Final line search alpha, max atom move = 5.89408e-09 4.23361e-09 Iterations, force evaluations = 44 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084635 | 0.084635 | 0.084635 | 0.0 | 59.21 Neigh | 0.049686 | 0.049686 | 0.049686 | 0.0 | 34.76 Comm | 0.0032599 | 0.0032599 | 0.0032599 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005358 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 -410.38612 -410.38612 -441.05331 799.43655 655.31527 -2777.9117 -410.38612 0 90 -410.61284 -410.61284 287.87696 222.00538 254.43681 387.1887 -410.61284 0 Loop time of 0.139614 on 1 procs for 46 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386124757 -410.612844161 -410.612844161 Force two-norm initial, final = 2.96699 0.490438 Force max component initial, final = 2.37987 0.332125 Final line search alpha, max atom move = 3.45307e-08 1.14685e-08 Iterations, force evaluations = 46 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099978 | 0.099978 | 0.099978 | 0.0 | 71.61 Neigh | 0.031446 | 0.031446 | 0.031446 | 0.0 | 22.52 Comm | 0.0029101 | 0.0029101 | 0.0029101 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005279 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -410.61284 -410.61284 287.87696 222.00538 254.43681 387.1887 -410.61284 0 91 -410.61284 -410.61284 287.87696 222.00538 254.43681 387.1887 -410.61284 0 Loop time of 0.03175 on 1 procs for 1 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.612844161 -410.612844161 -410.612844161 Force two-norm initial, final = 0.48974 0.48974 Force max component initial, final = 0.331188 0.331188 Final line search alpha, max atom move = 2.87955e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029151 | 0.029151 | 0.029151 | 0.0 | 91.82 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 2.26 Comm | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.00135 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 -410.60341 -410.60341 427.35781 11.323663 674.55756 596.1922 -410.60341 0 100 -410.60637 -410.60637 90.574254 77.694273 121.55552 72.472965 -410.60637 0 Loop time of 0.055135 on 1 procs for 9 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.603407512 -410.606372729 -410.606372729 Force two-norm initial, final = 0.801582 0.174909 Force max component initial, final = 0.576994 0.10397 Final line search alpha, max atom move = 2.90237e-07 3.01759e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048694 | 0.048694 | 0.048694 | 0.0 | 88.32 Neigh | 0.00279 | 0.00279 | 0.00279 | 0.0 | 5.06 Comm | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.002615 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -410.58259 -410.58259 458.30538 126.74322 613.08555 635.08739 -410.58259 0 101 -410.58259 -410.58259 458.30538 126.74322 613.08555 635.08739 -410.58259 0 Loop time of 0.0365789 on 1 procs for 1 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.582594887 -410.582594887 -410.582594887 Force two-norm initial, final = 0.779306 0.779306 Force max component initial, final = 0.543358 0.543358 Final line search alpha, max atom move = 1.75515e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033029 | 0.033029 | 0.033029 | 0.0 | 90.29 Neigh | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 2.47 Comm | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001948 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 -410.54831 -410.54831 949.91076 284.52937 1126.739 1438.4639 -410.54831 0 115 -410.55478 -410.55478 239.03662 204.29446 448.63146 64.183938 -410.55478 0 Loop time of 0.0435719 on 1 procs for 14 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.548313481 -410.55478391 -410.55478391 Force two-norm initial, final = 1.61549 0.436147 Force max component initial, final = 1.2307 0.383977 Final line search alpha, max atom move = 4.13186e-08 1.58654e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031819 | 0.031819 | 0.031819 | 0.0 | 73.03 Neigh | 0.0062776 | 0.0062776 | 0.0062776 | 0.0 | 14.41 Comm | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003852 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115 -410.5192 -410.5192 742.00806 360.687 904.73242 960.60476 -410.5192 0 126 -410.5227 -410.5227 135.29963 182.90214 189.04901 33.947746 -410.5227 0 Loop time of 0.0432541 on 1 procs for 11 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.519198563 -410.522703754 -410.522703754 Force two-norm initial, final = 1.20087 0.267391 Force max component initial, final = 0.822282 0.161868 Final line search alpha, max atom move = 1.39352e-07 2.25566e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030426 | 0.030426 | 0.030426 | 0.0 | 70.34 Neigh | 0.0074415 | 0.0074415 | 0.0074415 | 0.0 | 17.20 Comm | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003658 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 -410.48877 -410.48877 585.70802 283.01441 561.3883 912.72136 -410.48877 0 146 -410.49686 -410.49686 164.88483 3.8608342 275.55988 215.23377 -410.49686 0 Loop time of 0.045723 on 1 procs for 20 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488768984 -410.496861598 -410.496861598 Force two-norm initial, final = 0.977037 0.309099 Force max component initial, final = 0.781646 0.236089 Final line search alpha, max atom move = 8.07894e-08 1.90735e-08 Iterations, force evaluations = 20 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034333 | 0.034333 | 0.034333 | 0.0 | 75.09 Neigh | 0.0058117 | 0.0058117 | 0.0058117 | 0.0 | 12.71 Comm | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003933 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17698 ave 17698 max 17698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17698 Ave neighs/atom = 152.569 Neighbor list builds = 11 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 : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -410.47054 -410.47054 532.68706 65.576681 552.58493 979.89957 -410.47054 0 185 -410.47585 -410.47585 62.87037 44.19878 69.237355 75.174975 -410.47585 0 Loop time of 0.081053 on 1 procs for 39 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470538518 -410.475854143 -410.475854143 Force two-norm initial, final = 0.977836 0.119578 Force max component initial, final = 0.839457 0.0643969 Final line search alpha, max atom move = 4.30552e-07 2.77262e-08 Iterations, force evaluations = 39 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053071 | 0.053071 | 0.053071 | 0.0 | 65.48 Neigh | 0.018292 | 0.018292 | 0.018292 | 0.0 | 22.57 Comm | 0.0033436 | 0.0033436 | 0.0033436 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.08 Other | | 0.006281 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 -410.45868 -410.45868 330.91323 81.909706 248.39297 662.437 -410.45868 0 194 -410.45988 -410.45988 95.232938 57.406629 54.74523 173.54696 -410.45988 0 Loop time of 0.0376868 on 1 procs for 9 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45868044 -410.459878786 -410.459878786 Force two-norm initial, final = 0.627838 0.19835 Force max component initial, final = 0.567703 0.148722 Final line search alpha, max atom move = 2.56498e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025565 | 0.025565 | 0.025565 | 0.0 | 67.83 Neigh | 0.0075858 | 0.0075858 | 0.0075858 | 0.0 | 20.13 Comm | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.003023 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 15 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 : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 -410.45301 -410.45301 267.32922 90.503879 140.51697 570.9668 -410.45301 0 200 -410.45342 -410.45342 -31.193562 262.31021 216.5979 -572.4888 -410.45342 0 271 -410.4537 -410.4537 91.313722 41.159349 50.457227 182.32459 -410.4537 0 Loop time of 0.265405 on 1 procs for 77 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.453007218 -410.453702208 -410.453702208 Force two-norm initial, final = 0.524642 0.190324 Force max component initial, final = 0.48941 0.156273 Final line search alpha, max atom move = 0.0159977 0.0025 Iterations, force evaluations = 77 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14869 | 0.14869 | 0.14869 | 0.0 | 56.02 Neigh | 0.084079 | 0.084079 | 0.084079 | 0.0 | 31.68 Comm | 0.014773 | 0.014773 | 0.014773 | 0.0 | 5.57 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.07 Other | | 0.01764 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 150 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271 -410.45749 -410.45749 164.19094 75.863772 41.856437 374.8526 -410.45749 0 286 -410.46077 -410.46077 31.492787 59.816672 85.906879 -51.245191 -410.46077 0 Loop time of 0.0377381 on 1 procs for 15 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457494836 -410.460765819 -410.460765819 Force two-norm initial, final = 0.346733 0.13516 Force max component initial, final = 0.32135 0.0736646 Final line search alpha, max atom move = 6.43144e-07 4.73769e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027705 | 0.027705 | 0.027705 | 0.0 | 73.41 Neigh | 0.0055931 | 0.0055931 | 0.0055931 | 0.0 | 14.82 Comm | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.003058 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -410.47371 -410.47371 -9.7932152 70.833439 -12.091036 -88.122048 -410.47371 0 288 -410.47371 -410.47371 55.884479 -50.169246 39.198474 178.62421 -410.47371 0 Loop time of 0.023531 on 1 procs for 2 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473707881 -410.473709472 -410.473709472 Force two-norm initial, final = 0.159565 0.203956 Force max component initial, final = 0.075553 0.153162 Final line search alpha, max atom move = 1.77321e-07 2.71589e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019252 | 0.019252 | 0.019252 | 0.0 | 81.82 Neigh | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 4.93 Comm | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.002353 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288 -410.49206 -410.49206 -92.594477 -88.038734 -142.55071 -47.193981 -410.49206 0 296 -410.49363 -410.49363 52.058214 6.1994913 20.196476 129.77867 -410.49363 0 Loop time of 0.0284851 on 1 procs for 8 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.492056463 -410.493628052 -410.493628052 Force two-norm initial, final = 0.253261 0.137502 Force max component initial, final = 0.122212 0.111256 Final line search alpha, max atom move = 3.42875e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020519 | 0.020519 | 0.020519 | 0.0 | 72.03 Neigh | 0.004679 | 0.004679 | 0.004679 | 0.0 | 16.43 Comm | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002241 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296 -410.51481 -410.51481 -191.32515 -86.453643 -243.79031 -243.73151 -410.51481 0 300 -410.51567 -410.51567 -601.41007 -957.0897 -118.30092 -728.83959 -410.51567 0 303 -410.51618 -410.51618 70.193442 87.504032 173.41607 -50.339778 -410.51618 0 Loop time of 0.030112 on 1 procs for 7 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.514807606 -410.516182114 -410.516182114 Force two-norm initial, final = 0.340407 0.189033 Force max component initial, final = 0.208983 0.148651 Final line search alpha, max atom move = 2.60212e-07 3.86807e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022675 | 0.022675 | 0.022675 | 0.0 | 75.30 Neigh | 0.0037482 | 0.0037482 | 0.0037482 | 0.0 | 12.45 Comm | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 3.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002557 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303 -410.53738 -410.53738 -242.49074 -56.562416 -161.10806 -509.80175 -410.53738 0 311 -410.53853 -410.53853 13.489842 -2.3601816 65.29498 -22.465271 -410.53853 0 Loop time of 0.027936 on 1 procs for 8 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 = -410.537375662 -410.538533783 -410.538533783 Force two-norm initial, final = 0.479127 0.0980922 Force max component initial, final = 0.43693 0.0559529 Final line search alpha, max atom move = 6.71736e-07 3.75856e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022918 | 0.022918 | 0.022918 | 0.0 | 82.04 Neigh | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 5.70 Comm | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.00249 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311 -410.55749 -410.55749 -325.88338 -174.29885 -312.64556 -490.70575 -410.55749 0 320 -410.55889 -410.55889 -7.2245216 -60.368932 41.879159 -3.183792 -410.55889 0 Loop time of 0.0314531 on 1 procs for 9 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.557493842 -410.558890061 -410.558890061 Force two-norm initial, final = 0.538297 0.0981417 Force max component initial, final = 0.420483 0.0517155 Final line search alpha, max atom move = 7.41253e-07 3.83342e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025387 | 0.025387 | 0.025387 | 0.0 | 80.71 Neigh | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 6.98 Comm | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.11 Other | | 0.00283 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19434 ave 19434 max 19434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19434 Ave neighs/atom = 167.534 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320 -410.57442 -410.57442 -313.50624 -193.2197 -347.78808 -399.51094 -410.57442 0 346 -410.57635 -410.57635 65.795012 79.203463 -39.297316 157.47889 -410.57635 0 Loop time of 0.111103 on 1 procs for 26 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.57442119 -410.576349085 -410.576349085 Force two-norm initial, final = 0.497437 0.162155 Force max component initial, final = 0.342259 0.134899 Final line search alpha, max atom move = 3.49384e-07 4.71317e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084778 | 0.084778 | 0.084778 | 0.0 | 76.31 Neigh | 0.019858 | 0.019858 | 0.019858 | 0.0 | 17.87 Comm | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.04 Other | | 0.004466 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346 -410.58568 -410.58568 -107.40295 124.82078 -386.65767 -60.371955 -410.58568 0 370 -410.58618 -410.58618 41.68761 101.28359 80.908354 -57.129116 -410.58618 0 Loop time of 0.10799 on 1 procs for 24 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.585679691 -410.586176516 -410.586176516 Force two-norm initial, final = 0.358383 0.124678 Force max component initial, final = 0.331156 0.0867255 Final line search alpha, max atom move = 5.81531e-07 5.04336e-08 Iterations, force evaluations = 24 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077226 | 0.077226 | 0.077226 | 0.0 | 71.51 Neigh | 0.023794 | 0.023794 | 0.023794 | 0.0 | 22.03 Comm | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.04 Other | | 0.004649 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370 -410.58342 -410.58342 81.447829 422.14429 -174.18338 -3.6174234 -410.58342 0 374 -410.58345 -410.58345 36.163498 84.385049 -7.8994197 32.004865 -410.58345 0 Loop time of 0.061924 on 1 procs for 4 steps with 116 atoms 32.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.583422734 -410.583452709 -410.583452709 Force two-norm initial, final = 0.392711 0.0851513 Force max component initial, final = 0.36151 0.0722483 Final line search alpha, max atom move = 1.056e-06 7.62939e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059101 | 0.059101 | 0.059101 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.002133 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 -410.56253 -410.56253 289.11542 631.4981 -157.88101 393.72916 -410.56253 0 375 -410.56253 -410.56253 289.11542 631.4981 -157.88101 393.72916 -410.56253 0 Loop time of 0.031399 on 1 procs for 1 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.562528674 -410.562528674 -410.562528674 Force two-norm initial, final = 0.665112 0.665112 Force max component initial, final = 0.540811 0.540811 Final line search alpha, max atom move = 1.76342e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029179 | 0.029179 | 0.029179 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.001658 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 -410.51808 -410.51808 685.44789 1240.7197 -231.33323 1046.9572 -410.51808 0 390 -410.52336 -410.52336 58.072733 39.101708 42.04514 93.071351 -410.52336 0 Loop time of 0.039676 on 1 procs for 15 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.518082418 -410.523359852 -410.523359852 Force two-norm initial, final = 1.44281 0.110597 Force max component initial, final = 1.06254 0.0797159 Final line search alpha, max atom move = 9.5891e-07 7.64403e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030827 | 0.030827 | 0.030827 | 0.0 | 77.70 Neigh | 0.0052252 | 0.0052252 | 0.0052252 | 0.0 | 13.17 Comm | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.002402 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 13 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 : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 -410.45966 -410.45966 503.84623 528.76594 26.205326 956.56743 -410.45966 0 400 -410.46361 -410.46361 -266.97353 -454.36913 -346.18808 -0.36336971 -410.46361 0 418 -410.46565 -410.46565 64.370175 93.072758 14.265511 85.772257 -410.46565 0 Loop time of 0.0489159 on 1 procs for 28 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459660518 -410.465653685 -410.465653685 Force two-norm initial, final = 0.983277 0.122179 Force max component initial, final = 0.81956 0.0797603 Final line search alpha, max atom move = 4.26527e-07 3.402e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035226 | 0.035226 | 0.035226 | 0.0 | 72.01 Neigh | 0.0080485 | 0.0080485 | 0.0080485 | 0.0 | 16.45 Comm | 0.00176 | 0.00176 | 0.00176 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.11 Other | | 0.003812 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 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 : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418 -410.38604 -410.38604 511.17803 390.26871 36.369023 1106.8964 -410.38604 0 460 -410.39348 -410.39348 87.570184 137.64924 42.309954 82.751359 -410.39348 0 Loop time of 0.0856478 on 1 procs for 42 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386036155 -410.393475576 -410.393475576 Force two-norm initial, final = 1.04927 0.14992 Force max component initial, final = 0.948658 0.118013 Final line search alpha, max atom move = 3.23244e-07 3.8147e-08 Iterations, force evaluations = 42 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056425 | 0.056425 | 0.056425 | 0.0 | 65.88 Neigh | 0.01913 | 0.01913 | 0.01913 | 0.0 | 22.34 Comm | 0.0033491 | 0.0033491 | 0.0033491 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.09 Other | | 0.00667 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 -410.30261 -410.30261 513.54551 235.91476 91.823953 1212.8978 -410.30261 0 500 -410.31043 -410.31043 50.584956 56.172443 217.37916 -121.79674 -410.31043 0 525 -410.31207 -410.31207 -1.1714319 48.244653 -17.365365 -34.393583 -410.31207 0 Loop time of 0.118181 on 1 procs for 65 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.302613193 -410.312070062 -410.312070062 Force two-norm initial, final = 1.11661 0.0618151 Force max component initial, final = 1.03983 0.0413821 Final line search alpha, max atom move = 3.77164e-06 1.56079e-07 Iterations, force evaluations = 65 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077152 | 0.077152 | 0.077152 | 0.0 | 65.28 Neigh | 0.027359 | 0.027359 | 0.027359 | 0.0 | 23.15 Comm | 0.0046613 | 0.0046613 | 0.0046613 | 0.0 | 3.94 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.08 Other | | 0.008893 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525 -410.21559 -410.21559 393.32915 -23.239432 48.773428 1154.4535 -410.21559 0 542 -410.22144 -410.22144 82.751807 104.8371 47.947715 95.470605 -410.22144 0 Loop time of 0.0415599 on 1 procs for 17 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.215592206 -410.221438087 -410.221438087 Force two-norm initial, final = 1.04857 0.158017 Force max component initial, final = 0.990111 0.0899581 Final line search alpha, max atom move = 4.24053e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028724 | 0.028724 | 0.028724 | 0.0 | 69.12 Neigh | 0.008122 | 0.008122 | 0.008122 | 0.0 | 19.54 Comm | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003136 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542 -410.1207 -410.1207 456.54762 -83.358139 122.6965 1330.3045 -410.1207 0 563 -410.13169 -410.13169 84.017032 -2.5047416 103.77562 150.78022 -410.13169 0 Loop time of 0.072166 on 1 procs for 21 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.120699926 -410.131691594 -410.131691594 Force two-norm initial, final = 1.22126 0.191715 Force max component initial, final = 1.14123 0.129328 Final line search alpha, max atom move = 1.93072e-07 2.49696e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051854 | 0.051854 | 0.051854 | 0.0 | 71.85 Neigh | 0.0089025 | 0.0089025 | 0.0089025 | 0.0 | 12.34 Comm | 0.0067236 | 0.0067236 | 0.0067236 | 0.0 | 9.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.07 Other | | 0.004635 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563 -410.04037 -410.04037 451.21856 -187.61338 177.621 1363.6481 -410.04037 0 600 -410.04806 -410.04806 223.14817 255.75067 371.42686 42.266992 -410.04806 0 601 -410.04806 -410.04806 223.14817 255.75067 371.42686 42.266992 -410.04806 0 Loop time of 0.075191 on 1 procs for 38 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.040372733 -410.048064098 -410.048064098 Force two-norm initial, final = 1.22919 0.394778 Force max component initial, final = 1.17024 0.318852 Final line search alpha, max atom move = 5.89455e-08 1.87949e-08 Iterations, force evaluations = 38 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053664 | 0.053664 | 0.053664 | 0.0 | 71.37 Neigh | 0.01276 | 0.01276 | 0.01276 | 0.0 | 16.97 Comm | 0.0027847 | 0.0027847 | 0.0027847 | 0.0 | 3.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.08 Other | | 0.005895 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601 -409.96655 -409.96655 607.92074 154.77077 432.41032 1236.5811 -409.96655 0 636 -409.97688 -409.97688 71.061004 179.54389 -30.843402 64.482528 -409.97688 0 Loop time of 0.0697341 on 1 procs for 35 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.966550527 -409.976876729 -409.976876729 Force two-norm initial, final = 1.18251 0.186392 Force max component initial, final = 1.06145 0.154228 Final line search alpha, max atom move = 2.83081e-07 4.36591e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047441 | 0.047441 | 0.047441 | 0.0 | 68.03 Neigh | 0.014453 | 0.014453 | 0.014453 | 0.0 | 20.73 Comm | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.07 Other | | 0.005164 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636 -409.91298 -409.91298 447.42347 179.58597 7.673034 1155.0114 -409.91298 0 661 -409.92398 -409.92398 100.91249 192.61084 81.140423 28.986191 -409.92398 0 Loop time of 0.0684741 on 1 procs for 25 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 = -409.912983048 -409.923983366 -409.923983366 Force two-norm initial, final = 1.05265 0.225293 Force max component initial, final = 0.991924 0.165489 Final line search alpha, max atom move = 2.3051e-07 3.8147e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04548 | 0.04548 | 0.04548 | 0.0 | 66.42 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 21.69 Comm | 0.0026548 | 0.0026548 | 0.0026548 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.08 Other | | 0.005435 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 27 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 : 661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661 -409.88272 -409.88272 379.31149 194.92658 84.008325 858.99958 -409.88272 0 687 -409.89035 -409.89035 88.276876 140.4009 -0.55732374 124.98706 -409.89035 0 Loop time of 0.0614381 on 1 procs for 26 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.882719725 -409.890345223 -409.890345223 Force two-norm initial, final = 0.778508 0.169847 Force max component initial, final = 0.738017 0.12066 Final line search alpha, max atom move = 3.13611e-07 3.78402e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038154 | 0.038154 | 0.038154 | 0.0 | 62.10 Neigh | 0.016378 | 0.016378 | 0.016378 | 0.0 | 26.66 Comm | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.07 Other | | 0.004324 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 32 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 : 687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687 -409.86131 -409.86131 244.79439 56.840375 -29.619241 707.16205 -409.86131 0 696 -409.86241 -409.86241 63.880685 63.501865 70.934336 57.205854 -409.86241 0 Loop time of 0.026453 on 1 procs for 9 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.861305671 -409.862410957 -409.862410957 Force two-norm initial, final = 0.625147 0.126955 Force max component initial, final = 0.607707 0.0609756 Final line search alpha, max atom move = 5.17879e-07 3.1578e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019641 | 0.019641 | 0.019641 | 0.0 | 74.25 Neigh | 0.003911 | 0.003911 | 0.003911 | 0.0 | 14.78 Comm | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001969 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696 -409.84208 -409.84208 114.00711 -90.709104 21.054476 411.67597 -409.84208 0 700 -409.84213 -409.84213 -143.44432 -239.01495 -248.45348 57.135477 -409.84213 0 730 -409.84612 -409.84612 80.809519 86.670763 42.60392 113.15387 -409.84612 0 Loop time of 0.060246 on 1 procs for 34 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.842077847 -409.846115057 -409.846115057 Force two-norm initial, final = 0.375221 0.158902 Force max component initial, final = 0.353839 0.0972453 Final line search alpha, max atom move = 3.94113e-07 3.83257e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041018 | 0.041018 | 0.041018 | 0.0 | 68.08 Neigh | 0.01256 | 0.01256 | 0.01256 | 0.0 | 20.85 Comm | 0.0022624 | 0.0022624 | 0.0022624 | 0.0 | 3.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.00434 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730 -409.83262 -409.83262 72.526853 -75.582641 -8.8823962 302.0456 -409.83262 0 743 -409.83406 -409.83406 122.6847 173.89079 127.50616 66.657168 -409.83406 0 Loop time of 0.0318432 on 1 procs for 13 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 = -409.832622053 -409.834059353 -409.834059353 Force two-norm initial, final = 0.288488 0.200092 Force max component initial, final = 0.259617 0.149481 Final line search alpha, max atom move = 2.16868e-07 3.24175e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023185 | 0.023185 | 0.023185 | 0.0 | 72.81 Neigh | 0.0050917 | 0.0050917 | 0.0050917 | 0.0 | 15.99 Comm | 0.001169 | 0.001169 | 0.001169 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002369 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743 -409.82686 -409.82686 101.60984 67.806995 90.29533 146.7272 -409.82686 0 744 -409.82686 -409.82686 101.60984 67.806995 90.29533 146.7272 -409.82686 0 Loop time of 0.0153379 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.826855813 -409.826855813 -409.826855813 Force two-norm initial, final = 0.168125 0.168125 Force max component initial, final = 0.126113 0.126113 Final line search alpha, max atom move = 3.02482e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01287 | 0.01287 | 0.01287 | 0.0 | 83.91 Neigh | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 5.22 Comm | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001186 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744 -409.82586 -409.82586 97.66144 59.648331 77.256365 156.07962 -409.82586 0 757 -409.82587 -409.82587 85.336516 48.991963 65.953877 141.06371 -409.82587 0 Loop time of 0.0685251 on 1 procs for 13 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.825864404 -409.825865364 -409.825865364 Force two-norm initial, final = 0.167528 0.150721 Force max component initial, final = 0.134152 0.121246 Final line search alpha, max atom move = 3.14625e-07 3.8147e-08 Iterations, force evaluations = 13 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045255 | 0.045255 | 0.045255 | 0.0 | 66.04 Neigh | 0.014779 | 0.014779 | 0.014779 | 0.0 | 21.57 Comm | 0.0027547 | 0.0027547 | 0.0027547 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.005679 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757 -409.83107 -409.83107 103.94794 145.03648 78.793408 88.013934 -409.83107 0 758 -409.83107 -409.83107 103.94794 145.03648 78.793408 88.013934 -409.83107 0 Loop time of 0.0218921 on 1 procs for 1 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.831073207 -409.831073207 -409.831073207 Force two-norm initial, final = 0.168617 0.168617 Force max component initial, final = 0.124661 0.124661 Final line search alpha, max atom move = 3.06005e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019016 | 0.019016 | 0.019016 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.13 Other | | 0.002202 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758 -409.84206 -409.84206 123.091 310.06501 109.58817 -50.380189 -409.84206 0 762 -409.84208 -409.84208 45.963684 50.604075 51.645569 35.641407 -409.84208 0 Loop time of 0.026171 on 1 procs for 4 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.842055284 -409.842076599 -409.842076599 Force two-norm initial, final = 0.290175 0.0845855 Force max component initial, final = 0.266506 0.0443933 Final line search alpha, max atom move = 8.68955e-07 3.85758e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020566 | 0.020566 | 0.020566 | 0.0 | 78.58 Neigh | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 9.16 Comm | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.002295 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762 -409.85841 -409.85841 30.62008 227.61765 87.85002 -223.60743 -409.85841 0 770 -409.85882 -409.85882 25.3288 11.069413 10.014473 54.902514 -409.85882 0 Loop time of 0.027741 on 1 procs for 8 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.858411021 -409.858824852 -409.858824852 Force two-norm initial, final = 0.296079 0.0684672 Force max component initial, final = 0.195652 0.0471992 Final line search alpha, max atom move = 1.54001e-06 7.26871e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020537 | 0.020537 | 0.020537 | 0.0 | 74.03 Neigh | 0.0038571 | 0.0038571 | 0.0038571 | 0.0 | 13.90 Comm | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002264 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770 -409.88131 -409.88131 -71.581679 132.9571 34.591138 -382.29328 -409.88131 0 772 -409.88137 -409.88137 91.821493 130.82275 96.338306 48.303418 -409.88137 0 Loop time of 0.01916 on 1 procs for 2 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.88130611 -409.881369807 -409.881369807 Force two-norm initial, final = 0.362219 0.174102 Force max component initial, final = 0.328599 0.112426 Final line search alpha, max atom move = 2.94854e-07 3.31492e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016145 | 0.016145 | 0.016145 | 0.0 | 84.26 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 4.11 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Other | | 0.001598 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4236 ave 4236 max 4236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772 -409.91013 -409.91013 -103.08864 160.68458 101.25649 -571.20698 -409.91013 0 798 -409.91461 -409.91461 48.255482 34.870976 81.77461 28.120859 -409.91461 0 Loop time of 0.0544128 on 1 procs for 26 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.910128629 -409.91461452 -409.91461452 Force two-norm initial, final = 0.56806 0.0943284 Force max component initial, final = 0.490918 0.0702648 Final line search alpha, max atom move = 1.08581e-06 7.62939e-08 Iterations, force evaluations = 26 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040629 | 0.040629 | 0.040629 | 0.0 | 74.67 Neigh | 0.0072944 | 0.0072944 | 0.0072944 | 0.0 | 13.41 Comm | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.00451 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798 -409.95646 -409.95646 -264.98886 -7.909109 51.615348 -838.67281 -409.95646 0 800 -409.95671 -409.95671 -114.68756 -155.76455 -158.9297 -29.368438 -409.95671 0 816 -409.96005 -409.96005 89.088857 96.148462 67.891461 103.22665 -409.96005 0 Loop time of 0.040107 on 1 procs for 18 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 = -409.956456694 -409.960049325 -409.960049325 Force two-norm initial, final = 0.750634 0.142978 Force max component initial, final = 0.720624 0.0887066 Final line search alpha, max atom move = 3.51516e-07 3.11818e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029159 | 0.029159 | 0.029159 | 0.0 | 72.70 Neigh | 0.0061855 | 0.0061855 | 0.0061855 | 0.0 | 15.42 Comm | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 3.53 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.003302 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816 -410.01496 -410.01496 -275.64864 76.970896 12.375655 -916.29248 -410.01496 0 843 -410.02052 -410.02052 7.0868526 20.85761 -39.061517 39.464465 -410.02052 0 Loop time of 0.0646551 on 1 procs for 27 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.014959613 -410.020518532 -410.020518532 Force two-norm initial, final = 0.824652 0.068848 Force max component initial, final = 0.78702 0.033904 Final line search alpha, max atom move = 1.58137e-06 5.36147e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04205 | 0.04205 | 0.04205 | 0.0 | 65.04 Neigh | 0.015432 | 0.015432 | 0.015432 | 0.0 | 23.87 Comm | 0.0025778 | 0.0025778 | 0.0025778 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.10 Other | | 0.004533 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 34 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 : 843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843 -410.08642 -410.08642 -355.07492 93.592023 -109.51272 -1049.3041 -410.08642 0 878 -410.09447 -410.09447 117.8876 16.091785 90.260464 247.31055 -410.09447 0 Loop time of 0.0796289 on 1 procs for 35 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 = -410.086423655 -410.094466336 -410.094466336 Force two-norm initial, final = 0.95481 0.242269 Force max component initial, final = 0.900955 0.212399 Final line search alpha, max atom move = 1.35318e-07 2.87414e-08 Iterations, force evaluations = 35 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050456 | 0.050456 | 0.050456 | 0.0 | 63.36 Neigh | 0.019932 | 0.019932 | 0.019932 | 0.0 | 25.03 Comm | 0.003217 | 0.003217 | 0.003217 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.005961 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878 -410.16688 -410.16688 -243.82816 128.69769 12.245073 -872.42724 -410.16688 0 886 -410.17306 -410.17306 24.646908 134.97267 -129.56956 68.537617 -410.17306 0 Loop time of 0.0333688 on 1 procs for 8 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.166884465 -410.173056163 -410.173056163 Force two-norm initial, final = 0.834047 0.227119 Force max component initial, final = 0.748715 0.115783 Final line search alpha, max atom move = 1.46011e-07 1.69055e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024711 | 0.024711 | 0.024711 | 0.0 | 74.06 Neigh | 0.004571 | 0.004571 | 0.004571 | 0.0 | 13.70 Comm | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002821 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886 -410.24442 -410.24442 -356.12675 177.44035 -205.80301 -1040.0176 -410.24442 0 900 -410.25722 -410.25722 -166.67964 -562.36041 -177.53314 239.85463 -410.25722 0 951 -410.26731 -410.26731 40.585639 54.65428 -1.3073967 68.410034 -410.26731 0 Loop time of 0.105399 on 1 procs for 65 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.244423146 -410.267314833 -410.267314833 Force two-norm initial, final = 0.984891 0.0905734 Force max component initial, final = 0.892264 0.0587076 Final line search alpha, max atom move = 7.81371e-07 4.58724e-08 Iterations, force evaluations = 65 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064952 | 0.064952 | 0.064952 | 0.0 | 61.62 Neigh | 0.028421 | 0.028421 | 0.028421 | 0.0 | 26.96 Comm | 0.0043728 | 0.0043728 | 0.0043728 | 0.0 | 4.15 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.08 Other | | 0.007556 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951 -410.34581 -410.34581 -414.41404 -41.407314 -66.209711 -1135.6251 -410.34581 0 970 -410.35262 -410.35262 110.36333 195.00046 85.633492 50.456046 -410.35262 0 Loop time of 0.0384622 on 1 procs for 19 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.34581297 -410.352621865 -410.352621865 Force two-norm initial, final = 1.02158 0.202665 Force max component initial, final = 0.973733 0.167096 Final line search alpha, max atom move = 1.90456e-07 3.18245e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02601 | 0.02601 | 0.02601 | 0.0 | 67.63 Neigh | 0.0081718 | 0.0081718 | 0.0081718 | 0.0 | 21.25 Comm | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002753 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970 -410.42279 -410.42279 -382.39828 -90.66451 42.240356 -1098.7707 -410.42279 0 993 -410.43256 -410.43256 52.024857 61.228752 68.397094 26.448724 -410.43256 0 Loop time of 0.065419 on 1 procs for 23 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.422786383 -410.432564041 -410.432564041 Force two-norm initial, final = 0.992538 0.149883 Force max component initial, final = 0.941671 0.0585888 Final line search alpha, max atom move = 3.25548e-07 1.90735e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040824 | 0.040824 | 0.040824 | 0.0 | 62.40 Neigh | 0.016875 | 0.016875 | 0.016875 | 0.0 | 25.79 Comm | 0.0026486 | 0.0026486 | 0.0026486 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.10 Other | | 0.005008 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993 -410.49379 -410.49379 -473.43727 -422.82183 58.167635 -1055.6576 -410.49379 0 1000 -410.49825 -410.49825 -144.46893 -102.57125 -241.99759 -88.837935 -410.49825 0 1051 -410.50973 -410.50973 87.724989 52.665252 166.4238 44.085913 -410.50973 0 Loop time of 0.0892422 on 1 procs for 58 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.493786681 -410.509725955 -410.509725955 Force two-norm initial, final = 1.02694 0.169291 Force max component initial, final = 0.904318 0.142472 Final line search alpha, max atom move = 2.19613e-07 3.12888e-08 Iterations, force evaluations = 58 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057997 | 0.057997 | 0.057997 | 0.0 | 64.99 Neigh | 0.020904 | 0.020904 | 0.020904 | 0.0 | 23.42 Comm | 0.0037084 | 0.0037084 | 0.0037084 | 0.0 | 4.16 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.08 Other | | 0.006545 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051 -410.55888 -410.55888 -414.09563 -579.67707 218.24985 -880.85968 -410.55888 0 1068 -410.56295 -410.56295 83.103197 56.266718 152.1027 40.940178 -410.56295 0 Loop time of 0.0391619 on 1 procs for 17 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.558877682 -410.562952365 -410.562952365 Force two-norm initial, final = 0.957311 0.207883 Force max component initial, final = 0.75417 0.130141 Final line search alpha, max atom move = 1.4656e-07 1.90735e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028285 | 0.028285 | 0.028285 | 0.0 | 72.22 Neigh | 0.0061448 | 0.0061448 | 0.0061448 | 0.0 | 15.69 Comm | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.003242 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068 -410.59428 -410.59428 -290.37428 -594.86659 304.84251 -581.09877 -410.59428 0 1073 -410.59464 -410.59464 107.79685 155.00096 225.77922 -57.389627 -410.59464 0 Loop time of 0.0200858 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.594282699 -410.594640004 -410.594640004 Force two-norm initial, final = 0.765315 0.26112 Force max component initial, final = 0.509108 0.193116 Final line search alpha, max atom move = 1.4703e-07 2.83939e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016847 | 0.016847 | 0.016847 | 0.0 | 83.87 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 3.80 Comm | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.13 Other | | 0.001731 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073 -410.60361 -410.60361 -25.152344 -302.87298 490.18815 -262.7722 -410.60361 0 1075 -410.60379 -410.60379 66.482449 42.351671 13.883909 143.21177 -410.60379 0 Loop time of 0.023123 on 1 procs for 2 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.603610951 -410.603793012 -410.603793012 Force two-norm initial, final = 0.557696 0.184062 Force max component initial, final = 0.419402 0.122551 Final line search alpha, max atom move = 2.1787e-07 2.67002e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019083 | 0.019083 | 0.019083 | 0.0 | 82.53 Neigh | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 4.84 Comm | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.002166 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 1075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075 -410.60093 -410.60093 113.07223 62.131804 63.941225 213.14366 -410.60093 0 1076 -410.60093 -410.60093 113.07223 62.131804 63.941225 213.14366 -410.60093 0 Loop time of 0.0160301 on 1 procs for 1 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 = -410.600928706 -410.600928706 -410.600928706 Force two-norm initial, final = 0.231707 0.231707 Force max component initial, final = 0.182352 0.182352 Final line search alpha, max atom move = 2.09194e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013114 | 0.013114 | 0.013114 | 0.0 | 81.81 Neigh | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 7.37 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001228 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076 -410.59206 -410.59206 251.9244 -108.3026 439.78613 424.28966 -410.59206 0 1085 -410.59486 -410.59486 99.676751 162.49057 17.606798 118.93289 -410.59486 0 Loop time of 0.0294149 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.592060808 -410.594864148 -410.594864148 Force two-norm initial, final = 0.540108 0.220392 Force max component initial, final = 0.376253 0.139072 Final line search alpha, max atom move = 2.5002e-07 3.47708e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022318 | 0.022318 | 0.022318 | 0.0 | 75.87 Neigh | 0.0036736 | 0.0036736 | 0.0036736 | 0.0 | 12.49 Comm | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.00237 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085 -410.57269 -410.57269 460.22898 222.13644 481.47243 677.07807 -410.57269 0 1100 -410.5749 -410.5749 -290.7528 -114.9788 -298.78226 -458.49734 -410.5749 0 1103 -410.57525 -410.57525 190.87969 229.67192 281.88415 61.082987 -410.57525 0 Loop time of 0.040379 on 1 procs for 18 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.572688606 -410.575249864 -410.575249864 Force two-norm initial, final = 0.751107 0.323899 Force max component initial, final = 0.579317 0.241226 Final line search alpha, max atom move = 7.49115e-08 1.80706e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027379 | 0.027379 | 0.027379 | 0.0 | 67.80 Neigh | 0.0086372 | 0.0086372 | 0.0086372 | 0.0 | 21.39 Comm | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 3.48 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002902 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103 -410.54631 -410.54631 666.54831 400.42044 756.34023 842.88424 -410.54631 0 1116 -410.54853 -410.54853 202.14398 139.83269 336.25426 130.345 -410.54853 0 Loop time of 0.056706 on 1 procs for 13 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.546309802 -410.548531124 -410.548531124 Force two-norm initial, final = 1.04623 0.336059 Force max component initial, final = 0.721323 0.287841 Final line search alpha, max atom move = 1.00935e-07 2.90532e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033345 | 0.033345 | 0.033345 | 0.0 | 58.80 Neigh | 0.018724 | 0.018724 | 0.018724 | 0.0 | 33.02 Comm | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.003176 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116 -410.51696 -410.51696 691.58706 304.03645 766.57611 1004.1486 -410.51696 0 1130 -410.52021 -410.52021 58.553231 63.819371 73.48784 38.352481 -410.52021 0 Loop time of 0.040611 on 1 procs for 14 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.516959838 -410.5202141 -410.5202141 Force two-norm initial, final = 1.1345 0.119698 Force max component initial, final = 0.859624 0.0629293 Final line search alpha, max atom move = 6.1037e-07 3.84102e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028673 | 0.028673 | 0.028673 | 0.0 | 70.60 Neigh | 0.0070617 | 0.0070617 | 0.0070617 | 0.0 | 17.39 Comm | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003355 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130 -410.48994 -410.48994 501.63913 179.10993 431.13894 894.66853 -410.48994 0 1145 -410.49378 -410.49378 88.975319 17.181122 67.466252 182.27858 -410.49378 0 Loop time of 0.0365679 on 1 procs for 15 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.48994142 -410.493781533 -410.493781533 Force two-norm initial, final = 0.896479 0.185694 Force max component initial, final = 0.766262 0.156118 Final line search alpha, max atom move = 2.16142e-07 3.37435e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025655 | 0.025655 | 0.025655 | 0.0 | 70.16 Neigh | 0.0067897 | 0.0067897 | 0.0067897 | 0.0 | 18.57 Comm | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002761 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145 -410.46882 -410.46882 451.31053 86.26996 337.07918 930.58245 -410.46882 0 1152 -410.47141 -410.47141 269.30805 175.28994 201.2048 431.4294 -410.47141 0 Loop time of 0.0262041 on 1 procs for 7 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468819195 -410.471409794 -410.471409794 Force two-norm initial, final = 0.873949 0.464992 Force max component initial, final = 0.797278 0.369588 Final line search alpha, max atom move = 4.80392e-08 1.77547e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018093 | 0.018093 | 0.018093 | 0.0 | 69.05 Neigh | 0.0051467 | 0.0051467 | 0.0051467 | 0.0 | 19.64 Comm | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001913 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 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 : 1152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152 -410.45535 -410.45535 535.47364 221.3741 374.03409 1011.0127 -410.45535 0 1165 -410.46002 -410.46002 16.981377 -22.254714 58.373886 14.82496 -410.46002 0 Loop time of 0.0439501 on 1 procs for 13 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455350561 -410.460015341 -410.460015341 Force two-norm initial, final = 0.956923 0.111465 Force max component initial, final = 0.866328 0.050045 Final line search alpha, max atom move = 9.3111e-07 4.65974e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029107 | 0.029107 | 0.029107 | 0.0 | 66.23 Neigh | 0.0094106 | 0.0094106 | 0.0094106 | 0.0 | 21.41 Comm | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.003587 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 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 : 1165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165 -410.45523 -410.45523 174.33145 18.526539 137.84151 366.6263 -410.45523 0 1166 -410.45523 -410.45523 174.33145 18.526539 137.84151 366.6263 -410.45523 0 Loop time of 0.024034 on 1 procs for 1 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455226124 -410.455226124 -410.455226124 Force two-norm initial, final = 0.346867 0.346867 Force max component initial, final = 0.314285 0.314285 Final line search alpha, max atom move = 6.06884e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019681 | 0.019681 | 0.019681 | 0.0 | 81.89 Neigh | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 4.90 Comm | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002388 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166 -410.45997 -410.45997 230.561 48.106661 127.15507 516.42126 -410.45997 0 1167 -410.45997 -410.45997 230.561 48.106661 127.15507 516.42126 -410.45997 0 Loop time of 0.0202551 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45996859 -410.45996859 -410.45996859 Force two-norm initial, final = 0.465408 0.465408 Force max component initial, final = 0.442695 0.442695 Final line search alpha, max atom move = 4.30849e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016908 | 0.016908 | 0.016908 | 0.0 | 83.48 Neigh | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 4.10 Comm | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001859 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167 -410.47322 -410.47322 182.77587 55.385654 28.683248 464.2587 -410.47322 0 1168 -410.47322 -410.47322 182.77587 55.385654 28.683248 464.2587 -410.47322 0 Loop time of 0.0220141 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.47322444 -410.47322444 -410.47322444 Force two-norm initial, final = 0.412627 0.412627 Force max component initial, final = 0.397979 0.397979 Final line search alpha, max atom move = 4.79258e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018165 | 0.018165 | 0.018165 | 0.0 | 82.51 Neigh | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 5.25 Comm | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001983 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168 -410.49167 -410.49167 28.472087 13.513371 -151.93263 223.83552 -410.49167 0 1176 -410.49296 -410.49296 38.718263 14.086243 7.8068638 94.261681 -410.49296 0 Loop time of 0.023962 on 1 procs for 8 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 = -410.491670589 -410.492959315 -410.492959315 Force two-norm initial, final = 0.284873 0.112499 Force max component initial, final = 0.19188 0.0807959 Final line search alpha, max atom move = 8.5125e-07 6.87775e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018264 | 0.018264 | 0.018264 | 0.0 | 76.22 Neigh | 0.003145 | 0.003145 | 0.003145 | 0.0 | 13.12 Comm | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001716 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176 -410.5139 -410.5139 -208.32785 -82.992338 -251.75194 -290.23928 -410.5139 0 1183 -410.51518 -410.51518 114.43556 112.00739 254.72401 -23.424719 -410.51518 0 Loop time of 0.0330811 on 1 procs for 7 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51389755 -410.515177046 -410.515177046 Force two-norm initial, final = 0.365519 0.248463 Force max component initial, final = 0.2488 0.218348 Final line search alpha, max atom move = 1.63631e-07 3.57286e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025509 | 0.025509 | 0.025509 | 0.0 | 77.11 Neigh | 0.0035417 | 0.0035417 | 0.0035417 | 0.0 | 10.71 Comm | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002888 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183 -410.53588 -410.53588 -197.76132 -34.469151 -71.746885 -487.06792 -410.53588 0 1186 -410.53597 -410.53597 78.807352 133.22195 117.71537 -14.515263 -410.53597 0 Loop time of 0.024524 on 1 procs for 3 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.535884423 -410.535969787 -410.535969787 Force two-norm initial, final = 0.443809 0.202901 Force max component initial, final = 0.417429 0.114151 Final line search alpha, max atom move = 1.6709e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020792 | 0.020792 | 0.020792 | 0.0 | 84.78 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.09 Comm | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002232 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186 -410.55274 -410.55274 -249.05946 -36.531708 -236.84509 -473.80159 -410.55274 0 1200 -410.55694 -410.55694 64.897685 166.11154 -16.752434 45.333951 -410.55694 0 1205 -410.55704 -410.55704 18.429914 -195.26586 172.46061 78.09499 -410.55704 0 Loop time of 0.0437961 on 1 procs for 19 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 = -410.552744508 -410.557039962 -410.557039962 Force two-norm initial, final = 0.527069 0.239334 Force max component initial, final = 0.405977 0.167246 Final line search alpha, max atom move = 1.20989e-07 2.0235e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032802 | 0.032802 | 0.032802 | 0.0 | 74.90 Neigh | 0.0059943 | 0.0059943 | 0.0059943 | 0.0 | 13.69 Comm | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 3.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003415 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205 -410.57221 -410.57221 -275.19128 -318.54547 -196.48707 -310.54128 -410.57221 0 1217 -410.57365 -410.57365 67.15759 98.742598 23.002837 79.727333 -410.57365 0 Loop time of 0.0404749 on 1 procs for 12 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 = -410.572210873 -410.573649158 -410.573649158 Force two-norm initial, final = 0.445338 0.124414 Force max component initial, final = 0.272892 0.0845852 Final line search alpha, max atom move = 4.30875e-07 3.64457e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029071 | 0.029071 | 0.029071 | 0.0 | 71.82 Neigh | 0.0065613 | 0.0065613 | 0.0065613 | 0.0 | 16.21 Comm | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.07 Other | | 0.003355 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217 -410.58299 -410.58299 -99.670293 141.90294 -304.27271 -136.64111 -410.58299 0 1219 -410.58308 -410.58308 130.10961 211.19451 54.233472 124.90086 -410.58308 0 Loop time of 0.0228429 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.582987012 -410.583082278 -410.583082278 Force two-norm initial, final = 0.329133 0.24094 Force max component initial, final = 0.2606 0.180837 Final line search alpha, max atom move = 1.61887e-07 2.92752e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019988 | 0.019988 | 0.019988 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002157 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219 -410.58119 -410.58119 170.58245 513.41333 -176.4459 174.77991 -410.58119 0 1222 -410.58126 -410.58126 101.58342 162.07904 40.8897 101.78152 -410.58126 0 Loop time of 0.022824 on 1 procs for 3 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.581187794 -410.581264316 -410.581264316 Force two-norm initial, final = 0.497561 0.192187 Force max component initial, final = 0.43965 0.138763 Final line search alpha, max atom move = 2.12635e-07 2.95059e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020014 | 0.020014 | 0.020014 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002147 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222 -410.56265 -410.56265 348.62396 683.4983 -90.049061 452.42265 -410.56265 0 1223 -410.56265 -410.56265 348.62396 683.4983 -90.049061 452.42265 -410.56265 0 Loop time of 0.024076 on 1 procs for 1 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.562647691 -410.562647691 -410.562647691 Force two-norm initial, final = 0.707929 0.707929 Force max component initial, final = 0.585327 0.585327 Final line search alpha, max atom move = 1.6293e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022266 | 0.022266 | 0.022266 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001334 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223 -410.52187 -410.52187 735.22981 1270.4122 -150.04798 1085.3253 -410.52187 0 1232 -410.52405 -410.52405 61.253137 67.508142 60.670926 55.580343 -410.52405 0 Loop time of 0.034719 on 1 procs for 9 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.521874113 -410.524051296 -410.524051296 Force two-norm initial, final = 1.45291 0.11426 Force max component initial, final = 1.08794 0.057803 Final line search alpha, max atom move = 6.77936e-07 3.91868e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02256 | 0.02256 | 0.02256 | 0.0 | 64.98 Neigh | 0.0050857 | 0.0050857 | 0.0050857 | 0.0 | 14.65 Comm | 0.004962 | 0.004962 | 0.004962 | 0.0 | 14.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002088 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 11 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 : 1232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232 -410.4632 -410.4632 498.4715 545.55827 49.190324 900.6659 -410.4632 0 1249 -410.46675 -410.46675 45.327965 47.640471 45.743503 42.599921 -410.46675 0 Loop time of 0.0564039 on 1 procs for 17 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.463200156 -410.466752517 -410.466752517 Force two-norm initial, final = 0.934542 0.0866397 Force max component initial, final = 0.771667 0.0408243 Final line search alpha, max atom move = 1.49088e-06 6.0864e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028634 | 0.028634 | 0.028634 | 0.0 | 50.77 Neigh | 0.0231 | 0.0231 | 0.0231 | 0.0 | 40.95 Comm | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.06 Other | | 0.003157 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249 -410.38723 -410.38723 489.71904 341.36263 65.64929 1062.1452 -410.38723 0 1263 -410.39306 -410.39306 96.185844 52.112843 81.199353 155.24534 -410.39306 0 Loop time of 0.0381091 on 1 procs for 14 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.387233154 -410.393060527 -410.393060527 Force two-norm initial, final = 1.01332 0.189085 Force max component initial, final = 0.910316 0.133044 Final line search alpha, max atom move = 2.25922e-07 3.00576e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028047 | 0.028047 | 0.028047 | 0.0 | 73.60 Neigh | 0.0053349 | 0.0053349 | 0.0053349 | 0.0 | 14.00 Comm | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.11 Other | | 0.003289 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 11 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 : 1263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263 -410.29915 -410.29915 519.11751 141.0188 122.02662 1294.3071 -410.29915 0 1281 -410.30884 -410.30884 62.780291 45.841669 -2.8342393 145.33344 -410.30884 0 Loop time of 0.0485761 on 1 procs for 18 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 = -410.29915312 -410.308844976 -410.308844976 Force two-norm initial, final = 1.19555 0.184137 Force max component initial, final = 1.10961 0.124582 Final line search alpha, max atom move = 3.15105e-07 3.92564e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032112 | 0.032112 | 0.032112 | 0.0 | 66.11 Neigh | 0.010682 | 0.010682 | 0.010682 | 0.0 | 21.99 Comm | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003823 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 1281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281 -410.2104 -410.2104 453.57159 -32.697162 60.187697 1333.2242 -410.2104 0 1300 -410.22069 -410.22069 111.18044 118.99402 202.72708 11.820206 -410.22069 0 1308 -410.2215 -410.2215 44.651316 86.103197 56.730481 -8.8797308 -410.2215 0 Loop time of 0.057241 on 1 procs for 27 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.210403215 -410.221502655 -410.221502655 Force two-norm initial, final = 1.18945 0.113458 Force max component initial, final = 1.1434 0.0738897 Final line search alpha, max atom move = 8.89977e-07 6.57602e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039611 | 0.039611 | 0.039611 | 0.0 | 69.20 Neigh | 0.010692 | 0.010692 | 0.010692 | 0.0 | 18.68 Comm | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 3.84 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.004653 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19391 ave 19391 max 19391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19391 Ave neighs/atom = 167.164 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 : 1308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308 -410.12407 -410.12407 413.85434 -95.645414 131.85814 1205.3503 -410.12407 0 1326 -410.13078 -410.13078 16.662332 91.52438 -69.415539 27.878157 -410.13078 0 Loop time of 0.0443189 on 1 procs for 18 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 = -410.124071486 -410.130775075 -410.130775075 Force two-norm initial, final = 1.09959 0.134925 Force max component initial, final = 1.03407 0.0785733 Final line search alpha, max atom move = 4.85495e-07 3.8147e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03398 | 0.03398 | 0.03398 | 0.0 | 76.67 Neigh | 0.0049081 | 0.0049081 | 0.0049081 | 0.0 | 11.07 Comm | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003833 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326 -410.03703 -410.03703 380.38652 -105.79359 3.7795897 1243.1736 -410.03703 0 1351 -410.0475 -410.0475 197.32192 238.1291 74.206395 279.63025 -410.0475 0 Loop time of 0.0626619 on 1 procs for 25 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.037033848 -410.047498042 -410.047498042 Force two-norm initial, final = 1.12033 0.330865 Force max component initial, final = 1.0669 0.239917 Final line search alpha, max atom move = 6.72313e-08 1.61299e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041032 | 0.041032 | 0.041032 | 0.0 | 65.48 Neigh | 0.014272 | 0.014272 | 0.014272 | 0.0 | 22.78 Comm | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.09 Other | | 0.004855 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 1351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351 -409.96624 -409.96624 581.00338 138.41808 136.60734 1467.9847 -409.96624 0 1358 -409.97143 -409.97143 74.653522 117.83649 108.5613 -2.4372285 -409.97143 0 Loop time of 0.027036 on 1 procs for 7 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.966238216 -409.971429024 -409.971429024 Force two-norm initial, final = 1.31329 0.208189 Force max component initial, final = 1.26012 0.101213 Final line search alpha, max atom move = 2.67245e-07 2.70486e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018794 | 0.018794 | 0.018794 | 0.0 | 69.52 Neigh | 0.0053051 | 0.0053051 | 0.0053051 | 0.0 | 19.62 Comm | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001874 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 12 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 : 1358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358 -409.90535 -409.90535 452.32801 112.64676 152.556 1091.7813 -409.90535 0 1400 -409.92476 -409.92476 77.186085 -2.982098 -532.78592 767.32627 -409.92476 0 1409 -409.92807 -409.92807 155.20132 181.85074 114.93023 168.82299 -409.92807 0 Loop time of 0.101161 on 1 procs for 51 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.905348398 -409.928068107 -409.928068107 Force two-norm initial, final = 0.998363 0.246702 Force max component initial, final = 0.937624 0.156238 Final line search alpha, max atom move = 1.91053e-07 2.98497e-08 Iterations, force evaluations = 51 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061158 | 0.061158 | 0.061158 | 0.0 | 60.46 Neigh | 0.028772 | 0.028772 | 0.028772 | 0.0 | 28.44 Comm | 0.0042069 | 0.0042069 | 0.0042069 | 0.0 | 4.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.06 Other | | 0.006941 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 1409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409 -409.88751 -409.88751 431.11292 183.37712 119.25945 990.7022 -409.88751 0 1418 -409.88929 -409.88929 65.244173 77.305493 83.307483 35.119543 -409.88929 0 Loop time of 0.0350389 on 1 procs for 9 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.887507247 -409.889288944 -409.889288944 Force two-norm initial, final = 0.891494 0.131563 Force max component initial, final = 0.851115 0.0715989 Final line search alpha, max atom move = 4.91571e-07 3.5196e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024626 | 0.024626 | 0.024626 | 0.0 | 70.28 Neigh | 0.0063546 | 0.0063546 | 0.0063546 | 0.0 | 18.14 Comm | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002699 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 1418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418 -409.86 -409.86 223.93304 -5.4153101 57.509582 619.70486 -409.86 0 1442 -409.8639 -409.8639 123.60221 190.87761 147.54472 32.384298 -409.8639 0 Loop time of 0.05089 on 1 procs for 24 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.860004394 -409.863897303 -409.863897303 Force two-norm initial, final = 0.554935 0.2464 Force max component initial, final = 0.532558 0.164077 Final line search alpha, max atom move = 1.39596e-07 2.29044e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034214 | 0.034214 | 0.034214 | 0.0 | 67.23 Neigh | 0.010939 | 0.010939 | 0.010939 | 0.0 | 21.50 Comm | 0.0020063 | 0.0020063 | 0.0020063 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003689 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 1442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442 -409.84401 -409.84401 175.35619 40.078491 101.62065 384.36943 -409.84401 0 1443 -409.84401 -409.84401 175.35619 40.078491 101.62065 384.36943 -409.84401 0 Loop time of 0.01788 on 1 procs for 1 steps with 116 atoms 111.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.844010743 -409.844010743 -409.844010743 Force two-norm initial, final = 0.383952 0.383952 Force max component initial, final = 0.330353 0.330353 Final line search alpha, max atom move = 5.77367e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015035 | 0.015035 | 0.015035 | 0.0 | 84.09 Neigh | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 4.39 Comm | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001483 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 1443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443 -409.83039 -409.83039 171.7175 -118.92063 53.310385 580.76274 -409.83039 0 1451 -409.83216 -409.83216 44.25332 9.9852469 78.336563 44.438149 -409.83216 0 Loop time of 0.032222 on 1 procs for 8 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 = -409.830392871 -409.832160456 -409.832160456 Force two-norm initial, final = 0.550142 0.109597 Force max component initial, final = 0.499146 0.0673363 Final line search alpha, max atom move = 5.71154e-07 3.84594e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025568 | 0.025568 | 0.025568 | 0.0 | 79.35 Neigh | 0.0027332 | 0.0027332 | 0.0027332 | 0.0 | 8.48 Comm | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.11 Other | | 0.00284 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451 -409.82509 -409.82509 24.686397 -92.755178 42.737466 124.0769 -409.82509 0 1496 -409.82982 -409.82982 29.679511 24.24677 19.362852 45.42891 -409.82982 0 Loop time of 0.103621 on 1 procs for 45 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.825094799 -409.829823202 -409.829823202 Force two-norm initial, final = 0.15549 0.0891229 Force max component initial, final = 0.106653 0.0390476 Final line search alpha, max atom move = 1.17145e-06 4.57421e-08 Iterations, force evaluations = 45 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064518 | 0.064518 | 0.064518 | 0.0 | 62.26 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 26.06 Comm | 0.0044408 | 0.0044408 | 0.0044408 | 0.0 | 4.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.07 Other | | 0.007591 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496 -409.829 -409.829 26.512779 18.484447 7.401214 53.652676 -409.829 0 1497 -409.829 -409.829 26.512779 18.484447 7.401214 53.652676 -409.829 0 Loop time of 0.0197899 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.829000102 -409.829000102 -409.829000102 Force two-norm initial, final = 0.090222 0.090222 Force max component initial, final = 0.0461173 0.0461173 Final line search alpha, max atom move = 8.27173e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016577 | 0.016577 | 0.016577 | 0.0 | 83.76 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 3.84 Comm | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001822 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497 -409.83426 -409.83426 44.359776 114.49759 20.109315 -1.5275756 -409.83426 0 1498 -409.83426 -409.83426 44.359776 114.49759 20.109315 -1.5275756 -409.83426 0 Loop time of 0.0171151 on 1 procs for 1 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.834260889 -409.834260889 -409.834260889 Force two-norm initial, final = 0.125355 0.125355 Force max component initial, final = 0.0984167 0.0984167 Final line search alpha, max atom move = 7.75213e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014957 | 0.014957 | 0.014957 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001637 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498 -409.84518 -409.84518 63.230899 278.49607 50.627969 -139.43134 -409.84518 0 1500 -409.84523 -409.84523 3.1233409 -31.53575 -16.705906 57.611678 -409.84523 0 1507 -409.84545 -409.84545 50.483906 76.298933 3.7626949 71.390091 -409.84545 0 Loop time of 0.0440609 on 1 procs for 9 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845183046 -409.845450988 -409.845450988 Force two-norm initial, final = 0.283656 0.0951528 Force max component initial, final = 0.239382 0.065574 Final line search alpha, max atom move = 1.07784e-06 7.06781e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03565 | 0.03565 | 0.03565 | 0.0 | 80.91 Neigh | 0.0044742 | 0.0044742 | 0.0044742 | 0.0 | 10.15 Comm | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 2.61 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Other | | 0.002753 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507 -409.86175 -409.86175 32.852817 249.96151 38.156684 -189.55974 -409.86175 0 1515 -409.86206 -409.86206 20.034166 12.133485 -4.2023927 52.171405 -409.86206 0 Loop time of 0.0488911 on 1 procs for 8 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.861752382 -409.862060268 -409.862060268 Force two-norm initial, final = 0.279293 0.0589967 Force max component initial, final = 0.214855 0.0448505 Final line search alpha, max atom move = 1.74491e-06 7.826e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042374 | 0.042374 | 0.042374 | 0.0 | 86.67 Neigh | 0.003521 | 0.003521 | 0.003521 | 0.0 | 7.20 Comm | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.002034 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515 -409.8843 -409.8843 -77.099136 131.50551 19.017793 -381.82071 -409.8843 0 1545 -409.88552 -409.88552 31.322317 12.698384 12.25419 69.014378 -409.88552 0 Loop time of 0.0596681 on 1 procs for 30 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.884296067 -409.885523313 -409.885523313 Force two-norm initial, final = 0.362189 0.066626 Force max component initial, final = 0.328193 0.0593279 Final line search alpha, max atom move = 2.57194e-06 1.52588e-07 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038144 | 0.038144 | 0.038144 | 0.0 | 63.93 Neigh | 0.014888 | 0.014888 | 0.014888 | 0.0 | 24.95 Comm | 0.0023582 | 0.0023582 | 0.0023582 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.004224 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545 -409.91588 -409.91588 -176.47268 38.047461 10.795602 -578.2611 -409.91588 0 1567 -409.91773 -409.91773 2.5111237 -27.190068 -3.871805 38.595244 -409.91773 0 Loop time of 0.0595548 on 1 procs for 22 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 = -409.915880103 -409.917734769 -409.917734769 Force two-norm initial, final = 0.521114 0.0790578 Force max component initial, final = 0.496982 0.0331736 Final line search alpha, max atom move = 1.14992e-06 3.8147e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037378 | 0.037378 | 0.037378 | 0.0 | 62.76 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 25.27 Comm | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.06 Other | | 0.00423 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 33 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 : 1567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567 -409.96028 -409.96028 -314.20412 -70.264892 -37.382549 -834.96493 -409.96028 0 1590 -409.96305 -409.96305 119.45012 216.88328 -43.352473 184.81954 -409.96305 0 Loop time of 0.058161 on 1 procs for 23 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.960277078 -409.963049599 -409.963049599 Force two-norm initial, final = 0.743102 0.250248 Force max component initial, final = 0.717445 0.186293 Final line search alpha, max atom move = 1.02384e-07 1.90735e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039024 | 0.039024 | 0.039024 | 0.0 | 67.10 Neigh | 0.012315 | 0.012315 | 0.012315 | 0.0 | 21.17 Comm | 0.0023205 | 0.0023205 | 0.0023205 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.004456 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 27 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 : 1590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590 -410.01685 -410.01685 -239.24818 196.53751 -98.395041 -815.887 -410.01685 0 1600 -410.02075 -410.02075 -234.59058 -311.31384 -376.79379 -15.664113 -410.02075 0 1631 -410.02417 -410.02417 40.596173 45.013091 33.426101 43.349326 -410.02417 0 Loop time of 0.0873911 on 1 procs for 41 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 = -410.016853168 -410.024169738 -410.024169738 Force two-norm initial, final = 0.770941 0.0734438 Force max component initial, final = 0.700767 0.0386376 Final line search alpha, max atom move = 1.23823e-06 4.78421e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056659 | 0.056659 | 0.056659 | 0.0 | 64.83 Neigh | 0.020358 | 0.020358 | 0.020358 | 0.0 | 23.30 Comm | 0.003463 | 0.003463 | 0.003463 | 0.0 | 3.96 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.08 Other | | 0.006821 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631 -410.09104 -410.09104 -323.28985 122.53299 -41.299982 -1051.1026 -410.09104 0 1640 -410.09566 -410.09566 86.384212 104.29485 98.387112 56.470678 -410.09566 0 Loop time of 0.0292912 on 1 procs for 9 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.091043144 -410.095656378 -410.095656378 Force two-norm initial, final = 0.956095 0.174912 Force max component initial, final = 0.902453 0.089491 Final line search alpha, max atom move = 3.4468e-07 3.08457e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021434 | 0.021434 | 0.021434 | 0.0 | 73.18 Neigh | 0.0044451 | 0.0044451 | 0.0044451 | 0.0 | 15.18 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002307 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640 -410.16554 -410.16554 -270.10214 208.83157 18.332915 -1037.4709 -410.16554 0 1648 -410.17336 -410.17336 105.97756 177.39248 -21.040743 161.58095 -410.17336 0 Loop time of 0.0313129 on 1 procs for 8 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.165543202 -410.173355807 -410.173355807 Force two-norm initial, final = 0.964157 0.265903 Force max component initial, final = 0.890396 0.152148 Final line search alpha, max atom move = 1.41994e-07 2.16041e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024406 | 0.024406 | 0.024406 | 0.0 | 77.94 Neigh | 0.0029395 | 0.0029395 | 0.0029395 | 0.0 | 9.39 Comm | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002847 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648 -410.24427 -410.24427 -274.50041 216.03969 -98.897769 -940.64315 -410.24427 0 1700 -410.26888 -410.26888 -60.583131 88.756975 -250.31585 -20.190514 -410.26888 0 1708 -410.26916 -410.26916 98.485751 100.61572 101.52081 93.320722 -410.26916 0 Loop time of 0.0958209 on 1 procs for 60 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 = -410.244269817 -410.269164613 -410.269164613 Force two-norm initial, final = 0.889043 0.177881 Force max component initial, final = 0.806972 0.0870623 Final line search alpha, max atom move = 3.11625e-07 2.71308e-08 Iterations, force evaluations = 60 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069962 | 0.069962 | 0.069962 | 0.0 | 73.01 Neigh | 0.014054 | 0.014054 | 0.014054 | 0.0 | 14.67 Comm | 0.003495 | 0.003495 | 0.003495 | 0.0 | 3.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.09 Other | | 0.0082 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708 -410.34484 -410.34484 -348.72821 -1.1946171 37.232776 -1082.2228 -410.34484 0 1745 -410.35627 -410.35627 39.507473 37.753526 31.409057 49.359836 -410.35627 0 Loop time of 0.157335 on 1 procs for 37 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.344839178 -410.356266857 -410.356266857 Force two-norm initial, final = 0.99646 0.0871238 Force max component initial, final = 0.927923 0.0423341 Final line search alpha, max atom move = 7.94544e-07 3.36363e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11359 | 0.11359 | 0.11359 | 0.0 | 72.19 Neigh | 0.03411 | 0.03411 | 0.03411 | 0.0 | 21.68 Comm | 0.0032134 | 0.0032134 | 0.0032134 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.05 Other | | 0.006348 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745 -410.42859 -410.42859 -459.59982 -252.15308 -4.1696432 -1122.4767 -410.42859 0 1800 -410.44034 -410.44034 -76.559432 -165.46542 23.328768 -87.541641 -410.44034 0 1854 -410.44431 -410.44431 101.42025 120.15548 161.50706 22.598214 -410.44431 0 Loop time of 0.191757 on 1 procs for 109 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428591186 -410.444306667 -410.444306667 Force two-norm initial, final = 1.032 0.175822 Force max component initial, final = 0.96201 0.138336 Final line search alpha, max atom move = 3.54735e-07 4.90726e-08 Iterations, force evaluations = 109 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10717 | 0.10717 | 0.10717 | 0.0 | 55.89 Neigh | 0.065412 | 0.065412 | 0.065412 | 0.0 | 34.11 Comm | 0.0065088 | 0.0065088 | 0.0065088 | 0.0 | 3.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.07 Other | | 0.0125 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854 -410.51124 -410.51124 -440.73383 -373.72723 168.36183 -1116.8361 -410.51124 0 1876 -410.51601 -410.51601 101.83122 186.35554 79.79749 39.34062 -410.51601 0 Loop time of 0.0431499 on 1 procs for 22 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.511239611 -410.516011275 -410.516011275 Force two-norm initial, final = 1.05734 0.18167 Force max component initial, final = 0.956615 0.159571 Final line search alpha, max atom move = 2.39059e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031223 | 0.031223 | 0.031223 | 0.0 | 72.36 Neigh | 0.0067656 | 0.0067656 | 0.0067656 | 0.0 | 15.68 Comm | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.11 Other | | 0.003489 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876 -410.56537 -410.56537 -394.50609 -444.86385 141.70606 -880.36049 -410.56537 0 1900 -410.56982 -410.56982 54.699907 150.13548 -68.735415 82.699656 -410.56982 0 Loop time of 0.0514588 on 1 procs for 24 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.565369612 -410.569820368 -410.569820368 Force two-norm initial, final = 0.886216 0.167616 Force max component initial, final = 0.753725 0.128523 Final line search alpha, max atom move = 3.13322e-07 4.02691e-08 Iterations, force evaluations = 24 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0372 | 0.0372 | 0.0372 | 0.0 | 72.29 Neigh | 0.0080719 | 0.0080719 | 0.0080719 | 0.0 | 15.69 Comm | 0.0019279 | 0.0019279 | 0.0019279 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.10 Other | | 0.004207 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900 -410.59924 -410.59924 -304.30333 -482.56442 85.280859 -515.62642 -410.59924 0 1908 -410.60085 -410.60085 190.88447 276.26653 248.57308 47.813798 -410.60085 0 Loop time of 0.0304909 on 1 procs for 8 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.599238972 -410.600854475 -410.600854475 Force two-norm initial, final = 0.635224 0.332138 Force max component initial, final = 0.441298 0.236435 Final line search alpha, max atom move = 8.06713e-08 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022852 | 0.022852 | 0.022852 | 0.0 | 74.95 Neigh | 0.0034776 | 0.0034776 | 0.0034776 | 0.0 | 11.41 Comm | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.00303 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908 -410.60887 -410.60887 66.248966 -181.95678 522.85903 -142.15535 -410.60887 0 1912 -410.60909 -410.60909 61.111098 80.17627 142.99608 -39.83906 -410.60909 0 Loop time of 0.0198572 on 1 procs for 4 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 = -410.60887316 -410.609090485 -410.609090485 Force two-norm initial, final = 0.50152 0.181408 Force max component initial, final = 0.447326 0.122301 Final line search alpha, max atom move = 2.73501e-07 3.34493e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017405 | 0.017405 | 0.017405 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001838 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912 -410.59995 -410.59995 197.34746 138.93396 284.04572 169.06269 -410.59995 0 1913 -410.59995 -410.59995 197.34746 138.93396 284.04572 169.06269 -410.59995 0 Loop time of 0.023433 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.599948904 -410.599948904 -410.599948904 Force two-norm initial, final = 0.318211 0.318211 Force max component initial, final = 0.243013 0.243013 Final line search alpha, max atom move = 7.84876e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020395 | 0.020395 | 0.020395 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.002338 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913 -410.58739 -410.58739 338.82559 -44.0398 655.74827 404.76828 -410.58739 0 1922 -410.58792 -410.58792 43.067278 67.093835 73.106082 -10.998084 -410.58792 0 Loop time of 0.0349629 on 1 procs for 9 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.587394533 -410.587924319 -410.587924319 Force two-norm initial, final = 0.666521 0.112765 Force max component initial, final = 0.56102 0.0625385 Final line search alpha, max atom move = 6.97415e-07 4.36153e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026267 | 0.026267 | 0.026267 | 0.0 | 75.13 Neigh | 0.0043581 | 0.0043581 | 0.0043581 | 0.0 | 12.46 Comm | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.003091 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922 -410.56375 -410.56375 391.18365 112.02372 507.9254 553.60185 -410.56375 0 1924 -410.56376 -410.56376 130.16834 -91.767731 226.52701 255.74573 -410.56376 0 Loop time of 0.021559 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.563754317 -410.563763916 -410.563763916 Force two-norm initial, final = 0.658069 0.319589 Force max component initial, final = 0.47373 0.21887 Final line search alpha, max atom move = 8.71455e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016666 | 0.016666 | 0.016666 | 0.0 | 77.30 Neigh | 0.002351 | 0.002351 | 0.002351 | 0.0 | 10.91 Comm | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001799 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924 -410.53137 -410.53137 594.53613 55.379444 682.7385 1045.4904 -410.53137 0 1933 -410.53457 -410.53457 118.18604 -219.52824 344.58164 229.50474 -410.53457 0 Loop time of 0.0345449 on 1 procs for 9 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.531372763 -410.53457195 -410.53457195 Force two-norm initial, final = 1.1052 0.422442 Force max component initial, final = 0.89482 0.295038 Final line search alpha, max atom move = 6.79108e-08 2.00363e-08 Iterations, force evaluations = 9 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025957 | 0.025957 | 0.025957 | 0.0 | 75.14 Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 13.11 Comm | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.11 Other | | 0.002823 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933 -410.50231 -410.50231 593.72566 -67.231963 749.5779 1098.831 -410.50231 0 1935 -410.50231 -410.50231 529.74294 -108.56784 682.63138 1015.1653 -410.50231 0 Loop time of 0.0222359 on 1 procs for 2 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502305904 -410.502312191 -410.502312191 Force two-norm initial, final = 1.15447 1.06687 Force max component initial, final = 0.94081 0.869191 Final line search alpha, max atom move = 1.0972e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017346 | 0.017346 | 0.017346 | 0.0 | 78.01 Neigh | 0.002274 | 0.002274 | 0.002274 | 0.0 | 10.23 Comm | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001867 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935 -410.46792 -410.46792 971.6237 -12.99319 1035.7519 1892.1124 -410.46792 0 1944 -410.4756 -410.4756 84.299308 63.548904 58.988296 130.36072 -410.4756 0 Loop time of 0.0368619 on 1 procs for 9 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467920532 -410.475598638 -410.475598638 Force two-norm initial, final = 1.87877 0.230245 Force max component initial, final = 1.62009 0.111604 Final line search alpha, max atom move = 2.0422e-07 2.27919e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026137 | 0.026137 | 0.026137 | 0.0 | 70.90 Neigh | 0.0057654 | 0.0057654 | 0.0057654 | 0.0 | 15.64 Comm | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.003432 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944 -410.45014 -410.45014 444.07652 132.80632 316.49129 882.93196 -410.45014 0 1947 -410.4503 -410.4503 124.88378 162.06978 156.26557 56.315971 -410.4503 0 Loop time of 0.0232899 on 1 procs for 3 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.450137137 -410.450298019 -410.450298019 Force two-norm initial, final = 0.837314 0.285418 Force max component initial, final = 0.756507 0.138919 Final line search alpha, max atom move = 1.25536e-07 1.74394e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01754 | 0.01754 | 0.01754 | 0.0 | 75.31 Neigh | 0.0028589 | 0.0028589 | 0.0028589 | 0.0 | 12.28 Comm | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.002034 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947 -410.43139 -410.43139 392.11052 191.00656 329.75596 655.56903 -410.43139 0 1974 -410.44482 -410.44482 50.309739 101.46718 84.013695 -34.551661 -410.44482 0 Loop time of 0.0686612 on 1 procs for 27 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.431393762 -410.44482387 -410.44482387 Force two-norm initial, final = 0.705666 0.159469 Force max component initial, final = 0.561833 0.0869766 Final line search alpha, max atom move = 4.38589e-07 3.8147e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038524 | 0.038524 | 0.038524 | 0.0 | 56.11 Neigh | 0.023649 | 0.023649 | 0.023649 | 0.0 | 34.44 Comm | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.07 Other | | 0.004514 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974 -410.44008 -410.44008 204.70876 142.62728 159.25075 312.24825 -410.44008 0 1975 -410.44008 -410.44008 204.70876 142.62728 159.25075 312.24825 -410.44008 0 Loop time of 0.0196259 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440082498 -410.440082498 -410.440082498 Force two-norm initial, final = 0.341388 0.341388 Force max component initial, final = 0.267682 0.267682 Final line search alpha, max atom move = 7.12543e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016158 | 0.016158 | 0.016158 | 0.0 | 82.33 Neigh | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 5.64 Comm | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001734 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975 -410.44503 -410.44503 258.3665 171.36773 147.07962 456.65216 -410.44503 0 1976 -410.44503 -410.44503 258.3665 171.36773 147.07962 456.65216 -410.44503 0 Loop time of 0.0158219 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445027392 -410.445027392 -410.445027392 Force two-norm initial, final = 0.449928 0.449928 Force max component initial, final = 0.391476 0.391476 Final line search alpha, max atom move = 4.8722e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013311 | 0.013311 | 0.013311 | 0.0 | 84.13 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.63 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001284 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976 -410.4586 -410.4586 206.5183 175.90294 48.669544 394.98242 -410.4586 0 1977 -410.4586 -410.4586 206.5183 175.90294 48.669544 394.98242 -410.4586 0 Loop time of 0.0171051 on 1 procs for 1 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458597591 -410.458597591 -410.458597591 Force two-norm initial, final = 0.391197 0.391197 Force max component initial, final = 0.338608 0.338608 Final line search alpha, max atom move = 5.63291e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014391 | 0.014391 | 0.014391 | 0.0 | 84.13 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 4.39 Comm | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.00142 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977 -410.47748 -410.47748 49.004967 131.29774 -128.95231 144.66947 -410.47748 0 1996 -410.47923 -410.47923 53.685376 70.477628 97.732544 -7.1540427 -410.47923 0 Loop time of 0.0461049 on 1 procs for 19 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.477479568 -410.479229484 -410.479229484 Force two-norm initial, final = 0.27004 0.125721 Force max component initial, final = 0.124021 0.0837952 Final line search alpha, max atom move = 4.62187e-07 3.87291e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033118 | 0.033118 | 0.033118 | 0.0 | 71.83 Neigh | 0.0077288 | 0.0077288 | 0.0077288 | 0.0 | 16.76 Comm | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.003585 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996 -410.50048 -410.50048 -192.20154 -25.937361 -151.46926 -399.198 -410.50048 0 2000 -410.5011 -410.5011 83.507489 438.4232 528.08367 -715.9844 -410.5011 0 2002 -410.50152 -410.50152 170.74411 103.40316 133.19785 275.63133 -410.50152 0 Loop time of 0.0255651 on 1 procs for 6 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.500480267 -410.501518771 -410.501518771 Force two-norm initial, final = 0.403198 0.282094 Force max component initial, final = 0.342217 0.236293 Final line search alpha, max atom move = 1.15859e-07 2.73766e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018937 | 0.018937 | 0.018937 | 0.0 | 74.07 Neigh | 0.0037429 | 0.0037429 | 0.0037429 | 0.0 | 14.64 Comm | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 3.84 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.001867 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 2002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002 -410.52216 -410.52216 -131.35324 -34.856598 -171.18213 -188.02101 -410.52216 0 2015 -410.52392 -410.52392 19.689489 44.36854 54.907715 -40.207789 -410.52392 0 Loop time of 0.0424871 on 1 procs for 13 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.522163771 -410.523921881 -410.523921881 Force two-norm initial, final = 0.291415 0.101084 Force max component initial, final = 0.16114 0.0470559 Final line search alpha, max atom move = 8.10673e-07 3.8147e-08 Iterations, force evaluations = 13 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033457 | 0.033457 | 0.033457 | 0.0 | 78.75 Neigh | 0.0039768 | 0.0039768 | 0.0039768 | 0.0 | 9.36 Comm | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003582 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 2015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015 -410.54354 -410.54354 -302.36958 -108.10431 -288.79448 -510.20995 -410.54354 0 2025 -410.54519 -410.54519 62.105813 73.508165 58.000433 54.808841 -410.54519 0 Loop time of 0.0353181 on 1 procs for 10 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.543542317 -410.545194672 -410.545194672 Force two-norm initial, final = 0.533654 0.115285 Force max component initial, final = 0.437218 0.0629748 Final line search alpha, max atom move = 5.91882e-07 3.72736e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026085 | 0.026085 | 0.026085 | 0.0 | 73.86 Neigh | 0.0050673 | 0.0050673 | 0.0050673 | 0.0 | 14.35 Comm | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002887 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 9 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 : 2025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025 -410.56238 -410.56238 -219.08364 -30.444936 -289.39651 -337.40947 -410.56238 0 2035 -410.56364 -410.56364 65.355194 105.32788 73.172117 17.565586 -410.56364 0 Loop time of 0.0399802 on 1 procs for 10 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.562384142 -410.563635986 -410.563635986 Force two-norm initial, final = 0.402265 0.129762 Force max component initial, final = 0.289063 0.0902146 Final line search alpha, max atom move = 5.03113e-07 4.53881e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028426 | 0.028426 | 0.028426 | 0.0 | 71.10 Neigh | 0.0069063 | 0.0069063 | 0.0069063 | 0.0 | 17.27 Comm | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.003181 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035 -410.57529 -410.57529 -91.957271 164.68455 -234.98802 -205.56834 -410.57529 0 2045 -410.5762 -410.5762 35.399891 70.65492 6.2688643 29.275888 -410.5762 0 Loop time of 0.0357771 on 1 procs for 10 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.575286517 -410.576197419 -410.576197419 Force two-norm initial, final = 0.314871 0.0875853 Force max component initial, final = 0.201275 0.0605051 Final line search alpha, max atom move = 8.87082e-07 5.3673e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029061 | 0.029061 | 0.029061 | 0.0 | 81.23 Neigh | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 6.59 Comm | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.12 Other | | 0.003202 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045 -410.57655 -410.57655 70.808856 382.44287 -231.70416 61.68786 -410.57655 0 2048 -410.57662 -410.57662 53.019568 111.81052 -4.9520612 52.200246 -410.57662 0 Loop time of 0.023834 on 1 procs for 3 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 = -410.576547654 -410.576620049 -410.576620049 Force two-norm initial, final = 0.391979 0.123536 Force max component initial, final = 0.327547 0.0957412 Final line search alpha, max atom move = 7.51958e-07 7.19933e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020869 | 0.020869 | 0.020869 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.002262 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 2048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048 -410.5591 -410.5591 284.43957 624.28438 -152.36621 381.40056 -410.5591 0 2049 -410.5591 -410.5591 284.43957 624.28438 -152.36621 381.40056 -410.5591 0 Loop time of 0.021791 on 1 procs for 1 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55909563 -410.55909563 -410.55909563 Force two-norm initial, final = 0.657676 0.657676 Force max component initial, final = 0.534681 0.534681 Final line search alpha, max atom move = 1.78363e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019067 | 0.019067 | 0.019067 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.002089 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049 -410.51833 -410.51833 652.65138 1194.9738 -231.51671 994.49708 -410.51833 0 2066 -410.52331 -410.52331 11.026958 21.615382 -14.217512 25.683006 -410.52331 0 Loop time of 0.0513701 on 1 procs for 17 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.518334029 -410.523306197 -410.523306197 Force two-norm initial, final = 1.38691 0.0517261 Force max component initial, final = 1.02346 0.0219996 Final line search alpha, max atom move = 3.46797e-06 7.62939e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035894 | 0.035894 | 0.035894 | 0.0 | 69.87 Neigh | 0.0093558 | 0.0093558 | 0.0093558 | 0.0 | 18.21 Comm | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.004157 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066 -410.46327 -410.46327 432.74241 486.53322 -37.970918 849.66493 -410.46327 0 2086 -410.46752 -410.46752 86.058538 52.078343 142.88684 63.210428 -410.46752 0 Loop time of 0.0476439 on 1 procs for 20 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 = -410.463271604 -410.467518196 -410.467518196 Force two-norm initial, final = 0.884772 0.148217 Force max component initial, final = 0.728032 0.122489 Final line search alpha, max atom move = 4.90467e-07 6.00768e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033809 | 0.033809 | 0.033809 | 0.0 | 70.96 Neigh | 0.0082517 | 0.0082517 | 0.0082517 | 0.0 | 17.32 Comm | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003819 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 2086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086 -410.39057 -410.39057 514.64481 337.93514 154.80093 1051.1984 -410.39057 0 2100 -410.39491 -410.39491 11.381901 40.806958 41.61985 -48.281106 -410.39491 0 2112 -410.39569 -410.39569 35.029683 45.229896 44.71293 15.146224 -410.39569 0 Loop time of 0.054292 on 1 procs for 26 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.390567042 -410.395691921 -410.395691921 Force two-norm initial, final = 0.997301 0.0762108 Force max component initial, final = 0.900938 0.0387794 Final line search alpha, max atom move = 1.13839e-06 4.41462e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035332 | 0.035332 | 0.035332 | 0.0 | 65.08 Neigh | 0.012844 | 0.012844 | 0.012844 | 0.0 | 23.66 Comm | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 3.97 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003901 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112 -410.30503 -410.30503 446.91565 135.1574 81.624357 1123.9652 -410.30503 0 2137 -410.31214 -410.31214 103.66841 153.72149 113.42881 43.854948 -410.31214 0 Loop time of 0.0940182 on 1 procs for 25 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.305034122 -410.312136194 -410.312136194 Force two-norm initial, final = 1.0356 0.178664 Force max component initial, final = 0.963642 0.131856 Final line search alpha, max atom move = 2.89309e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07804 | 0.07804 | 0.07804 | 0.0 | 83.01 Neigh | 0.009711 | 0.009711 | 0.009711 | 0.0 | 10.33 Comm | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.05 Other | | 0.004281 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137 -410.21378 -410.21378 489.70011 73.195032 172.6944 1223.2109 -410.21378 0 2186 -410.22575 -410.22575 25.639194 45.027863 32.471936 -0.58221752 -410.22575 0 Loop time of 0.170374 on 1 procs for 49 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.213775248 -410.225750307 -410.225750307 Force two-norm initial, final = 1.12313 0.0693067 Force max component initial, final = 1.04902 0.0386385 Final line search alpha, max atom move = 1.97456e-06 7.62939e-08 Iterations, force evaluations = 49 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10819 | 0.10819 | 0.10819 | 0.0 | 63.50 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 20.72 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 11.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.05 Other | | 0.006583 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 2186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186 -410.1286 -410.1286 388.7717 -140.03943 106.58539 1199.7691 -410.1286 0 2200 -410.13496 -410.13496 51.144889 67.465808 56.751899 29.216962 -410.13496 0 Loop time of 0.0859041 on 1 procs for 14 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.128603978 -410.134962401 -410.134962401 Force two-norm initial, final = 1.09929 0.128975 Force max component initial, final = 1.0293 0.0579148 Final line search alpha, max atom move = 6.36215e-07 3.68462e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077009 | 0.077009 | 0.077009 | 0.0 | 89.65 Neigh | 0.0045671 | 0.0045671 | 0.0045671 | 0.0 | 5.32 Comm | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Other | | 0.003063 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200 -410.03991 -410.03991 415.33458 -134.94329 133.51963 1247.4274 -410.03991 0 2231 -410.05304 -410.05304 134.53908 121.91701 199.65357 82.046669 -410.05304 0 Loop time of 0.110112 on 1 procs for 31 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.039914 -410.05304425 -410.05304425 Force two-norm initial, final = 1.15697 0.240798 Force max component initial, final = 1.07051 0.171387 Final line search alpha, max atom move = 1.15714e-07 1.98319e-08 Iterations, force evaluations = 31 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089648 | 0.089648 | 0.089648 | 0.0 | 81.42 Neigh | 0.012421 | 0.012421 | 0.012421 | 0.0 | 11.28 Comm | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.05 Other | | 0.005451 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231 -409.97643 -409.97643 516.7231 42.943291 266.91745 1240.3086 -409.97643 0 2238 -409.97997 -409.97997 119.46175 140.92398 121.03669 96.424592 -409.97997 0 Loop time of 0.0284672 on 1 procs for 7 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.976428685 -409.979966717 -409.979966717 Force two-norm initial, final = 1.12688 0.209212 Force max component initial, final = 1.06475 0.121046 Final line search alpha, max atom move = 1.57534e-07 1.90688e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021199 | 0.021199 | 0.021199 | 0.0 | 74.47 Neigh | 0.0046334 | 0.0046334 | 0.0046334 | 0.0 | 16.28 Comm | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.00174 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 12 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 : 2238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238 -409.91563 -409.91563 493.0979 138.9488 167.87173 1172.4732 -409.91563 0 2285 -409.92775 -409.92775 27.605563 -1.8166276 15.866424 68.766893 -409.92775 0 Loop time of 0.090224 on 1 procs for 47 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.915634399 -409.927745339 -409.927745339 Force two-norm initial, final = 1.06785 0.114796 Force max component initial, final = 1.00687 0.0590521 Final line search alpha, max atom move = 6.49513e-07 3.83551e-08 Iterations, force evaluations = 47 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059935 | 0.059935 | 0.059935 | 0.0 | 66.43 Neigh | 0.02142 | 0.02142 | 0.02142 | 0.0 | 23.74 Comm | 0.0033376 | 0.0033376 | 0.0033376 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.07 Other | | 0.005473 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 51 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 : 2285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285 -409.88262 -409.88262 319.04333 -4.6728999 30.359182 931.44371 -409.88262 0 2300 -409.88681 -409.88681 126.93912 11.159189 16.114583 353.54358 -409.88681 0 2349 -409.89454 -409.89454 51.081565 91.2639 28.156879 33.823918 -409.89454 0 Loop time of 0.209247 on 1 procs for 64 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.882616299 -409.894541562 -409.894541562 Force two-norm initial, final = 0.843471 0.10995 Force max component initial, final = 0.80024 0.0784367 Final line search alpha, max atom move = 9.63832e-07 7.55998e-08 Iterations, force evaluations = 64 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093051 | 0.093051 | 0.093051 | 0.0 | 44.47 Neigh | 0.076163 | 0.076163 | 0.076163 | 0.0 | 36.40 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 9.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.04 Other | | 0.01984 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 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 : 2349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2349 -409.86524 -409.86524 211.45366 10.094847 8.4479327 615.8182 -409.86524 0 2358 -409.86631 -409.86631 25.650609 36.06208 33.098751 7.790996 -409.86631 0 Loop time of 0.0471289 on 1 procs for 9 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.865238535 -409.86631033 -409.86631033 Force two-norm initial, final = 0.547406 0.0824442 Force max component initial, final = 0.529214 0.0309978 Final line search alpha, max atom move = 1.23063e-06 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031835 | 0.031835 | 0.031835 | 0.0 | 67.55 Neigh | 0.010594 | 0.010594 | 0.010594 | 0.0 | 22.48 Comm | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003239 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 12 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 : 2358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358 -409.84579 -409.84579 86.110611 -108.44497 -6.2089396 372.98574 -409.84579 0 2371 -409.84738 -409.84738 130.97283 221.36106 16.250778 155.30665 -409.84738 0 Loop time of 0.0273581 on 1 procs for 13 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845792554 -409.847375713 -409.847375713 Force two-norm initial, final = 0.350501 0.241156 Force max component initial, final = 0.320587 0.1903 Final line search alpha, max atom move = 1.87115e-07 3.56081e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021421 | 0.021421 | 0.021421 | 0.0 | 78.30 Neigh | 0.0030344 | 0.0030344 | 0.0030344 | 0.0 | 11.09 Comm | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001981 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 2371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2371 -409.83411 -409.83411 132.31543 71.471124 -26.162686 351.63786 -409.83411 0 2400 -409.83586 -409.83586 -326.0104 -364.87708 -349.37549 -263.77863 -409.83586 0 2416 -409.83893 -409.83893 36.640082 42.747394 32.390264 34.782589 -409.83893 0 Loop time of 0.0702012 on 1 procs for 45 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.834105529 -409.838934119 -409.838934119 Force two-norm initial, final = 0.319161 0.0707847 Force max component initial, final = 0.302235 0.0367434 Final line search alpha, max atom move = 2.13259e-06 7.83586e-08 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048947 | 0.048947 | 0.048947 | 0.0 | 69.72 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 19.22 Comm | 0.0026338 | 0.0026338 | 0.0026338 | 0.0 | 3.75 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.07 Other | | 0.005058 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 2416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2416 -409.8322 -409.8322 20.867025 -53.61907 1.6041269 114.61602 -409.8322 0 2417 -409.8322 -409.8322 20.867025 -53.61907 1.6041269 114.61602 -409.8322 0 Loop time of 0.0141611 on 1 procs for 1 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.832199552 -409.832199552 -409.832199552 Force two-norm initial, final = 0.120183 0.120183 Force max component initial, final = 0.0985195 0.0985195 Final line search alpha, max atom move = 7.74404e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011918 | 0.011918 | 0.011918 | 0.0 | 84.16 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 5.23 Comm | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.10 Other | | 0.00105 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 2417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2417 -409.83156 -409.83156 18.555309 -56.348994 -9.1358335 121.15075 -409.83156 0 2432 -409.83192 -409.83192 62.383283 84.790329 34.502209 67.857312 -409.83192 0 Loop time of 0.0384049 on 1 procs for 15 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.831558407 -409.831917988 -409.831917988 Force two-norm initial, final = 0.126281 0.115172 Force max component initial, final = 0.104137 0.0728861 Final line search alpha, max atom move = 7.16473e-07 5.2221e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027516 | 0.027516 | 0.027516 | 0.0 | 71.65 Neigh | 0.0064847 | 0.0064847 | 0.0064847 | 0.0 | 16.89 Comm | 0.00141 | 0.00141 | 0.00141 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.00296 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2432 -409.83731 -409.83731 76.292329 178.63105 44.67632 5.5696214 -409.83731 0 2433 -409.83731 -409.83731 76.292329 178.63105 44.67632 5.5696214 -409.83731 0 Loop time of 0.0155001 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.837312429 -409.837312429 -409.837312429 Force two-norm initial, final = 0.168108 0.168108 Force max component initial, final = 0.153539 0.153539 Final line search alpha, max atom move = 2.48451e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013787 | 0.013787 | 0.013787 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001283 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2433 -409.84839 -409.84839 87.332507 336.34505 70.061907 -144.40944 -409.84839 0 2442 -409.8486 -409.8486 22.665236 11.570171 17.305545 39.119992 -409.8486 0 Loop time of 0.024802 on 1 procs for 9 steps with 116 atoms 112.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.848387498 -409.848598632 -409.848598632 Force two-norm initial, final = 0.325416 0.0595853 Force max component initial, final = 0.2891 0.0336312 Final line search alpha, max atom move = 2.34739e-06 7.89456e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018373 | 0.018373 | 0.018373 | 0.0 | 74.08 Neigh | 0.0037487 | 0.0037487 | 0.0037487 | 0.0 | 15.11 Comm | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.001802 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 2442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2442 -409.86521 -409.86521 -4.623609 177.13597 44.630317 -235.63712 -409.86521 0 2455 -409.86579 -409.86579 52.952938 53.824223 64.420628 40.613964 -409.86579 0 Loop time of 0.027133 on 1 procs for 13 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.865208195 -409.865786364 -409.865786364 Force two-norm initial, final = 0.269943 0.0933009 Force max component initial, final = 0.202547 0.0553718 Final line search alpha, max atom move = 1.20107e-06 6.65052e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022145 | 0.022145 | 0.022145 | 0.0 | 81.62 Neigh | 0.002284 | 0.002284 | 0.002284 | 0.0 | 8.42 Comm | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.001887 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 2455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2455 -409.8888 -409.8888 -56.171927 165.44331 78.952515 -412.9116 -409.8888 0 2463 -409.88944 -409.88944 61.021067 103.21452 52.839713 27.008971 -409.88944 0 Loop time of 0.0260749 on 1 procs for 8 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.888795959 -409.889437119 -409.889437119 Force two-norm initial, final = 0.406271 0.114187 Force max component initial, final = 0.354904 0.0886976 Final line search alpha, max atom move = 7.21795e-07 6.40215e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01949 | 0.01949 | 0.01949 | 0.0 | 74.74 Neigh | 0.0036418 | 0.0036418 | 0.0036418 | 0.0 | 13.97 Comm | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002013 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2463 -409.9201 -409.9201 -150.0416 126.04366 45.374082 -621.54256 -409.9201 0 2491 -409.92319 -409.92319 75.884032 41.859497 147.18364 38.608963 -409.92319 0 Loop time of 0.0556531 on 1 procs for 28 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.920099058 -409.923193527 -409.923193527 Force two-norm initial, final = 0.572275 0.138878 Force max component initial, final = 0.534163 0.126466 Final line search alpha, max atom move = 4.98834e-07 6.30853e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037305 | 0.037305 | 0.037305 | 0.0 | 67.03 Neigh | 0.011899 | 0.011899 | 0.011899 | 0.0 | 21.38 Comm | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.00415 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 2491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2491 -409.96534 -409.96534 -237.15792 -0.87038816 108.80914 -819.4125 -409.96534 0 2500 -409.96804 -409.96804 -7.9529279 39.26662 41.590631 -104.71603 -409.96804 0 2517 -409.96966 -409.96966 95.248438 114.95091 98.387268 72.407131 -409.96966 0 Loop time of 0.0645471 on 1 procs for 26 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.965340781 -409.969660109 -409.969660109 Force two-norm initial, final = 0.741566 0.156186 Force max component initial, final = 0.704039 0.0987284 Final line search alpha, max atom move = 3.86383e-07 3.8147e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045063 | 0.045063 | 0.045063 | 0.0 | 69.81 Neigh | 0.012893 | 0.012893 | 0.012893 | 0.0 | 19.98 Comm | 0.0022516 | 0.0022516 | 0.0022516 | 0.0 | 3.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.08 Other | | 0.004269 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 2517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2517 -410.02452 -410.02452 -265.67188 98.869143 34.132805 -930.01757 -410.02452 0 2544 -410.03079 -410.03079 13.895672 2.5213523 0.5886212 38.577044 -410.03079 0 Loop time of 0.051059 on 1 procs for 27 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.024519453 -410.030787917 -410.030787917 Force two-norm initial, final = 0.850127 0.0651854 Force max component initial, final = 0.798783 0.0331406 Final line search alpha, max atom move = 2.686e-06 8.90156e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031776 | 0.031776 | 0.031776 | 0.0 | 62.23 Neigh | 0.013982 | 0.013982 | 0.013982 | 0.0 | 27.38 Comm | 0.0020933 | 0.0020933 | 0.0020933 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.00317 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2544 -410.09683 -410.09683 -345.43049 79.582821 -79.285655 -1036.5886 -410.09683 0 2554 -410.10125 -410.10125 82.525422 34.959427 82.246213 130.37063 -410.10125 0 Loop time of 0.033226 on 1 procs for 10 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.096826433 -410.101249016 -410.101249016 Force two-norm initial, final = 0.940945 0.187552 Force max component initial, final = 0.890007 0.111959 Final line search alpha, max atom move = 3.40723e-07 3.8147e-08 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02385 | 0.02385 | 0.02385 | 0.0 | 71.78 Neigh | 0.0055616 | 0.0055616 | 0.0055616 | 0.0 | 16.74 Comm | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002544 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 2554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2554 -410.16935 -410.16935 -268.35095 135.35521 -2.0568476 -938.35122 -410.16935 0 2562 -410.17815 -410.17815 24.036745 147.34792 -146.09801 70.860331 -410.17815 0 Loop time of 0.0280311 on 1 procs for 8 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 = -410.169349142 -410.178150807 -410.178150807 Force two-norm initial, final = 0.881839 0.267475 Force max component initial, final = 0.805336 0.126398 Final line search alpha, max atom move = 1.32188e-07 1.67083e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021044 | 0.021044 | 0.021044 | 0.0 | 75.08 Neigh | 0.0037208 | 0.0037208 | 0.0037208 | 0.0 | 13.27 Comm | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.00227 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 9 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 : 2562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2562 -410.24776 -410.24776 -353.42267 180.04278 -227.05846 -1013.2523 -410.24776 0 2588 -410.2666 -410.2666 163.19676 263.60948 76.402994 149.57781 -410.2666 0 Loop time of 0.0487778 on 1 procs for 26 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.247761444 -410.266597913 -410.266597913 Force two-norm initial, final = 0.95707 0.338654 Force max component initial, final = 0.869321 0.225962 Final line search alpha, max atom move = 7.40806e-08 1.67394e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032534 | 0.032534 | 0.032534 | 0.0 | 66.70 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 22.21 Comm | 0.0019422 | 0.0019422 | 0.0019422 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003433 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2588 -410.33506 -410.33506 -259.04172 154.58387 13.33287 -945.0419 -410.33506 0 2600 -410.34757 -410.34757 296.31751 618.48836 581.7806 -311.31645 -410.34757 0 2657 -410.36318 -410.36318 41.722512 47.194717 56.924233 21.048586 -410.36318 0 Loop time of 0.0953932 on 1 procs for 69 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.335062787 -410.363178591 -410.363178591 Force two-norm initial, final = 0.921167 0.0912988 Force max component initial, final = 0.810337 0.0487911 Final line search alpha, max atom move = 1.42004e-06 6.92852e-08 Iterations, force evaluations = 69 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061164 | 0.061164 | 0.061164 | 0.0 | 64.12 Neigh | 0.023684 | 0.023684 | 0.023684 | 0.0 | 24.83 Comm | 0.0038028 | 0.0038028 | 0.0038028 | 0.0 | 3.99 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.08 Other | | 0.00665 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 2657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2657 -410.4364 -410.4364 -455.94155 -247.5178 33.918771 -1154.2256 -410.4364 0 2668 -410.44065 -410.44065 51.740224 66.892651 78.248351 10.079671 -410.44065 0 Loop time of 0.0262091 on 1 procs for 11 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.436403266 -410.440647212 -410.440647212 Force two-norm initial, final = 1.056 0.142157 Force max component initial, final = 0.989204 0.0670233 Final line search alpha, max atom move = 5.6916e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019438 | 0.019438 | 0.019438 | 0.0 | 74.16 Neigh | 0.0038772 | 0.0038772 | 0.0038772 | 0.0 | 14.79 Comm | 0.000916 | 0.000916 | 0.000916 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001956 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 2668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2668 -410.49719 -410.49719 -445.10768 -409.07627 83.9792 -1010.226 -410.49719 0 2690 -410.50724 -410.50724 85.679866 51.421857 135.45748 70.160262 -410.50724 0 Loop time of 0.038147 on 1 procs for 22 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.497190426 -410.507240954 -410.507240954 Force two-norm initial, final = 0.993148 0.189406 Force max component initial, final = 0.865429 0.11597 Final line search alpha, max atom move = 3.28938e-07 3.8147e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027586 | 0.027586 | 0.027586 | 0.0 | 72.32 Neigh | 0.0061827 | 0.0061827 | 0.0061827 | 0.0 | 16.21 Comm | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002844 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 2690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2690 -410.55161 -410.55161 -381.25522 -556.22579 203.55514 -791.09501 -410.55161 0 2698 -410.5544 -410.5544 174.57444 203.35229 192.67849 127.69253 -410.5544 0 Loop time of 0.0287001 on 1 procs for 8 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55160834 -410.554404398 -410.554404398 Force two-norm initial, final = 0.884178 0.282448 Force max component initial, final = 0.677376 0.174103 Final line search alpha, max atom move = 1.09553e-07 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022277 | 0.022277 | 0.022277 | 0.0 | 77.62 Neigh | 0.0030353 | 0.0030353 | 0.0030353 | 0.0 | 10.58 Comm | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.00241 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 2698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2698 -410.57758 -410.57758 -150.05041 -384.0013 339.42632 -405.57626 -410.57758 0 2700 -410.5778 -410.5778 -110.97939 -105.4038 -194.31531 -33.219065 -410.5778 0 2715 -410.58218 -410.58218 130.23803 185.97112 234.98079 -30.237824 -410.58218 0 Loop time of 0.068769 on 1 procs for 17 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577584591 -410.582181768 -410.582181768 Force two-norm initial, final = 0.591898 0.287278 Force max component initial, final = 0.34713 0.201023 Final line search alpha, max atom move = 1.18721e-07 2.38656e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056094 | 0.056094 | 0.056094 | 0.0 | 81.57 Neigh | 0.0080156 | 0.0080156 | 0.0080156 | 0.0 | 11.66 Comm | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 2.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.003057 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 2715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2715 -410.58617 -410.58617 25.519651 -233.72978 491.12153 -180.83279 -410.58617 0 2725 -410.58786 -410.58786 187.73207 99.233872 281.38947 182.57287 -410.58786 0 Loop time of 0.0611091 on 1 procs for 10 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.586170806 -410.587864343 -410.587864343 Force two-norm initial, final = 0.513538 0.329246 Force max component initial, final = 0.420253 0.240691 Final line search alpha, max atom move = 8.30501e-08 1.99894e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040748 | 0.040748 | 0.040748 | 0.0 | 66.68 Neigh | 0.01701 | 0.01701 | 0.01701 | 0.0 | 27.84 Comm | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.04 Other | | 0.002278 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 2725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2725 -410.57281 -410.57281 398.01726 191.96275 485.25952 516.8295 -410.57281 0 2739 -410.57535 -410.57535 148.2349 311.47269 139.92785 -6.6958323 -410.57535 0 Loop time of 0.0566409 on 1 procs for 14 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.57281456 -410.575347228 -410.575347228 Force two-norm initial, final = 0.655359 0.317745 Force max component initial, final = 0.442194 0.266599 Final line search alpha, max atom move = 6.58942e-08 1.75673e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024863 | 0.024863 | 0.024863 | 0.0 | 43.90 Neigh | 0.0040591 | 0.0040591 | 0.0040591 | 0.0 | 7.17 Comm | 0.0089664 | 0.0089664 | 0.0089664 | 0.0 | 15.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.01872 | | | 33.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 2739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2739 -410.55856 -410.55856 287.21432 126.28743 482.57246 252.78309 -410.55856 0 2768 -410.5641 -410.5641 13.395747 22.216928 170.18283 -152.21251 -410.5641 0 Loop time of 0.124404 on 1 procs for 29 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55856277 -410.564103035 -410.564103035 Force two-norm initial, final = 0.505442 0.209833 Force max component initial, final = 0.412956 0.145641 Final line search alpha, max atom move = 2.61926e-07 3.8147e-08 Iterations, force evaluations = 29 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092054 | 0.092054 | 0.092054 | 0.0 | 74.00 Neigh | 0.009511 | 0.009511 | 0.009511 | 0.0 | 7.65 Comm | 0.0022964 | 0.0022964 | 0.0022964 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.05 Other | | 0.02048 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 2768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2768 -410.53683 -410.53683 340.83704 41.821189 563.06633 417.62359 -410.53683 0 2781 -410.5377 -410.5377 5.0147278 24.804381 -26.711251 16.951054 -410.5377 0 Loop time of 0.0352709 on 1 procs for 13 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.536834567 -410.537697447 -410.537697447 Force two-norm initial, final = 0.614602 0.0739235 Force max component initial, final = 0.481922 0.0228611 Final line search alpha, max atom move = 1.66091e-06 3.79703e-08 Iterations, force evaluations = 13 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028617 | 0.028617 | 0.028617 | 0.0 | 81.14 Neigh | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 6.25 Comm | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.003292 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 2781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2781 -410.50536 -410.50536 437.07043 148.85871 374.44495 787.90763 -410.50536 0 2795 -410.50792 -410.50792 32.699481 53.627724 41.788972 2.681747 -410.50792 0 Loop time of 0.0326672 on 1 procs for 14 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505362491 -410.507917085 -410.507917085 Force two-norm initial, final = 0.779074 0.101834 Force max component initial, final = 0.67453 0.0459292 Final line search alpha, max atom move = 8.55247e-07 3.92809e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026193 | 0.026193 | 0.026193 | 0.0 | 80.18 Neigh | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 7.89 Comm | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002812 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19338 ave 19338 max 19338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19338 Ave neighs/atom = 166.707 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 : 2795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2795 -410.47476 -410.47476 489.20437 193.09262 413.89855 860.62195 -410.47476 0 2800 -410.47743 -410.47743 271.62313 435.07267 93.56486 286.23185 -410.47743 0 2802 -410.47744 -410.47744 85.983346 196.09145 -28.122838 89.981428 -410.47744 0 Loop time of 0.0339601 on 1 procs for 7 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.474764003 -410.477435053 -410.477435053 Force two-norm initial, final = 0.872708 0.213901 Force max component initial, final = 0.737007 0.168004 Final line search alpha, max atom move = 2.27059e-07 3.8147e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026502 | 0.026502 | 0.026502 | 0.0 | 78.04 Neigh | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 9.32 Comm | 0.001169 | 0.001169 | 0.001169 | 0.0 | 3.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.003058 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2802 -410.44652 -410.44652 507.86523 304.99176 286.35372 932.25022 -410.44652 0 2814 -410.45213 -410.45213 249.24728 201.97783 205.61154 340.15246 -410.45213 0 Loop time of 0.0368159 on 1 procs for 12 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446521358 -410.452130194 -410.452130194 Force two-norm initial, final = 0.905758 0.391727 Force max component initial, final = 0.798593 0.291359 Final line search alpha, max atom move = 5.10425e-08 1.48717e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024496 | 0.024496 | 0.024496 | 0.0 | 66.54 Neigh | 0.0080388 | 0.0080388 | 0.0080388 | 0.0 | 21.84 Comm | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002768 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2814 -410.42838 -410.42838 596.19605 281.77089 442.38669 1064.4306 -410.42838 0 2829 -410.43177 -410.43177 17.209676 60.02544 -27.619762 19.223349 -410.43177 0 Loop time of 0.037174 on 1 procs for 15 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428381423 -410.431774834 -410.431774834 Force two-norm initial, final = 1.03202 0.124731 Force max component initial, final = 0.912025 0.0514567 Final line search alpha, max atom move = 5.74315e-07 2.95524e-08 Iterations, force evaluations = 15 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02853 | 0.02853 | 0.02853 | 0.0 | 76.75 Neigh | 0.0041254 | 0.0041254 | 0.0041254 | 0.0 | 11.10 Comm | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.12 Other | | 0.003193 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2829 -410.41636 -410.41636 269.85107 111.64788 127.89328 570.01204 -410.41636 0 2830 -410.41636 -410.41636 269.85107 111.64788 127.89328 570.01204 -410.41636 0 Loop time of 0.016799 on 1 procs for 1 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.416360015 -410.416360015 -410.416360015 Force two-norm initial, final = 0.543617 0.543617 Force max component initial, final = 0.488612 0.488612 Final line search alpha, max atom move = 3.90361e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014077 | 0.014077 | 0.014077 | 0.0 | 83.80 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 4.37 Comm | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001453 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 2830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2830 -410.41036 -410.41036 426.58435 146.08786 200.11109 933.55411 -410.41036 0 2857 -410.41645 -410.41645 26.937786 28.5535 3.5871867 48.672672 -410.41645 0 Loop time of 0.064992 on 1 procs for 27 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.410363877 -410.416445171 -410.416445171 Force two-norm initial, final = 0.860578 0.111217 Force max component initial, final = 0.800239 0.0417181 Final line search alpha, max atom move = 4.97496e-07 2.07546e-08 Iterations, force evaluations = 27 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041883 | 0.041883 | 0.041883 | 0.0 | 64.44 Neigh | 0.015766 | 0.015766 | 0.015766 | 0.0 | 24.26 Comm | 0.0025525 | 0.0025525 | 0.0025525 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.00474 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 2857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2857 -410.42186 -410.42186 71.763624 54.285068 -10.200057 171.20586 -410.42186 0 2859 -410.42186 -410.42186 49.188984 34.603366 -24.321349 137.28494 -410.42186 0 Loop time of 0.0178769 on 1 procs for 2 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.421859103 -410.421859779 -410.421859779 Force two-norm initial, final = 0.181669 0.156106 Force max component initial, final = 0.146803 0.117718 Final line search alpha, max atom move = 3.24054e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014084 | 0.014084 | 0.014084 | 0.0 | 78.79 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 9.83 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001433 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 2859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2859 -410.43582 -410.43582 -10.789024 32.916477 -118.50558 53.222027 -410.43582 0 2861 -410.43586 -410.43586 38.480292 38.337191 77.671266 -0.56758222 -410.43586 0 Loop time of 0.01473 on 1 procs for 2 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.435820191 -410.435862455 -410.435862455 Force two-norm initial, final = 0.143753 0.113297 Force max component initial, final = 0.101616 0.0666078 Final line search alpha, max atom move = 7.89473e-07 5.2585e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013081 | 0.013081 | 0.013081 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001216 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2861 -410.45513 -410.45513 -124.80366 -11.190774 -90.100763 -273.11945 -410.45513 0 2864 -410.45521 -410.45521 20.968964 -3.9414926 4.0464634 62.801921 -410.45521 0 Loop time of 0.0229521 on 1 procs for 3 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455126916 -410.455210009 -410.455210009 Force two-norm initial, final = 0.285786 0.151967 Force max component initial, final = 0.234187 0.0538525 Final line search alpha, max atom move = 3.66047e-07 1.97126e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018257 | 0.018257 | 0.018257 | 0.0 | 79.54 Neigh | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 8.80 Comm | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001895 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 2864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2864 -410.47596 -410.47596 -220.81313 -101.7399 -221.85975 -338.83975 -410.47596 0 2871 -410.47895 -410.47895 88.188118 113.66279 227.75908 -76.857517 -410.47895 0 Loop time of 0.0297608 on 1 procs for 7 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.475956586 -410.47895244 -410.47895244 Force two-norm initial, final = 0.442819 0.241192 Force max component initial, final = 0.290508 0.195255 Final line search alpha, max atom move = 1.97344e-07 3.85323e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022973 | 0.022973 | 0.022973 | 0.0 | 77.19 Neigh | 0.0031722 | 0.0031722 | 0.0031722 | 0.0 | 10.66 Comm | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.002565 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 2871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2871 -410.50135 -410.50135 -201.51183 -7.2349135 -49.665701 -547.63488 -410.50135 0 2875 -410.50148 -410.50148 44.323073 84.829034 72.12019 -23.980006 -410.50148 0 Loop time of 0.020468 on 1 procs for 4 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.501347537 -410.501483723 -410.501483723 Force two-norm initial, final = 0.498809 0.18894 Force max component initial, final = 0.469407 0.0726951 Final line search alpha, max atom move = 2.62376e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017149 | 0.017149 | 0.017149 | 0.0 | 83.78 Neigh | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 4.75 Comm | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001679 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2875 -410.52139 -410.52139 -247.90079 -38.949689 -222.54516 -482.20752 -410.52139 0 2889 -410.52645 -410.52645 38.116104 -13.187852 81.735054 45.801112 -410.52645 0 Loop time of 0.038651 on 1 procs for 14 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.521389216 -410.526445386 -410.526445386 Force two-norm initial, final = 0.541222 0.100066 Force max component initial, final = 0.41325 0.0700375 Final line search alpha, max atom move = 1.08933e-06 7.62939e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028955 | 0.028955 | 0.028955 | 0.0 | 74.92 Neigh | 0.0053053 | 0.0053053 | 0.0053053 | 0.0 | 13.73 Comm | 0.001307 | 0.001307 | 0.001307 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.00305 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2889 -410.54632 -410.54632 -222.31453 -86.761321 -228.32345 -351.85882 -410.54632 0 2898 -410.5477 -410.5477 24.533822 29.756959 -59.916139 103.76065 -410.5477 0 Loop time of 0.032402 on 1 procs for 9 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 = -410.546324541 -410.547697728 -410.547697728 Force two-norm initial, final = 0.4002 0.130274 Force max component initial, final = 0.301476 0.0889026 Final line search alpha, max atom move = 3.93098e-07 3.49474e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023875 | 0.023875 | 0.023875 | 0.0 | 73.68 Neigh | 0.0048687 | 0.0048687 | 0.0048687 | 0.0 | 15.03 Comm | 0.001096 | 0.001096 | 0.001096 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002539 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2898 -410.56285 -410.56285 -124.50051 104.78214 -342.07183 -136.21184 -410.56285 0 2900 -410.56291 -410.56291 51.319763 98.660007 4.1445813 51.154702 -410.56291 0 2901 -410.56291 -410.56291 51.319763 98.660007 4.1445813 51.154702 -410.56291 0 Loop time of 0.016958 on 1 procs for 3 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.562852409 -410.562908264 -410.562908264 Force two-norm initial, final = 0.342126 0.135902 Force max component initial, final = 0.293037 0.0844974 Final line search alpha, max atom move = 4.51457e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015093 | 0.015093 | 0.015093 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 2.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001371 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2901 -410.56715 -410.56715 72.609105 378.91262 -211.62248 50.53717 -410.56715 0 2904 -410.56722 -410.56722 62.909799 103.14836 22.615244 62.965798 -410.56722 0 Loop time of 0.0373049 on 1 procs for 3 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.567146747 -410.567217404 -410.567217404 Force two-norm initial, final = 0.386546 0.14261 Force max component initial, final = 0.324556 0.0883316 Final line search alpha, max atom move = 3.93394e-07 3.47491e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034822 | 0.034822 | 0.034822 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.001845 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 2904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2904 -410.55477 -410.55477 260.15468 560.15722 -119.44498 339.7518 -410.55477 0 2906 -410.55477 -410.55477 260.11782 560.10903 -119.46622 339.71064 -410.55477 0 Loop time of 0.080781 on 1 procs for 2 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55477038 -410.554770393 -410.554770393 Force two-norm initial, final = 0.575863 0.575814 Force max component initial, final = 0.479803 0.479762 Final line search alpha, max atom move = 1.98781e-08 9.53674e-09 Iterations, force evaluations = 2 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076205 | 0.076205 | 0.076205 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.003443 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 2906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2906 -410.52034 -410.52034 589.41874 1079.8391 -199.47077 887.88789 -410.52034 0 2916 -410.52194 -410.52194 64.142111 -75.024539 163.75268 103.6982 -410.52194 0 Loop time of 0.0498681 on 1 procs for 10 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.520339599 -410.521936957 -410.521936957 Force two-norm initial, final = 1.22662 0.185213 Force max component initial, final = 0.924937 0.140396 Final line search alpha, max atom move = 2.9672e-07 4.16583e-08 Iterations, force evaluations = 10 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045424 | 0.045424 | 0.045424 | 0.0 | 91.09 Neigh | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 1.52 Comm | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.06 Other | | 0.002719 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 2916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2916 -410.46623 -410.46623 458.95969 366.79225 131.59923 878.48758 -410.46623 0 2930 -410.46896 -410.46896 3.6035074 -75.740745 -26.079405 112.63067 -410.46896 0 Loop time of 0.082459 on 1 procs for 14 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.466233855 -410.468956533 -410.468956533 Force two-norm initial, final = 0.85421 0.126781 Force max component initial, final = 0.752745 0.0965143 Final line search alpha, max atom move = 3.95247e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04136 | 0.04136 | 0.04136 | 0.0 | 50.16 Neigh | 0.024043 | 0.024043 | 0.024043 | 0.0 | 29.16 Comm | 0.013775 | 0.013775 | 0.013775 | 0.0 | 16.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Other | | 0.003244 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 2930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2930 -410.39382 -410.39382 413.99189 202.02049 -26.519796 1066.475 -410.39382 0 2959 -410.40011 -410.40011 227.93596 283.01237 148.65813 252.13738 -410.40011 0 Loop time of 0.117211 on 1 procs for 29 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.393824652 -410.400108866 -410.400108866 Force two-norm initial, final = 0.9819 0.351605 Force max component initial, final = 0.914119 0.242655 Final line search alpha, max atom move = 5.92977e-08 1.43889e-08 Iterations, force evaluations = 29 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097916 | 0.097916 | 0.097916 | 0.0 | 83.54 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 10.67 Comm | 0.0022974 | 0.0022974 | 0.0022974 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.05 Other | | 0.004435 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 2959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2959 -410.31359 -410.31359 618.12479 367.99668 174.20501 1312.1727 -410.31359 0 2967 -410.3173 -410.3173 47.539844 -33.943397 -11.476899 188.03983 -410.3173 0 Loop time of 0.0666339 on 1 procs for 8 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.313590116 -410.317300226 -410.317300226 Force two-norm initial, final = 1.21523 0.199601 Force max component initial, final = 1.12487 0.161197 Final line search alpha, max atom move = 2.36649e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037871 | 0.037871 | 0.037871 | 0.0 | 56.83 Neigh | 0.00897 | 0.00897 | 0.00897 | 0.0 | 13.46 Comm | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.01865 | | | 27.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2967 -410.22055 -410.22055 415.28033 -119.41883 36.202128 1329.0577 -410.22055 0 2997 -410.23037 -410.23037 160.02384 160.61747 143.90509 175.54896 -410.23037 0 Loop time of 0.11763 on 1 procs for 30 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.220547375 -410.230366819 -410.230366819 Force two-norm initial, final = 1.19109 0.248941 Force max component initial, final = 1.13985 0.150508 Final line search alpha, max atom move = 9.95849e-08 1.49883e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083153 | 0.083153 | 0.083153 | 0.0 | 70.69 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 23.72 Comm | 0.002146 | 0.002146 | 0.002146 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.05 Other | | 0.004376 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 2997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2997 -410.13282 -410.13282 509.49284 -31.956488 211.97731 1348.4577 -410.13282 0 3000 -410.13358 -410.13358 480.1227 418.6126 366.97046 654.78506 -410.13358 0 3021 -410.14214 -410.14214 110.77899 119.96915 123.04135 89.326488 -410.14214 0 Loop time of 0.0970609 on 1 procs for 24 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.132820245 -410.142140326 -410.142140326 Force two-norm initial, final = 1.21634 0.215474 Force max component initial, final = 1.15675 0.105579 Final line search alpha, max atom move = 1.40046e-07 1.47859e-08 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082362 | 0.082362 | 0.082362 | 0.0 | 84.86 Neigh | 0.0092919 | 0.0092919 | 0.0092919 | 0.0 | 9.57 Comm | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 1.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.003484 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 3021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021 -410.05222 -410.05222 464.88373 -65.904911 202.02777 1258.5283 -410.05222 0 3035 -410.05752 -410.05752 61.571214 75.212287 64.580901 44.920454 -410.05752 0 Loop time of 0.031662 on 1 procs for 14 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.052220587 -410.05751722 -410.05751722 Force two-norm initial, final = 1.13239 0.176321 Force max component initial, final = 1.08 0.0645859 Final line search alpha, max atom move = 2.47653e-07 1.59949e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023417 | 0.023417 | 0.023417 | 0.0 | 73.96 Neigh | 0.0048833 | 0.0048833 | 0.0048833 | 0.0 | 15.42 Comm | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002249 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 3035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3035 -409.9789 -409.9789 432.74581 -17.334364 134.77785 1180.794 -409.9789 0 3048 -409.98279 -409.98279 163.92551 143.59742 127.59953 220.57957 -409.98279 0 Loop time of 0.0380218 on 1 procs for 13 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.978904986 -409.982786205 -409.982786205 Force two-norm initial, final = 1.04863 0.345893 Force max component initial, final = 1.0137 0.189332 Final line search alpha, max atom move = 9.21973e-08 1.74559e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027753 | 0.027753 | 0.027753 | 0.0 | 72.99 Neigh | 0.0059268 | 0.0059268 | 0.0059268 | 0.0 | 15.59 Comm | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002999 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 3048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3048 -409.91997 -409.91997 524.44384 141.13862 178.84685 1253.3461 -409.91997 0 3100 -409.93837 -409.93837 389.10845 217.38036 -96.490806 1046.4358 -409.93837 0 3121 -409.9399 -409.9399 37.116767 52.178779 33.436619 25.734903 -409.9399 0 Loop time of 0.112982 on 1 procs for 73 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.919970542 -409.939900106 -409.939900106 Force two-norm initial, final = 1.11595 0.0853928 Force max component initial, final = 1.07632 0.0448309 Final line search alpha, max atom move = 1.43959e-06 6.45382e-08 Iterations, force evaluations = 73 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075071 | 0.075071 | 0.075071 | 0.0 | 66.45 Neigh | 0.025833 | 0.025833 | 0.025833 | 0.0 | 22.86 Comm | 0.0043132 | 0.0043132 | 0.0043132 | 0.0 | 3.82 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.08 Other | | 0.007658 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19175 ave 19175 max 19175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19175 Ave neighs/atom = 165.302 Neighbor list builds = 67 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 : 3121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3121 -409.89618 -409.89618 321.24624 48.748638 55.315526 859.67455 -409.89618 0 3185 -409.90334 -409.90334 7.0523129 10.716748 -7.263973 17.704163 -409.90334 0 Loop time of 0.127125 on 1 procs for 64 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.896182431 -409.903338434 -409.903338434 Force two-norm initial, final = 0.774149 0.0383387 Force max component initial, final = 0.738555 0.0152089 Final line search alpha, max atom move = 5.47608e-06 8.32852e-08 Iterations, force evaluations = 64 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074648 | 0.074648 | 0.074648 | 0.0 | 58.72 Neigh | 0.038772 | 0.038772 | 0.038772 | 0.0 | 30.50 Comm | 0.0052719 | 0.0052719 | 0.0052719 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.08 Other | | 0.008337 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 76 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 : 3185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3185 -409.87451 -409.87451 169.73211 -65.533187 -15.872037 590.60155 -409.87451 0 3200 -409.87552 -409.87552 11.330017 5.1786038 4.8503306 23.961117 -409.87552 0 Loop time of 0.036453 on 1 procs for 15 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 = -409.874511782 -409.875518557 -409.875518557 Force two-norm initial, final = 0.528728 0.0463872 Force max component initial, final = 0.507546 0.0205888 Final line search alpha, max atom move = 3.8147e-06 7.854e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024131 | 0.024131 | 0.024131 | 0.0 | 66.20 Neigh | 0.0084867 | 0.0084867 | 0.0084867 | 0.0 | 23.28 Comm | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.00239 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 3200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3200 -409.85542 -409.85542 81.152367 -127.17588 -21.530985 392.16396 -409.85542 0 3218 -409.85618 -409.85618 100.34088 222.09884 -18.328219 97.252023 -409.85618 0 Loop time of 0.0456719 on 1 procs for 18 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.855416851 -409.856183132 -409.856183132 Force two-norm initial, final = 0.371029 0.212028 Force max component initial, final = 0.337063 0.190938 Final line search alpha, max atom move = 1.8411e-07 3.51537e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033481 | 0.033481 | 0.033481 | 0.0 | 73.31 Neigh | 0.006911 | 0.006911 | 0.006911 | 0.0 | 15.13 Comm | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003639 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 3218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3218 -409.84329 -409.84329 111.86795 85.672382 -50.043063 299.97452 -409.84329 0 3219 -409.84329 -409.84329 111.86795 85.672382 -50.043063 299.97452 -409.84329 0 Loop time of 0.0152609 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.843288905 -409.843288905 -409.843288905 Force two-norm initial, final = 0.27977 0.27977 Force max component initial, final = 0.257828 0.257828 Final line search alpha, max atom move = 1.47955e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0129 | 0.0129 | 0.0129 | 0.0 | 84.53 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 4.81 Comm | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001168 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 3219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3219 -409.83664 -409.83664 104.82234 0.37447201 -74.943124 389.03566 -409.83664 0 3234 -409.83725 -409.83725 1.9064014 0.12533269 25.423345 -19.829473 -409.83725 0 Loop time of 0.0484049 on 1 procs for 15 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 = -409.836644055 -409.837254918 -409.837254918 Force two-norm initial, final = 0.350784 0.0537679 Force max component initial, final = 0.334376 0.0218555 Final line search alpha, max atom move = 3.49084e-06 7.62939e-08 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034859 | 0.034859 | 0.034859 | 0.0 | 72.02 Neigh | 0.007838 | 0.007838 | 0.007838 | 0.0 | 16.19 Comm | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003918 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 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 : 3234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3234 -409.83684 -409.83684 0.16493771 0.77496283 15.715395 -15.995545 -409.83684 0 3235 -409.83684 -409.83684 0.16493771 0.77496283 15.715395 -15.995545 -409.83684 0 Loop time of 0.0233309 on 1 procs for 1 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.836841912 -409.836841912 -409.836841912 Force two-norm initial, final = 0.050543 0.050543 Force max component initial, final = 0.0137494 0.0137494 Final line search alpha, max atom move = 2.77446e-06 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019304 | 0.019304 | 0.019304 | 0.0 | 82.74 Neigh | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 4.87 Comm | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.002162 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 3235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3235 -409.84243 -409.84243 7.32921 90.415514 21.558751 -89.986635 -409.84243 0 3236 -409.84243 -409.84243 7.32921 90.415514 21.558751 -89.986635 -409.84243 0 Loop time of 0.016257 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.842434631 -409.842434631 -409.842434631 Force two-norm initial, final = 0.118267 0.118267 Force max component initial, final = 0.0777188 0.0777188 Final line search alpha, max atom move = 4.90833e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013218 | 0.013218 | 0.013218 | 0.0 | 81.31 Neigh | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 7.34 Comm | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001324 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 3236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3236 -409.85384 -409.85384 4.1362733 237.07379 36.846228 -261.5112 -409.85384 0 3245 -409.85404 -409.85404 31.193336 45.509374 34.434129 13.636505 -409.85404 0 Loop time of 0.028547 on 1 procs for 9 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.853841966 -409.854043796 -409.854043796 Force two-norm initial, final = 0.308516 0.0615118 Force max component initial, final = 0.224788 0.0391117 Final line search alpha, max atom move = 1.56327e-06 6.11422e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02266 | 0.02266 | 0.02266 | 0.0 | 79.38 Neigh | 0.0023313 | 0.0023313 | 0.0023313 | 0.0 | 8.17 Comm | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002594 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 3245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3245 -409.87145 -409.87145 -16.049611 196.4024 48.662358 -293.21359 -409.87145 0 3247 -409.8715 -409.8715 24.214145 41.114429 6.3846158 25.14339 -409.8715 0 Loop time of 0.0191159 on 1 procs for 2 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.871450997 -409.871502879 -409.871502879 Force two-norm initial, final = 0.313101 0.0762473 Force max component initial, final = 0.252031 0.0353341 Final line search alpha, max atom move = 2.06822e-06 7.30785e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015614 | 0.015614 | 0.015614 | 0.0 | 81.68 Neigh | 0.001137 | 0.001137 | 0.001137 | 0.0 | 5.95 Comm | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.00173 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 3247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3247 -409.895 -409.895 -95.848592 142.72179 9.3072916 -439.57486 -409.895 0 3250 -409.89512 -409.89512 70.564349 89.183607 59.250973 63.258466 -409.89512 0 Loop time of 0.0198939 on 1 procs for 3 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 = -409.894998674 -409.895115017 -409.895115017 Force two-norm initial, final = 0.430382 0.195104 Force max component initial, final = 0.377823 0.0766367 Final line search alpha, max atom move = 2.48882e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016809 | 0.016809 | 0.016809 | 0.0 | 84.49 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 3.97 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.00169 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 3250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3250 -409.92504 -409.92504 -136.86512 110.0054 43.833582 -564.43434 -409.92504 0 3265 -409.93093 -409.93093 71.227571 84.472577 69.59201 59.618126 -409.93093 0 Loop time of 0.034337 on 1 procs for 15 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.925043558 -409.930927955 -409.930927955 Force two-norm initial, final = 0.584807 0.139226 Force max component initial, final = 0.485082 0.0725736 Final line search alpha, max atom move = 5.03051e-07 3.65082e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024302 | 0.024302 | 0.024302 | 0.0 | 70.77 Neigh | 0.0063236 | 0.0063236 | 0.0063236 | 0.0 | 18.42 Comm | 0.00126 | 0.00126 | 0.00126 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002424 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 3265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3265 -409.97316 -409.97316 -238.88374 42.739571 22.847865 -782.23864 -409.97316 0 3277 -409.97839 -409.97839 53.96549 6.3729504 81.867676 73.655843 -409.97839 0 Loop time of 0.0400879 on 1 procs for 12 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 = -409.973164689 -409.978386526 -409.978386526 Force two-norm initial, final = 0.725301 0.140781 Force max component initial, final = 0.672084 0.0703157 Final line search alpha, max atom move = 4.94906e-07 3.47996e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027489 | 0.027489 | 0.027489 | 0.0 | 68.57 Neigh | 0.0079811 | 0.0079811 | 0.0079811 | 0.0 | 19.91 Comm | 0.001509 | 0.001509 | 0.001509 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.003078 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 3277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3277 -410.03273 -410.03273 -300.31596 -7.5594392 11.157358 -904.54581 -410.03273 0 3300 -410.04167 -410.04167 530.39098 822.45882 321.32856 447.38556 -410.04167 0 3315 -410.04231 -410.04231 89.348767 51.048883 176.40057 40.596849 -410.04231 0 Loop time of 0.0688488 on 1 procs for 38 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 = -410.032732928 -410.042312876 -410.042312876 Force two-norm initial, final = 0.834425 0.168626 Force max component initial, final = 0.776916 0.151451 Final line search alpha, max atom move = 2.51877e-07 3.8147e-08 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0443 | 0.0443 | 0.0443 | 0.0 | 64.34 Neigh | 0.016953 | 0.016953 | 0.016953 | 0.0 | 24.62 Comm | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 3.95 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.07 Other | | 0.004805 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3315 -410.10905 -410.10905 -266.55181 133.94913 89.453625 -1023.0582 -410.10905 0 3357 -410.11735 -410.11735 20.546707 22.320853 20.073351 19.245916 -410.11735 0 Loop time of 0.077131 on 1 procs for 42 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.109049563 -410.117349633 -410.117349633 Force two-norm initial, final = 0.935218 0.064949 Force max component initial, final = 0.878307 0.0191513 Final line search alpha, max atom move = 1.99187e-06 3.8147e-08 Iterations, force evaluations = 42 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054599 | 0.054599 | 0.054599 | 0.0 | 70.79 Neigh | 0.013452 | 0.013452 | 0.013452 | 0.0 | 17.44 Comm | 0.0029154 | 0.0029154 | 0.0029154 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.006105 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 3357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3357 -410.1906 -410.1906 -335.46968 139.95549 -65.62218 -1080.7424 -410.1906 0 3364 -410.19542 -410.19542 131.0625 186.5515 137.73469 68.901306 -410.19542 0 Loop time of 0.0272388 on 1 procs for 7 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.190603353 -410.195424378 -410.195424378 Force two-norm initial, final = 0.979958 0.246507 Force max component initial, final = 0.927499 0.159997 Final line search alpha, max atom move = 1.07914e-07 1.72658e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019964 | 0.019964 | 0.019964 | 0.0 | 73.29 Neigh | 0.0041156 | 0.0041156 | 0.0041156 | 0.0 | 15.11 Comm | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.002169 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 3364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3364 -410.2657 -410.2657 -241.77114 220.21495 61.431294 -1006.9597 -410.2657 0 3389 -410.28097 -410.28097 49.147624 211.54984 -150.54356 86.436596 -410.28097 0 Loop time of 0.0443201 on 1 procs for 25 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 = -410.265704491 -410.28097236 -410.28097236 Force two-norm initial, final = 0.943334 0.251556 Force max component initial, final = 0.863807 0.181363 Final line search alpha, max atom move = 1.33506e-07 2.42132e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029745 | 0.029745 | 0.029745 | 0.0 | 67.11 Neigh | 0.0097773 | 0.0097773 | 0.0097773 | 0.0 | 22.06 Comm | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003061 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 3389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3389 -410.35092 -410.35092 -370.00657 100.43794 -201.6769 -1008.7808 -410.35092 0 3398 -410.35659 -410.35659 134.72875 165.4925 96.37241 142.32134 -410.35659 0 Loop time of 0.0316691 on 1 procs for 9 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.350919109 -410.356594351 -410.356594351 Force two-norm initial, final = 0.937254 0.261909 Force max component initial, final = 0.865035 0.141811 Final line search alpha, max atom move = 1.02276e-07 1.45039e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022258 | 0.022258 | 0.022258 | 0.0 | 70.28 Neigh | 0.0057359 | 0.0057359 | 0.0057359 | 0.0 | 18.11 Comm | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.002487 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 3398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3398 -410.41626 -410.41626 -309.18643 -125.56467 70.22678 -872.2214 -410.41626 0 3400 -410.41652 -410.41652 -175.49181 -274.64075 -296.16812 44.333445 -410.41652 0 3405 -410.42486 -410.42486 292.12996 234.85241 173.51071 468.02677 -410.42486 0 Loop time of 0.0229709 on 1 procs for 7 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.416256484 -410.424858003 -410.424858003 Force two-norm initial, final = 0.815191 0.514712 Force max component initial, final = 0.747601 0.401234 Final line search alpha, max atom move = 2.77967e-08 1.1153e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017343 | 0.017343 | 0.017343 | 0.0 | 75.50 Neigh | 0.0030656 | 0.0030656 | 0.0030656 | 0.0 | 13.35 Comm | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 3.71 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.06 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001682 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3405 -410.47314 -410.47314 -159.02155 -222.09453 183.05946 -438.02958 -410.47314 0 3420 -410.48883 -410.48883 196.11039 315.92938 91.380001 181.02178 -410.48883 0 Loop time of 0.037246 on 1 procs for 15 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473141417 -410.488826499 -410.488826499 Force two-norm initial, final = 0.524735 0.365872 Force max component initial, final = 0.375252 0.270599 Final line search alpha, max atom move = 7.34949e-08 1.98876e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026977 | 0.026977 | 0.026977 | 0.0 | 72.43 Neigh | 0.0059032 | 0.0059032 | 0.0059032 | 0.0 | 15.85 Comm | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002993 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 13 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 : 3420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3420 -410.52224 -410.52224 -208.5007 -234.58307 157.15912 -548.07815 -410.52224 0 3446 -410.54134 -410.54134 143.31399 96.069896 120.16647 213.70562 -410.54134 0 Loop time of 0.043021 on 1 procs for 26 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.522238191 -410.541335719 -410.541335719 Force two-norm initial, final = 0.610298 0.291911 Force max component initial, final = 0.469358 0.183045 Final line search alpha, max atom move = 1.01749e-07 1.86246e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030961 | 0.030961 | 0.030961 | 0.0 | 71.97 Neigh | 0.0071809 | 0.0071809 | 0.0071809 | 0.0 | 16.69 Comm | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10 Other | | 0.003261 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 3446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3446 -410.55884 -410.55884 -138.8592 -439.61148 274.36834 -251.33445 -410.55884 0 3500 -410.57998 -410.57998 51.797633 79.870719 48.952207 26.569975 -410.57998 0 3503 -410.57999 -410.57999 8.3441055 26.378257 -0.94435737 -0.40158275 -410.57999 0 Loop time of 0.0933502 on 1 procs for 57 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.558843665 -410.57998795 -410.57998795 Force two-norm initial, final = 0.555114 0.0729276 Force max component initial, final = 0.376328 0.0225813 Final line search alpha, max atom move = 1.68931e-06 3.8147e-08 Iterations, force evaluations = 57 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067278 | 0.067278 | 0.067278 | 0.0 | 72.07 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 15.60 Comm | 0.003577 | 0.003577 | 0.003577 | 0.0 | 3.83 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.09 Other | | 0.007832 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3503 -410.57954 -410.57954 -76.560091 -388.1854 265.34503 -106.8399 -410.57954 0 3505 -410.5796 -410.5796 149.01231 94.763791 206.49153 145.78162 -410.5796 0 Loop time of 0.019877 on 1 procs for 2 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.579535176 -410.579597294 -410.579597294 Force two-norm initial, final = 0.418533 0.241234 Force max component initial, final = 0.332231 0.176666 Final line search alpha, max atom move = 1.56637e-07 2.76724e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017407 | 0.017407 | 0.017407 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001881 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 3505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3505 -410.55853 -410.55853 414.87352 214.36957 437.61889 592.6321 -410.55853 0 3525 -410.55918 -410.55918 37.566858 130.6859 -18.337236 0.35190581 -410.55918 0 Loop time of 0.0462401 on 1 procs for 20 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558526102 -410.559176808 -410.559176808 Force two-norm initial, final = 0.667757 0.130485 Force max component initial, final = 0.507126 0.111876 Final line search alpha, max atom move = 0.0223461 0.0025 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03604 | 0.03604 | 0.03604 | 0.0 | 77.94 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 9.03 Comm | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.11 Other | | 0.004375 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 3525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3525 -410.53658 -410.53658 176.7232 -61.90322 294.06717 298.00564 -410.53658 0 3536 -410.53731 -410.53731 64.449641 1.2799547 170.98229 21.086679 -410.53731 0 Loop time of 0.0334921 on 1 procs for 11 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.536583123 -410.53730967 -410.53730967 Force two-norm initial, final = 0.371761 0.163972 Force max component initial, final = 0.255079 0.14636 Final line search alpha, max atom move = 2.48295e-07 3.63403e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023206 | 0.023206 | 0.023206 | 0.0 | 69.29 Neigh | 0.006438 | 0.006438 | 0.006438 | 0.0 | 19.22 Comm | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002583 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 3536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3536 -410.50575 -410.50575 366.90969 -10.389541 513.5327 597.5859 -410.50575 0 3545 -410.50674 -410.50674 102.68411 145.17605 96.723971 66.152313 -410.50674 0 Loop time of 0.025502 on 1 procs for 9 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505750731 -410.506740543 -410.506740543 Force two-norm initial, final = 0.68541 0.193473 Force max component initial, final = 0.511552 0.12433 Final line search alpha, max atom move = 2.57523e-07 3.20179e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018303 | 0.018303 | 0.018303 | 0.0 | 71.77 Neigh | 0.0044217 | 0.0044217 | 0.0044217 | 0.0 | 17.34 Comm | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001821 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 3545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3545 -410.47219 -410.47219 501.64062 236.8153 442.81952 825.28705 -410.47219 0 3552 -410.47415 -410.47415 224.37464 126.79417 112.57627 433.75348 -410.47415 0 Loop time of 0.0323279 on 1 procs for 7 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.472189284 -410.474148997 -410.474148997 Force two-norm initial, final = 0.841671 0.423386 Force max component initial, final = 0.706616 0.371408 Final line search alpha, max atom move = 4.51546e-08 1.67708e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022288 | 0.022288 | 0.022288 | 0.0 | 68.94 Neigh | 0.006218 | 0.006218 | 0.006218 | 0.0 | 19.23 Comm | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002551 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 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 : 3552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3552 -410.44147 -410.44147 646.03522 245.67297 429.02954 1263.4032 -410.44147 0 3566 -410.44468 -410.44468 79.363012 54.31337 196.7437 -12.968036 -410.44468 0 Loop time of 0.0375531 on 1 procs for 14 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44146962 -410.44468101 -410.44468101 Force two-norm initial, final = 1.1716 0.194218 Force max component initial, final = 1.08198 0.168584 Final line search alpha, max atom move = 2.15741e-07 3.63703e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023691 | 0.023691 | 0.023691 | 0.0 | 63.09 Neigh | 0.0097604 | 0.0097604 | 0.0097604 | 0.0 | 25.99 Comm | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002549 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 20 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 : 3566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3566 -410.41459 -410.41459 479.01133 159.59783 472.94207 804.49409 -410.41459 0 3567 -410.41459 -410.41459 479.01133 159.59783 472.94207 804.49409 -410.41459 0 Loop time of 0.0217409 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.414591697 -410.414591697 -410.414591697 Force two-norm initial, final = 0.842693 0.842693 Force max component initial, final = 0.68927 0.68927 Final line search alpha, max atom move = 1.3836e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017844 | 0.017844 | 0.017844 | 0.0 | 82.08 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 5.29 Comm | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.002037 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 3567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3567 -410.38763 -410.38763 819.54146 223.40771 696.47422 1538.7425 -410.38763 0 3600 -410.40008 -410.40008 -154.71651 -448.57675 -34.528063 18.955273 -410.40008 0 3602 -410.40019 -410.40019 109.4487 -27.400437 185.25928 170.48725 -410.40019 0 Loop time of 0.0613401 on 1 procs for 35 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.387626706 -410.400187336 -410.400187336 Force two-norm initial, final = 1.50664 0.228388 Force max component initial, final = 1.31835 0.158824 Final line search alpha, max atom move = 1.26257e-07 2.00526e-08 Iterations, force evaluations = 35 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0399 | 0.0399 | 0.0399 | 0.0 | 65.05 Neigh | 0.014586 | 0.014586 | 0.014586 | 0.0 | 23.78 Comm | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 4.01 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.004329 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 37 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 : 3602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3602 -410.38617 -410.38617 353.50493 37.613602 324.96352 697.93768 -410.38617 0 3609 -410.38746 -410.38746 48.336634 49.973544 68.849672 26.186686 -410.38746 0 Loop time of 0.03071 on 1 procs for 7 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386166108 -410.387461678 -410.387461678 Force two-norm initial, final = 0.676422 0.136786 Force max component initial, final = 0.59831 0.059035 Final line search alpha, max atom move = 3.90365e-07 2.30452e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020868 | 0.020868 | 0.020868 | 0.0 | 67.95 Neigh | 0.0063405 | 0.0063405 | 0.0063405 | 0.0 | 20.65 Comm | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002287 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 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 : 3609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3609 -410.38337 -410.38337 191.12116 94.417793 130.41168 348.53401 -410.38337 0 3610 -410.38337 -410.38337 191.12116 94.417793 130.41168 348.53401 -410.38337 0 Loop time of 0.0160949 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.383374077 -410.383374077 -410.383374077 Force two-norm initial, final = 0.350157 0.350157 Force max component initial, final = 0.298857 0.298857 Final line search alpha, max atom move = 6.38214e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013448 | 0.013448 | 0.013448 | 0.0 | 83.55 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 4.66 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001364 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 3610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3610 -410.38899 -410.38899 231.02934 117.4612 116.09311 459.53371 -410.38899 0 3635 -410.3919 -410.3919 116.38698 27.233151 141.1537 180.77408 -410.3919 0 Loop time of 0.0602779 on 1 procs for 25 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.388987204 -410.391899217 -410.391899217 Force two-norm initial, final = 0.438919 0.20883 Force max component initial, final = 0.394036 0.155002 Final line search alpha, max atom move = 2.03791e-07 3.1588e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039391 | 0.039391 | 0.039391 | 0.0 | 65.35 Neigh | 0.013949 | 0.013949 | 0.013949 | 0.0 | 23.14 Comm | 0.002337 | 0.002337 | 0.002337 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004548 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 30 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 : 3635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3635 -410.40584 -410.40584 43.46454 12.513733 54.509333 63.370554 -410.40584 0 3636 -410.40584 -410.40584 43.46454 12.513733 54.509333 63.370554 -410.40584 0 Loop time of 0.0161159 on 1 procs for 1 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 = -410.405838361 -410.405838361 -410.405838361 Force two-norm initial, final = 0.123467 0.123467 Force max component initial, final = 0.0543426 0.0543426 Final line search alpha, max atom move = 7.01971e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013534 | 0.013534 | 0.013534 | 0.0 | 83.98 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 4.71 Comm | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001327 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 3636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3636 -410.42484 -410.42484 -124.33005 -45.562318 -93.964746 -233.46308 -410.42484 0 3643 -410.42627 -410.42627 56.933443 68.262954 138.57396 -36.036585 -410.42627 0 Loop time of 0.0282199 on 1 procs for 7 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 = -410.424837655 -410.426266209 -410.426266209 Force two-norm initial, final = 0.291046 0.149769 Force max component initial, final = 0.200203 0.118823 Final line search alpha, max atom move = 3.22026e-07 3.8264e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02039 | 0.02039 | 0.02039 | 0.0 | 72.25 Neigh | 0.0045881 | 0.0045881 | 0.0045881 | 0.0 | 16.26 Comm | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002234 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 3643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3643 -410.44872 -410.44872 -179.79033 -18.636297 -63.715523 -457.01917 -410.44872 0 3645 -410.44882 -410.44882 111.31573 178.01552 155.79834 0.13332319 -410.44882 0 Loop time of 0.0185781 on 1 procs for 2 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.448723221 -410.448816825 -410.448816825 Force two-norm initial, final = 0.423879 0.252584 Force max component initial, final = 0.391853 0.152601 Final line search alpha, max atom move = 1.28802e-07 1.96554e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01574 | 0.01574 | 0.01574 | 0.0 | 84.72 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 4.25 Comm | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001451 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 3645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3645 -410.47092 -410.47092 -154.73084 77.555683 -74.293503 -467.45471 -410.47092 0 3657 -410.47562 -410.47562 453.60803 603.83147 318.77287 438.21975 -410.47562 0 Loop time of 0.041239 on 1 procs for 12 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470918228 -410.475617433 -410.475617433 Force two-norm initial, final = 0.501322 0.697633 Force max component initial, final = 0.400715 0.51748 Final line search alpha, max atom move = 2.10041e-08 1.08692e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030653 | 0.030653 | 0.030653 | 0.0 | 74.33 Neigh | 0.0056655 | 0.0056655 | 0.0056655 | 0.0 | 13.74 Comm | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.003453 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 3657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3657 -410.50044 -410.50044 177.07132 512.15365 55.41478 -36.354463 -410.50044 0 3661 -410.5006 -410.5006 11.972637 -69.520404 27.958724 77.479592 -410.5006 0 Loop time of 0.0251701 on 1 procs for 4 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.500444297 -410.500601827 -410.500601827 Force two-norm initial, final = 0.471904 0.183673 Force max component initial, final = 0.438831 0.0664044 Final line search alpha, max atom move = 2.84318e-07 1.88799e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020173 | 0.020173 | 0.020173 | 0.0 | 80.15 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 7.93 Comm | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002154 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 3661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3661 -410.52297 -410.52297 -220.79494 -112.39033 -230.20491 -319.78957 -410.52297 0 3676 -410.52684 -410.52684 50.178229 9.9835306 67.369766 73.181391 -410.52684 0 Loop time of 0.04076 on 1 procs for 15 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.522973554 -410.526838199 -410.526838199 Force two-norm initial, final = 0.444023 0.112411 Force max component initial, final = 0.274039 0.0627059 Final line search alpha, max atom move = 6.23553e-07 3.91004e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030546 | 0.030546 | 0.030546 | 0.0 | 74.94 Neigh | 0.0057111 | 0.0057111 | 0.0057111 | 0.0 | 14.01 Comm | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.003118 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 3676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3676 -410.54627 -410.54627 -92.3504 96.396086 -183.19717 -190.25012 -410.54627 0 3679 -410.54638 -410.54638 29.173078 15.090336 20.257615 52.171283 -410.54638 0 Loop time of 0.0208061 on 1 procs for 3 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.546273757 -410.546377717 -410.546377717 Force two-norm initial, final = 0.27515 0.140022 Force max component initial, final = 0.162999 0.0446992 Final line search alpha, max atom move = 4.26708e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016577 | 0.016577 | 0.016577 | 0.0 | 79.67 Neigh | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 9.08 Comm | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001663 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 3679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3679 -410.55534 -410.55534 30.594227 269.17972 -183.50401 6.1069715 -410.55534 0 3690 -410.55632 -410.55632 49.353842 -17.483464 -3.1970144 168.742 -410.55632 0 Loop time of 0.0314751 on 1 procs for 11 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.555340479 -410.556317508 -410.556317508 Force two-norm initial, final = 0.313023 0.159096 Force max component initial, final = 0.230602 0.144569 Final line search alpha, max atom move = 3.05404e-07 4.41521e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023513 | 0.023513 | 0.023513 | 0.0 | 74.70 Neigh | 0.0045149 | 0.0045149 | 0.0045149 | 0.0 | 14.34 Comm | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002348 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 3690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3690 -410.54831 -410.54831 210.58691 399.4994 -153.56466 385.82599 -410.54831 0 3691 -410.54831 -410.54831 210.58691 399.4994 -153.56466 385.82599 -410.54831 0 Loop time of 0.02478 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.548311475 -410.548311475 -410.548311475 Force two-norm initial, final = 0.502043 0.502043 Force max component initial, final = 0.342241 0.342241 Final line search alpha, max atom move = 2.78656e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020655 | 0.020655 | 0.020655 | 0.0 | 83.35 Neigh | 0.001112 | 0.001112 | 0.001112 | 0.0 | 4.49 Comm | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.002208 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 3691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3691 -410.51807 -410.51807 501.38657 875.64966 -245.36938 873.87943 -410.51807 0 3692 -410.51807 -410.51807 501.38657 875.64966 -245.36938 873.87943 -410.51807 0 Loop time of 0.0205178 on 1 procs for 1 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.518067802 -410.518067802 -410.518067802 Force two-norm initial, final = 1.10305 1.10305 Force max component initial, final = 0.750146 0.750146 Final line search alpha, max atom move = 6.35659e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01697 | 0.01697 | 0.01697 | 0.0 | 82.71 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 5.21 Comm | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001812 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 3692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3692 -410.46263 -410.46263 870.21284 1294.922 -296.53346 1612.2499 -410.46263 0 3700 -410.47021 -410.47021 136.19342 245.81331 115.01278 47.754178 -410.47021 0 3718 -410.47106 -410.47106 -3.7730105 -21.23867 -8.205965 18.125604 -410.47106 0 Loop time of 0.049108 on 1 procs for 26 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.462629936 -410.471063193 -410.471063193 Force two-norm initial, final = 1.84326 0.0354692 Force max component initial, final = 1.38117 0.0181945 Final line search alpha, max atom move = 5.0193e-06 9.13234e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032298 | 0.032298 | 0.032298 | 0.0 | 65.77 Neigh | 0.011691 | 0.011691 | 0.011691 | 0.0 | 23.81 Comm | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.003226 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 3718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3718 -410.40099 -410.40099 377.00268 241.91259 -19.253999 908.34945 -410.40099 0 3733 -410.40444 -410.40444 55.698024 71.420245 66.648238 29.025588 -410.40444 0 Loop time of 0.0350311 on 1 procs for 15 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.400994131 -410.404438869 -410.404438869 Force two-norm initial, final = 0.847668 0.109158 Force max component initial, final = 0.778627 0.0612361 Final line search alpha, max atom move = 5.60849e-07 3.43442e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024354 | 0.024354 | 0.024354 | 0.0 | 69.52 Neigh | 0.0068624 | 0.0068624 | 0.0068624 | 0.0 | 19.59 Comm | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002517 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 3733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3733 -410.31843 -410.31843 428.63112 153.29214 78.923609 1053.6776 -410.31843 0 3764 -410.32576 -410.32576 73.02928 111.59708 111.85202 -4.3612597 -410.32576 0 Loop time of 0.0574491 on 1 procs for 31 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.318427978 -410.325763539 -410.325763539 Force two-norm initial, final = 0.979744 0.148527 Force max component initial, final = 0.903412 0.0959321 Final line search alpha, max atom move = 4.60786e-07 4.42042e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036097 | 0.036097 | 0.036097 | 0.0 | 62.83 Neigh | 0.015241 | 0.015241 | 0.015241 | 0.0 | 26.53 Comm | 0.0023355 | 0.0023355 | 0.0023355 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.003729 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 3764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3764 -410.23172 -410.23172 421.71766 24.183686 147.68216 1093.2871 -410.23172 0 3783 -410.23893 -410.23893 85.108495 127.12954 93.358527 34.837417 -410.23893 0 Loop time of 0.037504 on 1 procs for 19 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.231722903 -410.238930282 -410.238930282 Force two-norm initial, final = 1.00935 0.165042 Force max component initial, final = 0.937631 0.109087 Final line search alpha, max atom move = 3.11045e-07 3.39311e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024789 | 0.024789 | 0.024789 | 0.0 | 66.10 Neigh | 0.0087173 | 0.0087173 | 0.0087173 | 0.0 | 23.24 Comm | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002487 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 3783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3783 -410.14242 -410.14242 415.63298 -70.555531 150.32992 1167.1246 -410.14242 0 3800 -410.15034 -410.15034 -155.18521 -133.49924 -631.39965 299.34327 -410.15034 0 3803 -410.15048 -410.15048 -73.704752 -34.78212 -108.48179 -77.850349 -410.15048 0 Loop time of 0.0394359 on 1 procs for 20 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.142420039 -410.150477189 -410.150477189 Force two-norm initial, final = 1.06063 0.152442 Force max component initial, final = 1.00125 0.0930915 Final line search alpha, max atom move = 3.17642e-07 2.95698e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029452 | 0.029452 | 0.029452 | 0.0 | 74.68 Neigh | 0.005651 | 0.005651 | 0.005651 | 0.0 | 14.33 Comm | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 3.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002926 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 3803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3803 -410.05751 -410.05751 263.39358 -240.34019 -37.24685 1067.7678 -410.05751 0 3817 -410.06511 -410.06511 47.13875 129.64698 -35.236828 47.006099 -410.06511 0 Loop time of 0.0329628 on 1 procs for 14 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.05751337 -410.065110409 -410.065110409 Force two-norm initial, final = 0.992624 0.184929 Force max component initial, final = 0.916395 0.111333 Final line search alpha, max atom move = 3.4264e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02545 | 0.02545 | 0.02545 | 0.0 | 77.21 Neigh | 0.003778 | 0.003778 | 0.003778 | 0.0 | 11.46 Comm | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002599 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 3817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3817 -409.98017 -409.98017 412.61516 8.5727541 38.137609 1191.1351 -409.98017 0 3862 -410.00099 -410.00099 28.790877 33.727979 55.691532 -3.0468781 -410.00099 0 Loop time of 0.0893271 on 1 procs for 45 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.98017305 -410.000990251 -410.000990251 Force two-norm initial, final = 1.10128 0.0995848 Force max component initial, final = 1.02251 0.0478289 Final line search alpha, max atom move = 7.97571e-07 3.8147e-08 Iterations, force evaluations = 45 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057379 | 0.057379 | 0.057379 | 0.0 | 64.24 Neigh | 0.021445 | 0.021445 | 0.021445 | 0.0 | 24.01 Comm | 0.003592 | 0.003592 | 0.003592 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.07 Other | | 0.006846 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 3862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3862 -409.94116 -409.94116 382.04425 37.64961 111.69533 996.78781 -409.94116 0 3888 -409.94582 -409.94582 7.1992082 8.574212 -4.5817197 17.605132 -409.94582 0 Loop time of 0.0538881 on 1 procs for 26 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.941158863 -409.945820717 -409.945820717 Force two-norm initial, final = 0.894712 0.0612754 Force max component initial, final = 0.856038 0.0151178 Final line search alpha, max atom move = 2.52331e-06 3.8147e-08 Iterations, force evaluations = 26 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033668 | 0.033668 | 0.033668 | 0.0 | 62.48 Neigh | 0.014612 | 0.014612 | 0.014612 | 0.0 | 27.12 Comm | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003383 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 36 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 : 3888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3888 -409.90083 -409.90083 289.24521 1.0915724 25.530245 841.11383 -409.90083 0 3900 -409.90356 -409.90356 -1.535835 23.0585 11.89197 -39.557975 -409.90356 0 3905 -409.90432 -409.90432 94.262638 88.814578 177.43857 16.534767 -409.90432 0 Loop time of 0.0417621 on 1 procs for 17 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.900827601 -409.904323722 -409.904323722 Force two-norm initial, final = 0.749038 0.187128 Force max component initial, final = 0.7226 0.152491 Final line search alpha, max atom move = 2.20686e-07 3.36526e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027024 | 0.027024 | 0.027024 | 0.0 | 64.71 Neigh | 0.010274 | 0.010274 | 0.010274 | 0.0 | 24.60 Comm | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 3.96 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002763 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 27 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 : 3905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3905 -409.87217 -409.87217 279.04989 22.001047 184.43966 630.70897 -409.87217 0 3929 -409.87561 -409.87561 71.742278 104.41787 30.775264 80.033702 -409.87561 0 Loop time of 0.0474999 on 1 procs for 24 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.872170748 -409.875605115 -409.875605115 Force two-norm initial, final = 0.599004 0.14451 Force max component initial, final = 0.541951 0.0897514 Final line search alpha, max atom move = 4.04002e-07 3.62597e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032771 | 0.032771 | 0.032771 | 0.0 | 68.99 Neigh | 0.0094695 | 0.0094695 | 0.0094695 | 0.0 | 19.94 Comm | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003449 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 3929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3929 -409.85409 -409.85409 163.94454 -9.6214473 19.243346 482.21172 -409.85409 0 3966 -409.85799 -409.85799 83.788553 127.33126 42.998445 81.035957 -409.85799 0 Loop time of 0.0596731 on 1 procs for 37 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 = -409.854088571 -409.857991983 -409.857991983 Force two-norm initial, final = 0.442294 0.151288 Force max component initial, final = 0.414431 0.109453 Final line search alpha, max atom move = 2.57613e-07 2.81964e-08 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042471 | 0.042471 | 0.042471 | 0.0 | 71.17 Neigh | 0.010644 | 0.010644 | 0.010644 | 0.0 | 17.84 Comm | 0.002187 | 0.002187 | 0.002187 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.08 Other | | 0.004322 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3966 -409.84506 -409.84506 111.36569 8.990238 23.820532 301.28631 -409.84506 0 3975 -409.84558 -409.84558 30.549659 34.864069 42.520666 14.264241 -409.84558 0 Loop time of 0.0329862 on 1 procs for 9 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845057136 -409.845576078 -409.845576078 Force two-norm initial, final = 0.270892 0.101744 Force max component initial, final = 0.258959 0.0365509 Final line search alpha, max atom move = 5.91404e-07 2.16163e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024817 | 0.024817 | 0.024817 | 0.0 | 75.24 Neigh | 0.0043235 | 0.0043235 | 0.0043235 | 0.0 | 13.11 Comm | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002676 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 3975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3975 -409.8393 -409.8393 32.595889 -37.594023 25.691922 109.68977 -409.8393 0 4000 -409.84118 -409.84118 -401.1097 -911.80606 -364.48038 72.957328 -409.84118 0 4022 -409.84522 -409.84522 30.645726 -30.216193 49.948196 72.205174 -409.84522 0 Loop time of 0.0824368 on 1 procs for 47 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.839304162 -409.845223613 -409.845223613 Force two-norm initial, final = 0.135935 0.0880365 Force max component initial, final = 0.0942866 0.0620669 Final line search alpha, max atom move = 8.27359e-07 5.13516e-08 Iterations, force evaluations = 47 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058137 | 0.058137 | 0.058137 | 0.0 | 70.52 Neigh | 0.015272 | 0.015272 | 0.015272 | 0.0 | 18.53 Comm | 0.0029311 | 0.0029311 | 0.0029311 | 0.0 | 3.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.08 Other | | 0.006008 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 4022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4022 -409.84508 -409.84508 29.243054 -26.51448 41.952861 72.29078 -409.84508 0 4023 -409.84508 -409.84508 29.243054 -26.51448 41.952861 72.29078 -409.84508 0 Loop time of 0.0139189 on 1 procs for 1 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845075478 -409.845075478 -409.845075478 Force two-norm initial, final = 0.0841477 0.0841477 Force max component initial, final = 0.0621385 0.0621385 Final line search alpha, max atom move = 1.2278e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011591 | 0.011591 | 0.011591 | 0.0 | 83.28 Neigh | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 5.58 Comm | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001121 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4023 -409.8507 -409.8507 29.070102 55.674682 42.85107 -11.315446 -409.8507 0 4024 -409.8507 -409.8507 29.070102 55.674682 42.85107 -11.315446 -409.8507 0 Loop time of 0.014621 on 1 procs for 1 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.850695048 -409.850695048 -409.850695048 Force two-norm initial, final = 0.0718755 0.0718755 Force max component initial, final = 0.0478559 0.0478559 Final line search alpha, max atom move = 1.59424e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01293 | 0.01293 | 0.01293 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001253 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4024 -409.86204 -409.86204 12.289864 187.53532 47.306036 -197.97177 -409.86204 0 4033 -409.86228 -409.86228 10.287633 10.94234 11.959991 7.9605671 -409.86228 0 Loop time of 0.0242159 on 1 procs for 9 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.862040373 -409.862276495 -409.862276495 Force two-norm initial, final = 0.245648 0.0415111 Force max component initial, final = 0.170169 0.0102803 Final line search alpha, max atom move = 3.71068e-06 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019952 | 0.019952 | 0.019952 | 0.0 | 82.39 Neigh | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 6.12 Comm | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001983 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 4033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4033 -409.87987 -409.87987 -54.103588 144.30147 11.746311 -318.35854 -409.87987 0 4054 -409.88069 -409.88069 9.7933796 33.17061 -36.402114 32.611642 -409.88069 0 Loop time of 0.0408511 on 1 procs for 21 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.879865584 -409.880685736 -409.880685736 Force two-norm initial, final = 0.310393 0.062233 Force max component initial, final = 0.273646 0.0312862 Final line search alpha, max atom move = 2.46738e-06 7.71949e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028789 | 0.028789 | 0.028789 | 0.0 | 70.47 Neigh | 0.0075455 | 0.0075455 | 0.0075455 | 0.0 | 18.47 Comm | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.07 Other | | 0.002967 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4054 -409.90582 -409.90582 -131.51766 120.59284 -49.967967 -465.17786 -409.90582 0 4062 -409.9066 -409.9066 5.0993467 -3.6556869 -43.504866 62.458593 -409.9066 0 Loop time of 0.0249941 on 1 procs for 8 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.905816108 -409.906601638 -409.906601638 Force two-norm initial, final = 0.432018 0.0785325 Force max component initial, final = 0.399814 0.0536899 Final line search alpha, max atom move = 1.92743e-06 1.03484e-07 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018517 | 0.018517 | 0.018517 | 0.0 | 74.08 Neigh | 0.0037766 | 0.0037766 | 0.0037766 | 0.0 | 15.11 Comm | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.001797 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4062 -409.94015 -409.94015 -226.71357 9.9628315 -77.062024 -613.04151 -409.94015 0 4075 -409.94262 -409.94262 103.78918 82.729414 36.504494 192.13364 -409.94262 0 Loop time of 0.038568 on 1 procs for 13 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.940154193 -409.942620497 -409.942620497 Force two-norm initial, final = 0.558967 0.194184 Force max component initial, final = 0.52683 0.165128 Final line search alpha, max atom move = 2.78572e-07 4.59999e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025787 | 0.025787 | 0.025787 | 0.0 | 66.86 Neigh | 0.0085669 | 0.0085669 | 0.0085669 | 0.0 | 22.21 Comm | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002738 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4075 -409.9866 -409.9866 -208.52615 44.939467 -21.231858 -649.28607 -409.9866 0 4095 -409.99214 -409.99214 61.789789 77.091339 32.748994 75.529036 -409.99214 0 Loop time of 0.0432591 on 1 procs for 20 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.98660302 -409.992139431 -409.992139431 Force two-norm initial, final = 0.613552 0.120997 Force max component initial, final = 0.557807 0.066205 Final line search alpha, max atom move = 4.43942e-07 2.93911e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030638 | 0.030638 | 0.030638 | 0.0 | 70.82 Neigh | 0.0078056 | 0.0078056 | 0.0078056 | 0.0 | 18.04 Comm | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.003223 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4095 -410.04902 -410.04902 -290.13647 76.499605 -46.656291 -900.25272 -410.04902 0 4100 -410.05216 -410.05216 176.33595 467.40086 950.53562 -888.92864 -410.05216 0 4133 -410.05692 -410.05692 132.793 210.45995 127.18207 60.736971 -410.05692 0 Loop time of 0.066952 on 1 procs for 38 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.049015292 -410.056923538 -410.056923538 Force two-norm initial, final = 0.816401 0.233828 Force max component initial, final = 0.773165 0.180647 Final line search alpha, max atom move = 1.07446e-07 1.94099e-08 Iterations, force evaluations = 38 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046028 | 0.046028 | 0.046028 | 0.0 | 68.75 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 20.19 Comm | 0.0025418 | 0.0025418 | 0.0025418 | 0.0 | 3.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.004795 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4133 -410.12573 -410.12573 -216.20022 308.51005 37.999737 -995.11046 -410.12573 0 4167 -410.13332 -410.13332 -48.26256 46.837474 -94.123359 -97.501795 -410.13332 0 Loop time of 0.0584641 on 1 procs for 34 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.125733316 -410.133322941 -410.133322941 Force two-norm initial, final = 0.945565 0.143234 Force max component initial, final = 0.854235 0.0837261 Final line search alpha, max atom move = 4.55616e-07 3.8147e-08 Iterations, force evaluations = 34 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040588 | 0.040588 | 0.040588 | 0.0 | 69.42 Neigh | 0.011302 | 0.011302 | 0.011302 | 0.0 | 19.33 Comm | 0.0022309 | 0.0022309 | 0.0022309 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.004294 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 31 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 : 4167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4167 -410.20746 -410.20746 -397.15175 168.81954 -177.57549 -1182.6993 -410.20746 0 4176 -410.21213 -410.21213 86.630466 107.89128 85.775528 66.224589 -410.21213 0 Loop time of 0.0266931 on 1 procs for 9 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.207463647 -410.212131287 -410.212131287 Force two-norm initial, final = 1.08351 0.173994 Force max component initial, final = 1.015 0.0925252 Final line search alpha, max atom move = 3.63164e-07 3.36019e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019398 | 0.019398 | 0.019398 | 0.0 | 72.67 Neigh | 0.004241 | 0.004241 | 0.004241 | 0.0 | 15.89 Comm | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002049 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4176 -410.28209 -410.28209 -277.02764 139.85574 16.873305 -987.81196 -410.28209 0 4200 -410.29424 -410.29424 -195.67893 -282.85624 -7.6258958 -296.55467 -410.29424 0 4208 -410.29512 -410.29512 78.7779 155.58133 64.308743 16.443626 -410.29512 0 Loop time of 0.057657 on 1 procs for 32 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.282086741 -410.295124895 -410.295124895 Force two-norm initial, final = 0.916324 0.168628 Force max component initial, final = 0.847382 0.133377 Final line search alpha, max atom move = 2.8601e-07 3.8147e-08 Iterations, force evaluations = 32 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041579 | 0.041579 | 0.041579 | 0.0 | 72.11 Neigh | 0.0093365 | 0.0093365 | 0.0093365 | 0.0 | 16.19 Comm | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.10 Other | | 0.004509 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4208 -410.36341 -410.36341 -325.02466 41.242893 25.557384 -1041.8743 -410.36341 0 4226 -410.37224 -410.37224 78.353447 145.77783 72.137974 17.144542 -410.37224 0 Loop time of 0.037261 on 1 procs for 18 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.363405137 -410.372235685 -410.372235685 Force two-norm initial, final = 0.936131 0.188116 Force max component initial, final = 0.893396 0.124931 Final line search alpha, max atom move = 2.29071e-07 2.8618e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026382 | 0.026382 | 0.026382 | 0.0 | 70.80 Neigh | 0.0066011 | 0.0066011 | 0.0066011 | 0.0 | 17.72 Comm | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002817 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4226 -410.43225 -410.43225 -357.38722 -147.89277 62.294066 -986.56296 -410.43225 0 4270 -410.44932 -410.44932 94.607535 305.27635 46.191914 -67.645664 -410.44932 0 Loop time of 0.077549 on 1 procs for 44 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.432249295 -410.449323438 -410.449323438 Force two-norm initial, final = 0.892212 0.286461 Force max component initial, final = 0.845632 0.261552 Final line search alpha, max atom move = 1.30681e-07 3.41799e-08 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053573 | 0.053573 | 0.053573 | 0.0 | 69.08 Neigh | 0.014795 | 0.014795 | 0.014795 | 0.0 | 19.08 Comm | 0.0029371 | 0.0029371 | 0.0029371 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.006178 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 4270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4270 -410.49883 -410.49883 -349.09719 -143.79164 79.871241 -983.37118 -410.49883 0 4277 -410.50306 -410.50306 245.61698 304.7777 182.28571 249.78755 -410.50306 0 Loop time of 0.0219309 on 1 procs for 7 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.498833461 -410.503060269 -410.503060269 Force two-norm initial, final = 0.902786 0.392485 Force max component initial, final = 0.842504 0.261007 Final line search alpha, max atom move = 5.8919e-08 1.53783e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016479 | 0.016479 | 0.016479 | 0.0 | 75.14 Neigh | 0.0029781 | 0.0029781 | 0.0029781 | 0.0 | 13.58 Comm | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001647 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4277 -410.53389 -410.53389 -126.38677 -214.66968 270.19673 -434.68736 -410.53389 0 4287 -410.53845 -410.53845 111.21537 79.88386 91.233125 162.52912 -410.53845 0 Loop time of 0.0290611 on 1 procs for 10 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533888644 -410.538454584 -410.538454584 Force two-norm initial, final = 0.531048 0.234329 Force max component initial, final = 0.372246 0.139202 Final line search alpha, max atom move = 1.78022e-07 2.47811e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021211 | 0.021211 | 0.021211 | 0.0 | 72.99 Neigh | 0.0045104 | 0.0045104 | 0.0045104 | 0.0 | 15.52 Comm | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.002263 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 4287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4287 -410.55075 -410.55075 -128.72526 -415.40529 260.20157 -230.97205 -410.55075 0 4290 -410.5509 -410.5509 99.58556 54.996868 143.49994 100.25988 -410.5509 0 Loop time of 0.025636 on 1 procs for 3 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55075347 -410.550901678 -410.550901678 Force two-norm initial, final = 0.48439 0.209877 Force max component initial, final = 0.355659 0.122813 Final line search alpha, max atom move = 1.55305e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022267 | 0.022267 | 0.022267 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.002551 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 4290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4290 -410.5437 -410.5437 48.719013 -291.64266 380.40971 57.389989 -410.5437 0 4300 -410.54853 -410.54853 -291.0989 507.27771 -614.87144 -765.70296 -410.54853 0 4307 -410.54896 -410.54896 36.500916 53.452493 49.865258 6.1849975 -410.54896 0 Loop time of 0.035614 on 1 procs for 17 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.543698318 -410.548963209 -410.548963209 Force two-norm initial, final = 0.436944 0.112587 Force max component initial, final = 0.325644 0.0457688 Final line search alpha, max atom move = 8.33471e-07 3.8147e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026619 | 0.026619 | 0.026619 | 0.0 | 74.74 Neigh | 0.004843 | 0.004843 | 0.004843 | 0.0 | 13.60 Comm | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 3.60 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002816 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 4307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4307 -410.52486 -410.52486 329.3375 189.32291 276.20046 522.48913 -410.52486 0 4340 -410.53305 -410.53305 53.369485 59.637605 53.800104 46.670745 -410.53305 0 Loop time of 0.0719879 on 1 procs for 33 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.524859537 -410.533049418 -410.533049418 Force two-norm initial, final = 0.556619 0.107203 Force max component initial, final = 0.447255 0.0510599 Final line search alpha, max atom move = 7.47103e-07 3.8147e-08 Iterations, force evaluations = 33 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044724 | 0.044724 | 0.044724 | 0.0 | 62.13 Neigh | 0.019329 | 0.019329 | 0.019329 | 0.0 | 26.85 Comm | 0.0029411 | 0.0029411 | 0.0029411 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.07 Other | | 0.004941 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 41 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 : 4340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4340 -410.50526 -410.50526 189.58437 -124.44279 323.26117 369.93472 -410.50526 0 4344 -410.50535 -410.50535 58.249953 68.795135 59.317635 46.637089 -410.50535 0 Loop time of 0.0183709 on 1 procs for 4 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505258812 -410.505345069 -410.505345069 Force two-norm initial, final = 0.441989 0.120184 Force max component initial, final = 0.316721 0.0589182 Final line search alpha, max atom move = 4.24593e-07 2.50163e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014774 | 0.014774 | 0.014774 | 0.0 | 80.42 Neigh | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 8.14 Comm | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.00149 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 4344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4344 -410.46909 -410.46909 334.9777 26.201863 350.76447 627.96676 -410.46909 0 4353 -410.47097 -410.47097 -1.5541822 35.11099 28.354675 -68.128211 -410.47097 0 Loop time of 0.0295589 on 1 procs for 9 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469094673 -410.470968198 -410.470968198 Force two-norm initial, final = 0.651628 0.113887 Force max component initial, final = 0.537688 0.0583306 Final line search alpha, max atom move = 6.777e-07 3.95306e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022438 | 0.022438 | 0.022438 | 0.0 | 75.91 Neigh | 0.0035598 | 0.0035598 | 0.0035598 | 0.0 | 12.04 Comm | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002512 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 4353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4353 -410.43391 -410.43391 359.22365 91.441193 312.93321 673.29654 -410.43391 0 4354 -410.43391 -410.43391 359.22365 91.441193 312.93321 673.29654 -410.43391 0 Loop time of 0.0177522 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.433913742 -410.433913742 -410.433913742 Force two-norm initial, final = 0.663041 0.663041 Force max component initial, final = 0.576655 0.576655 Final line search alpha, max atom move = 1.6538e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014634 | 0.014634 | 0.014634 | 0.0 | 82.44 Neigh | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 5.59 Comm | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001525 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 4354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4354 -410.3955 -410.3955 761.15212 178.0022 591.95944 1513.4947 -410.3955 0 4372 -410.40495 -410.40495 162.46783 103.28056 110.58356 273.53939 -410.40495 0 Loop time of 0.0490379 on 1 procs for 18 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.395502183 -410.404952447 -410.404952447 Force two-norm initial, final = 1.44448 0.286796 Force max component initial, final = 1.29626 0.234254 Final line search alpha, max atom move = 8.14221e-08 1.90735e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034592 | 0.034592 | 0.034592 | 0.0 | 70.54 Neigh | 0.0085921 | 0.0085921 | 0.0085921 | 0.0 | 17.52 Comm | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.14 Other | | 0.003988 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4372 -410.37553 -410.37553 533.21807 201.52037 339.4399 1058.6939 -410.37553 0 4384 -410.37968 -410.37968 -3.9342708 -72.068269 216.04596 -155.7805 -410.37968 0 Loop time of 0.034183 on 1 procs for 12 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.375526952 -410.379684635 -410.379684635 Force two-norm initial, final = 0.985024 0.260446 Force max component initial, final = 0.907165 0.185239 Final line search alpha, max atom move = 1.02967e-07 1.90735e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024563 | 0.024563 | 0.024563 | 0.0 | 71.86 Neigh | 0.0056214 | 0.0056214 | 0.0056214 | 0.0 | 16.45 Comm | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002693 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4384 -410.35715 -410.35715 311.11499 14.440705 397.07205 521.8322 -410.35715 0 4385 -410.35715 -410.35715 311.11499 14.440705 397.07205 521.8322 -410.35715 0 Loop time of 0.016634 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.357154085 -410.357154085 -410.357154085 Force two-norm initial, final = 0.607213 0.607213 Force max component initial, final = 0.447332 0.447332 Final line search alpha, max atom move = 2.13192e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013815 | 0.013815 | 0.013815 | 0.0 | 83.05 Neigh | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 5.31 Comm | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001395 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4385 -410.34156 -410.34156 548.28734 71.144273 523.24795 1050.4698 -410.34156 0 4400 -410.34803 -410.34803 99.572611 21.214428 148.85456 128.64885 -410.34803 0 4413 -410.34803 -410.34803 90.44397 14.349072 138.34542 118.63742 -410.34803 0 Loop time of 0.078294 on 1 procs for 28 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.3415646 -410.348033252 -410.348033252 Force two-norm initial, final = 1.05893 0.218775 Force max component initial, final = 0.900498 0.118635 Final line search alpha, max atom move = 1.60774e-07 1.90735e-08 Iterations, force evaluations = 28 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050927 | 0.050927 | 0.050927 | 0.0 | 65.05 Neigh | 0.018201 | 0.018201 | 0.018201 | 0.0 | 23.25 Comm | 0.0031385 | 0.0031385 | 0.0031385 | 0.0 | 4.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.10 Other | | 0.005929 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4413 -410.34422 -410.34422 223.14021 58.770177 191.96708 418.68338 -410.34422 0 4422 -410.34587 -410.34587 79.363911 42.513648 8.6969205 186.88117 -410.34587 0 Loop time of 0.031383 on 1 procs for 9 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.344222171 -410.345869654 -410.345869654 Force two-norm initial, final = 0.438748 0.200903 Force max component initial, final = 0.359041 0.160265 Final line search alpha, max atom move = 2.41345e-07 3.86791e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023411 | 0.023411 | 0.023411 | 0.0 | 74.60 Neigh | 0.0041962 | 0.0041962 | 0.0041962 | 0.0 | 13.37 Comm | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002634 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4422 -410.35197 -410.35197 106.22935 59.566355 -5.2492098 264.37092 -410.35197 0 4424 -410.35197 -410.35197 43.797068 8.7973747 -45.612165 168.20599 -410.35197 0 Loop time of 0.0176301 on 1 procs for 2 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.351965878 -410.351971852 -410.351971852 Force two-norm initial, final = 0.265292 0.196666 Force max component initial, final = 0.226739 0.144264 Final line search alpha, max atom move = 2.64425e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014152 | 0.014152 | 0.014152 | 0.0 | 80.27 Neigh | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 8.44 Comm | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001396 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 4424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4424 -410.36629 -410.36629 -33.16543 -9.9909063 -122.17094 32.665558 -410.36629 0 4443 -410.36953 -410.36953 53.05525 111.13489 168.20321 -120.17235 -410.36953 0 Loop time of 0.0343449 on 1 procs for 19 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.366285724 -410.369527771 -410.369527771 Force two-norm initial, final = 0.197632 0.206504 Force max component initial, final = 0.104785 0.144279 Final line search alpha, max atom move = 2.64397e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026626 | 0.026626 | 0.026626 | 0.0 | 77.53 Neigh | 0.0037632 | 0.0037632 | 0.0037632 | 0.0 | 10.96 Comm | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002711 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 4443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4443 -410.38947 -410.38947 -116.30286 53.661155 41.063277 -443.63301 -410.38947 0 4445 -410.38956 -410.38956 114.68539 158.58982 155.76174 29.704604 -410.38956 0 Loop time of 0.0188138 on 1 procs for 2 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.38946907 -410.389555408 -410.389555408 Force two-norm initial, final = 0.400394 0.221419 Force max component initial, final = 0.380469 0.135983 Final line search alpha, max atom move = 1.30451e-07 1.77391e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015809 | 0.015809 | 0.015809 | 0.0 | 84.03 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.92 Comm | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001635 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 4445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4445 -410.41198 -410.41198 -108.71301 81.219407 -6.757119 -400.60131 -410.41198 0 4447 -410.41213 -410.41213 179.17793 189.41611 171.35881 176.75887 -410.41213 0 Loop time of 0.0192728 on 1 procs for 2 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.411975161 -410.41213041 -410.41213041 Force two-norm initial, final = 0.423704 0.355708 Force max component initial, final = 0.343505 0.162376 Final line search alpha, max atom move = 4.6333e-08 7.52339e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016275 | 0.016275 | 0.016275 | 0.0 | 84.45 Neigh | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 4.37 Comm | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001518 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4447 -410.43527 -410.43527 -61.808486 115.90784 -9.7492104 -291.58408 -410.43527 0 4453 -410.44123 -410.44123 -15.273483 76.462934 112.81387 -235.09725 -410.44123 0 Loop time of 0.0210369 on 1 procs for 6 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.435272624 -410.441234986 -410.441234986 Force two-norm initial, final = 0.46032 0.261346 Force max component initial, final = 0.249973 0.201534 Final line search alpha, max atom move = 1.17618e-07 2.37041e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01739 | 0.01739 | 0.01739 | 0.0 | 82.66 Neigh | 0.001539 | 0.001539 | 0.001539 | 0.0 | 7.32 Comm | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001479 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19126 ave 19126 max 19126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19126 Ave neighs/atom = 164.879 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 : 4453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4453 -410.46814 -410.46814 -265.37544 16.338451 -98.007406 -714.45736 -410.46814 0 4463 -410.47131 -410.47131 101.18351 144.36131 101.24904 57.940166 -410.47131 0 Loop time of 0.0352411 on 1 procs for 10 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468138558 -410.471314019 -410.471314019 Force two-norm initial, final = 0.654304 0.181336 Force max component initial, final = 0.61246 0.123715 Final line search alpha, max atom move = 3.12491e-07 3.866e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025398 | 0.025398 | 0.025398 | 0.0 | 72.07 Neigh | 0.0057483 | 0.0057483 | 0.0057483 | 0.0 | 16.31 Comm | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002819 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4463 -410.49937 -410.49937 -117.64888 135.93335 -122.86959 -366.01041 -410.49937 0 4472 -410.50125 -410.50125 61.150739 61.911307 23.555166 97.985743 -410.50125 0 Loop time of 0.032855 on 1 procs for 9 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.499368856 -410.501254426 -410.501254426 Force two-norm initial, final = 0.38189 0.135161 Force max component initial, final = 0.313671 0.0839794 Final line search alpha, max atom move = 4.07092e-07 3.41874e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023561 | 0.023561 | 0.023561 | 0.0 | 71.71 Neigh | 0.0051124 | 0.0051124 | 0.0051124 | 0.0 | 15.56 Comm | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 5.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002463 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4472 -410.52608 -410.52608 -77.424366 166.03537 -198.97671 -199.33175 -410.52608 0 4475 -410.52617 -410.52617 72.632537 114.05416 33.313067 70.530383 -410.52617 0 Loop time of 0.0177331 on 1 procs for 3 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.526077911 -410.526172243 -410.526172243 Force two-norm initial, final = 0.295632 0.151089 Force max component initial, final = 0.170805 0.0977089 Final line search alpha, max atom move = 3.90414e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015055 | 0.015055 | 0.015055 | 0.0 | 84.90 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 4.29 Comm | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001365 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4475 -410.54044 -410.54044 52.541998 346.90729 -160.3672 -28.914092 -410.54044 0 4479 -410.54055 -410.54055 89.466348 280.23857 67.011679 -78.851202 -410.54055 0 Loop time of 0.0192931 on 1 procs for 4 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.540437227 -410.540551408 -410.540551408 Force two-norm initial, final = 0.346419 0.277296 Force max component initial, final = 0.297228 0.240079 Final line search alpha, max atom move = 8.66233e-08 2.07964e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017198 | 0.017198 | 0.017198 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001537 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 4479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4479 -410.5385 -410.5385 204.63874 631.30128 -80.340375 62.955308 -410.5385 0 4480 -410.5385 -410.5385 204.63874 631.30128 -80.340375 62.955308 -410.5385 0 Loop time of 0.0216961 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.538503081 -410.538503081 -410.538503081 Force two-norm initial, final = 0.554489 0.554489 Force max component initial, final = 0.540881 0.540881 Final line search alpha, max atom move = 3.52638e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019024 | 0.019024 | 0.019024 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.002053 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 4480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4480 -410.51537 -410.51537 443.97189 1041.6717 -173.51761 463.7616 -410.51537 0 4485 -410.51546 -410.51546 177.98368 653.96657 -311.85556 191.84002 -410.51546 0 Loop time of 0.02388 on 1 procs for 5 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 = -410.515366968 -410.51545615 -410.51545615 Force two-norm initial, final = 0.996358 0.654562 Force max component initial, final = 0.892474 0.560313 Final line search alpha, max atom move = 1.70204e-08 9.53674e-09 Iterations, force evaluations = 5 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021246 | 0.021246 | 0.021246 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001961 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 4485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4485 -410.46862 -410.46862 500.47496 1029.9853 -363.0695 834.50909 -410.46862 0 4494 -410.47211 -410.47211 345.31971 723.82443 125.47774 186.65694 -410.47211 0 Loop time of 0.0247419 on 1 procs for 9 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468617829 -410.472108882 -410.472108882 Force two-norm initial, final = 1.2161 0.652982 Force max component initial, final = 0.882631 0.620215 Final line search alpha, max atom move = 2.56856e-08 1.59306e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020542 | 0.020542 | 0.020542 | 0.0 | 83.02 Neigh | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 6.32 Comm | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.00186 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 4494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4494 -410.40605 -410.40605 696.15988 971.48828 106.19691 1010.7944 -410.40605 0 4500 -410.4097 -410.4097 250.21815 558.86963 18.806255 172.97856 -410.4097 0 4503 -410.4098 -410.4098 29.691313 -10.647132 43.495337 56.225735 -410.4098 0 Loop time of 0.029129 on 1 procs for 9 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.406045449 -410.409803421 -410.409803421 Force two-norm initial, final = 1.23837 0.123862 Force max component initial, final = 0.866278 0.0481956 Final line search alpha, max atom move = 4.95221e-07 2.38675e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023379 | 0.023379 | 0.023379 | 0.0 | 80.26 Neigh | 0.002296 | 0.002296 | 0.002296 | 0.0 | 7.88 Comm | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 3.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.002489 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 4503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4503 -410.32952 -410.32952 373.73493 66.653559 47.97569 1006.5755 -410.32952 0 4518 -410.33439 -410.33439 52.09724 52.171776 58.453711 45.666232 -410.33439 0 Loop time of 0.0375271 on 1 procs for 15 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.329517485 -410.334385395 -410.334385395 Force two-norm initial, final = 0.905179 0.11316 Force max component initial, final = 0.863074 0.0501355 Final line search alpha, max atom move = 6.37857e-07 3.19793e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025583 | 0.025583 | 0.025583 | 0.0 | 68.17 Neigh | 0.0076714 | 0.0076714 | 0.0076714 | 0.0 | 20.44 Comm | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002801 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 4518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4518 -410.24264 -410.24264 377.07322 -38.458378 80.089397 1089.5886 -410.24264 0 4543 -410.25219 -410.25219 29.826437 63.110915 51.678096 -25.309701 -410.25219 0 Loop time of 0.0487471 on 1 procs for 25 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.24263814 -410.252190224 -410.252190224 Force two-norm initial, final = 1.00652 0.0957859 Force max component initial, final = 0.93448 0.0541563 Final line search alpha, max atom move = 1.073e-06 5.81096e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032715 | 0.032715 | 0.032715 | 0.0 | 67.11 Neigh | 0.010744 | 0.010744 | 0.010744 | 0.0 | 22.04 Comm | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003376 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4543 -410.16051 -410.16051 337.25663 -130.67439 97.234363 1045.2099 -410.16051 0 4553 -410.16417 -410.16417 113.77706 30.48612 42.794912 268.05016 -410.16417 0 Loop time of 0.030364 on 1 procs for 10 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.160508747 -410.164171481 -410.164171481 Force two-norm initial, final = 0.949473 0.265107 Force max component initial, final = 0.896685 0.229922 Final line search alpha, max atom move = 1.11674e-07 2.56762e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023039 | 0.023039 | 0.023039 | 0.0 | 75.87 Neigh | 0.0039284 | 0.0039284 | 0.0039284 | 0.0 | 12.94 Comm | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.12 Other | | 0.002301 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 4553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4553 -410.07252 -410.07252 426.89328 -179.94394 100.26819 1360.3556 -410.07252 0 4570 -410.08015 -410.08015 34.415569 33.175301 40.266224 29.805181 -410.08015 0 Loop time of 0.041451 on 1 procs for 17 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.07252405 -410.080153701 -410.080153701 Force two-norm initial, final = 1.21849 0.162683 Force max component initial, final = 1.1673 0.0406541 Final line search alpha, max atom move = 2.75909e-07 1.12168e-08 Iterations, force evaluations = 17 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031159 | 0.031159 | 0.031159 | 0.0 | 75.17 Neigh | 0.0055764 | 0.0055764 | 0.0055764 | 0.0 | 13.45 Comm | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003246 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 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 : 4570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4570 -409.99549 -409.99549 380.1659 -94.465693 104.64161 1130.3218 -409.99549 0 4598 -410.01049 -410.01049 64.164523 107.30624 45.301935 39.885393 -410.01049 0 Loop time of 0.059756 on 1 procs for 28 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 = -409.995488224 -410.010494826 -410.010494826 Force two-norm initial, final = 1.06583 0.132619 Force max component initial, final = 0.970256 0.0921641 Final line search alpha, max atom move = 4.27826e-07 3.94302e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043741 | 0.043741 | 0.043741 | 0.0 | 73.20 Neigh | 0.008888 | 0.008888 | 0.008888 | 0.0 | 14.87 Comm | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.08 Other | | 0.004943 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4598 -409.94591 -409.94591 406.31719 89.102268 100.93883 1028.9105 -409.94591 0 4600 -409.9462 -409.9462 -61.558804 12.440061 10.769451 -207.88593 -409.9462 0 4638 -409.95467 -409.95467 142.23814 214.22899 130.71629 81.769138 -409.95467 0 Loop time of 0.0756738 on 1 procs for 40 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 = -409.945906508 -409.954665742 -409.954665742 Force two-norm initial, final = 0.929497 0.24028 Force max component initial, final = 0.883531 0.184036 Final line search alpha, max atom move = 1.70209e-07 3.13247e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048232 | 0.048232 | 0.048232 | 0.0 | 63.74 Neigh | 0.019196 | 0.019196 | 0.019196 | 0.0 | 25.37 Comm | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 3.95 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.06 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.07 Other | | 0.005155 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 4638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4638 -409.90692 -409.90692 426.28301 203.12888 169.9576 905.76256 -409.90692 0 4682 -409.91739 -409.91739 101.95281 82.259017 201.73083 21.868598 -409.91739 0 Loop time of 0.086297 on 1 procs for 44 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.906920359 -409.917390496 -409.917390496 Force two-norm initial, final = 0.836332 0.197056 Force max component initial, final = 0.778005 0.173352 Final line search alpha, max atom move = 1.5171e-07 2.62992e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054536 | 0.054536 | 0.054536 | 0.0 | 63.20 Neigh | 0.022279 | 0.022279 | 0.022279 | 0.0 | 25.82 Comm | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.07 Other | | 0.00601 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 4682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4682 -409.8863 -409.8863 286.16854 22.887233 221.07166 614.54674 -409.8863 0 4700 -409.88775 -409.88775 35.363591 44.551759 44.236432 17.302582 -409.88775 0 4701 -409.88775 -409.88775 35.363591 44.551759 44.236432 17.302582 -409.88775 0 Loop time of 0.0423 on 1 procs for 19 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.886295586 -409.887746138 -409.887746138 Force two-norm initial, final = 0.576105 0.0800405 Force max component initial, final = 0.528036 0.0382927 Final line search alpha, max atom move = 9.44081e-07 3.61514e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032104 | 0.032104 | 0.032104 | 0.0 | 75.90 Neigh | 0.0053849 | 0.0053849 | 0.0053849 | 0.0 | 12.73 Comm | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 3.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.10 Other | | 0.003343 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 4701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4701 -409.86668 -409.86668 138.90477 -52.390249 48.795479 420.30908 -409.86668 0 4741 -409.86925 -409.86925 34.917726 30.328945 86.076183 -11.65195 -409.86925 0 Loop time of 0.0757911 on 1 procs for 40 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.866681912 -409.869251648 -409.869251648 Force two-norm initial, final = 0.37843 0.0866963 Force max component initial, final = 0.361223 0.0739858 Final line search alpha, max atom move = 1.0035e-06 7.42446e-08 Iterations, force evaluations = 40 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048643 | 0.048643 | 0.048643 | 0.0 | 64.18 Neigh | 0.01877 | 0.01877 | 0.01877 | 0.0 | 24.77 Comm | 0.0029733 | 0.0029733 | 0.0029733 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.08 Other | | 0.005344 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 4741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4741 -409.8566 -409.8566 79.41707 -66.199442 82.118925 222.33173 -409.8566 0 4744 -409.85661 -409.85661 19.056684 -82.408178 26.279914 113.29832 -409.85661 0 Loop time of 0.0282629 on 1 procs for 3 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.856602565 -409.856608643 -409.856608643 Force two-norm initial, final = 0.222418 0.140369 Force max component initial, final = 0.191095 0.0973802 Final line search alpha, max atom move = 3.91732e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021895 | 0.021895 | 0.021895 | 0.0 | 77.47 Neigh | 0.0030696 | 0.0030696 | 0.0030696 | 0.0 | 10.86 Comm | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002352 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 4744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4744 -409.8506 -409.8506 32.555571 -139.4123 18.499801 218.57921 -409.8506 0 4773 -409.85183 -409.85183 25.032102 2.1760392 31.722425 41.197842 -409.85183 0 Loop time of 0.0614021 on 1 procs for 29 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.850595538 -409.851827586 -409.851827586 Force two-norm initial, final = 0.240908 0.0663708 Force max component initial, final = 0.187878 0.0354094 Final line search alpha, max atom move = 2.4049e-06 8.51562e-08 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041835 | 0.041835 | 0.041835 | 0.0 | 68.13 Neigh | 0.012666 | 0.012666 | 0.012666 | 0.0 | 20.63 Comm | 0.002346 | 0.002346 | 0.002346 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.07 Other | | 0.004512 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 4773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4773 -409.85198 -409.85198 23.912473 9.597051 24.606225 37.534144 -409.85198 0 4774 -409.85198 -409.85198 23.912473 9.597051 24.606225 37.534144 -409.85198 0 Loop time of 0.0146141 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.851979387 -409.851979387 -409.851979387 Force two-norm initial, final = 0.0626754 0.0626754 Force max component initial, final = 0.032263 0.032263 Final line search alpha, max atom move = 2.36475e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01185 | 0.01185 | 0.01185 | 0.0 | 81.08 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 7.64 Comm | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.001173 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 4774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4774 -409.85792 -409.85792 11.420467 82.479085 17.736946 -65.95463 -409.85792 0 4775 -409.85792 -409.85792 11.420467 82.479085 17.736946 -65.95463 -409.85792 0 Loop time of 0.0198052 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.85792029 -409.85792029 -409.85792029 Force two-norm initial, final = 0.108749 0.108749 Force max component initial, final = 0.0708959 0.0708959 Final line search alpha, max atom move = 5.3807e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017308 | 0.017308 | 0.017308 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001916 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4775 -409.86985 -409.86985 -26.972457 195.24425 8.1364562 -284.29808 -409.86985 0 4777 -409.8699 -409.8699 45.602928 60.264391 20.427544 56.116849 -409.8699 0 Loop time of 0.0183959 on 1 procs for 2 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.869849858 -409.869899077 -409.869899077 Force two-norm initial, final = 0.3112 0.117879 Force max component initial, final = 0.244372 0.0517911 Final line search alpha, max atom move = 5.79098e-07 2.99921e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015415 | 0.015415 | 0.015415 | 0.0 | 83.79 Neigh | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 3.99 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001676 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 4777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4777 -409.88825 -409.88825 -39.899848 174.37175 3.2028262 -297.27413 -409.88825 0 4800 -409.89 -409.89 31.142232 -4.6745278 9.257105 88.84412 -409.89 0 4811 -409.89018 -409.89018 103.94028 173.51973 76.21517 62.085933 -409.89018 0 Loop time of 0.0679572 on 1 procs for 34 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.888251133 -409.890175239 -409.890175239 Force two-norm initial, final = 0.34009 0.175233 Force max component initial, final = 0.255511 0.149115 Final line search alpha, max atom move = 2.55823e-07 3.8147e-08 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046098 | 0.046098 | 0.046098 | 0.0 | 67.83 Neigh | 0.013961 | 0.013961 | 0.013961 | 0.0 | 20.54 Comm | 0.0025945 | 0.0025945 | 0.0025945 | 0.0 | 3.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.005231 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 4811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4811 -409.91731 -409.91731 -59.86606 245.34971 44.968902 -469.91679 -409.91731 0 4827 -409.9185 -409.9185 141.89351 123.87316 138.58798 163.21939 -409.9185 0 Loop time of 0.0389209 on 1 procs for 16 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.917307328 -409.91850182 -409.91850182 Force two-norm initial, final = 0.475604 0.215296 Force max component initial, final = 0.403836 0.140285 Final line search alpha, max atom move = 1.35963e-07 1.90735e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031457 | 0.031457 | 0.031457 | 0.0 | 80.82 Neigh | 0.00284 | 0.00284 | 0.00284 | 0.0 | 7.30 Comm | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.003371 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4827 -409.95523 -409.95523 -105.02618 133.4458 90.474131 -538.99847 -409.95523 0 4843 -409.95748 -409.95748 65.968 77.100203 120.55344 0.25035984 -409.95748 0 Loop time of 0.029917 on 1 procs for 16 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.955226236 -409.957475981 -409.957475981 Force two-norm initial, final = 0.515543 0.137888 Force max component initial, final = 0.463113 0.103561 Final line search alpha, max atom move = 5.17716e-07 5.3615e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023041 | 0.023041 | 0.023041 | 0.0 | 77.02 Neigh | 0.0037003 | 0.0037003 | 0.0037003 | 0.0 | 12.37 Comm | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002144 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 4843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4843 -410.00456 -410.00456 -246.6084 49.325839 56.294656 -845.4457 -410.00456 0 4857 -410.00912 -410.00912 105.62054 160.66539 164.65359 -8.4573493 -410.00912 0 Loop time of 0.0399821 on 1 procs for 14 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.004563514 -410.009118472 -410.009118472 Force two-norm initial, final = 0.771379 0.22377 Force max component initial, final = 0.726279 0.141393 Final line search alpha, max atom move = 1.66964e-07 2.36075e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024496 | 0.024496 | 0.024496 | 0.0 | 61.27 Neigh | 0.01119 | 0.01119 | 0.01119 | 0.0 | 27.99 Comm | 0.0016673 | 0.0016673 | 0.0016673 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.0026 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 24 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 : 4857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4857 -410.06657 -410.06657 -231.673 169.5381 85.843001 -950.40008 -410.06657 0 4891 -410.07686 -410.07686 43.426664 43.387634 39.38867 47.503688 -410.07686 0 Loop time of 0.0571458 on 1 procs for 34 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.066572512 -410.076864402 -410.076864402 Force two-norm initial, final = 0.889028 0.0813117 Force max component initial, final = 0.816154 0.0408035 Final line search alpha, max atom move = 1.86979e-06 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038773 | 0.038773 | 0.038773 | 0.0 | 67.85 Neigh | 0.012045 | 0.012045 | 0.012045 | 0.0 | 21.08 Comm | 0.0022137 | 0.0022137 | 0.0022137 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.004071 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4891 -410.14695 -410.14695 -290.4818 153.27706 -42.67401 -982.04844 -410.14695 0 4900 -410.15073 -410.15073 -73.34279 -18.739774 83.738195 -285.02679 -410.15073 0 4911 -410.15191 -410.15191 7.8407451 34.974235 -34.039247 22.587248 -410.15191 0 Loop time of 0.0429909 on 1 procs for 20 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.146952768 -410.151914507 -410.151914507 Force two-norm initial, final = 0.896703 0.0719957 Force max component initial, final = 0.843013 0.0300064 Final line search alpha, max atom move = 1.27129e-06 3.8147e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030852 | 0.030852 | 0.030852 | 0.0 | 71.76 Neigh | 0.0072794 | 0.0072794 | 0.0072794 | 0.0 | 16.93 Comm | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 3.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003202 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4911 -410.22378 -410.22378 -317.97858 157.79849 -104.85639 -1006.8779 -410.22378 0 4930 -410.2309 -410.2309 110.26489 222.43314 -80.051719 188.41326 -410.2309 0 Loop time of 0.037137 on 1 procs for 19 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.223776713 -410.23090478 -410.23090478 Force two-norm initial, final = 0.921207 0.271988 Force max component initial, final = 0.864058 0.190769 Final line search alpha, max atom move = 1.06866e-07 2.03866e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026059 | 0.026059 | 0.026059 | 0.0 | 70.17 Neigh | 0.0070028 | 0.0070028 | 0.0070028 | 0.0 | 18.86 Comm | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002645 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 4930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4930 -410.30092 -410.30092 -237.86992 256.29668 -132.25297 -837.65345 -410.30092 0 4945 -410.30755 -410.30755 144.91059 215.90644 201.39647 17.428862 -410.30755 0 Loop time of 0.028204 on 1 procs for 15 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 = -410.300918479 -410.307552785 -410.307552785 Force two-norm initial, final = 0.807936 0.278532 Force max component initial, final = 0.71854 0.185087 Final line search alpha, max atom move = 9.05942e-08 1.67678e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023118 | 0.023118 | 0.023118 | 0.0 | 81.97 Neigh | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 6.54 Comm | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.15 Other | | 0.002294 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 5 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 : 4945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4945 -410.3692 -410.3692 -233.41336 92.661066 166.51277 -959.41392 -410.3692 0 4968 -410.38413 -410.38413 2.6305582 111.68111 7.1067342 -110.89617 -410.38413 0 Loop time of 0.0550771 on 1 procs for 23 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.369202 -410.384125724 -410.384125724 Force two-norm initial, final = 0.902047 0.171114 Force max component initial, final = 0.822692 0.09572 Final line search alpha, max atom move = 3.98527e-07 3.8147e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036641 | 0.036641 | 0.036641 | 0.0 | 66.53 Neigh | 0.011898 | 0.011898 | 0.011898 | 0.0 | 21.60 Comm | 0.0022264 | 0.0022264 | 0.0022264 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.00427 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4968 -410.43928 -410.43928 -407.71813 -177.75836 4.5882134 -1049.9842 -410.43928 0 5000 -410.45226 -410.45226 324.29905 550.14836 764.8808 -342.13201 -410.45226 0 5037 -410.45803 -410.45803 12.450811 27.020935 -5.4195132 15.751011 -410.45803 0 Loop time of 0.118717 on 1 procs for 69 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439284036 -410.458031669 -410.458031669 Force two-norm initial, final = 0.957726 0.0572266 Force max component initial, final = 0.900084 0.023149 Final line search alpha, max atom move = 3.21543e-06 7.44339e-08 Iterations, force evaluations = 69 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076199 | 0.076199 | 0.076199 | 0.0 | 64.19 Neigh | 0.028719 | 0.028719 | 0.028719 | 0.0 | 24.19 Comm | 0.0047801 | 0.0047801 | 0.0047801 | 0.0 | 4.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.08 Other | | 0.008898 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5037 -410.50401 -410.50401 -397.63376 -398.54071 43.307021 -837.66759 -410.50401 0 5045 -410.50611 -410.50611 60.296179 85.320516 10.912324 84.655699 -410.50611 0 Loop time of 0.026422 on 1 procs for 8 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.504006341 -410.506110829 -410.506110829 Force two-norm initial, final = 0.821675 0.13557 Force max component initial, final = 0.717752 0.0730919 Final line search alpha, max atom move = 5.21904e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019759 | 0.019759 | 0.019759 | 0.0 | 74.78 Neigh | 0.0036638 | 0.0036638 | 0.0036638 | 0.0 | 13.87 Comm | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002016 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5045 -410.53122 -410.53122 -261.14987 -383.19626 113.98679 -514.24014 -410.53122 0 5054 -410.53391 -410.53391 140.85156 164.97954 181.20213 76.373026 -410.53391 0 Loop time of 0.036705 on 1 procs for 9 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.531215045 -410.5339137 -410.5339137 Force two-norm initial, final = 0.592104 0.245539 Force max component initial, final = 0.44047 0.155135 Final line search alpha, max atom move = 1.22947e-07 1.90735e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028642 | 0.028642 | 0.028642 | 0.0 | 78.03 Neigh | 0.0033557 | 0.0033557 | 0.0033557 | 0.0 | 9.14 Comm | 0.001245 | 0.001245 | 0.001245 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.12 Other | | 0.00342 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5054 -410.53862 -410.53862 -45.976231 -263.78407 351.48412 -225.62874 -410.53862 0 5060 -410.53876 -410.53876 70.982095 53.465232 45.480411 114.00064 -410.53876 0 Loop time of 0.027493 on 1 procs for 6 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.538621297 -410.538764158 -410.538764158 Force two-norm initial, final = 0.443948 0.176865 Force max component initial, final = 0.300968 0.0976252 Final line search alpha, max atom move = 3.90749e-07 3.8147e-08 Iterations, force evaluations = 6 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020436 | 0.020436 | 0.020436 | 0.0 | 74.33 Neigh | 0.0037837 | 0.0037837 | 0.0037837 | 0.0 | 13.76 Comm | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002153 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5060 -410.52498 -410.52498 50.878383 -252.6902 269.15134 136.17401 -410.52498 0 5082 -410.5277 -410.5277 121.08125 135.62039 34.645192 192.97816 -410.5277 0 Loop time of 0.0513651 on 1 procs for 22 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524978423 -410.527697548 -410.527697548 Force two-norm initial, final = 0.361006 0.229431 Force max component initial, final = 0.230449 0.165224 Final line search alpha, max atom move = 0.015131 0.0025 Iterations, force evaluations = 22 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032258 | 0.032258 | 0.032258 | 0.0 | 62.80 Neigh | 0.01271 | 0.01271 | 0.01271 | 0.0 | 24.74 Comm | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.06 Other | | 0.00427 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5082 -410.49996 -410.49996 429.75544 281.65238 236.82681 770.78712 -410.49996 0 5090 -410.50158 -410.50158 96.060304 61.363858 57.10275 169.7143 -410.50158 0 Loop time of 0.0268121 on 1 procs for 8 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.499956912 -410.50157757 -410.50157757 Force two-norm initial, final = 0.749098 0.184424 Force max component initial, final = 0.659899 0.145298 Final line search alpha, max atom move = 2.62544e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018656 | 0.018656 | 0.018656 | 0.0 | 69.58 Neigh | 0.0051553 | 0.0051553 | 0.0051553 | 0.0 | 19.23 Comm | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001967 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5090 -410.46808 -410.46808 230.21233 -118.83324 287.63012 521.84012 -410.46808 0 5093 -410.46813 -410.46813 42.343203 40.387595 70.225412 16.416603 -410.46813 0 Loop time of 0.0177238 on 1 procs for 3 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468076691 -410.468131459 -410.468131459 Force two-norm initial, final = 0.527779 0.112774 Force max component initial, final = 0.446878 0.0601401 Final line search alpha, max atom move = 6.01454e-07 3.61715e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014977 | 0.014977 | 0.014977 | 0.0 | 84.50 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.10 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001457 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 5093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5093 -410.42756 -410.42756 291.18874 -27.771894 305.37731 595.96081 -410.42756 0 5100 -410.42975 -410.42975 -179.2714 -240.10156 -104.49338 -193.21925 -410.42975 0 5109 -410.43055 -410.43055 67.268504 45.269559 88.646946 67.889007 -410.43055 0 Loop time of 0.0405381 on 1 procs for 16 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.427564214 -410.430546172 -410.430546172 Force two-norm initial, final = 0.613301 0.128309 Force max component initial, final = 0.510424 0.0759332 Final line search alpha, max atom move = 3.69347e-07 2.80457e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029047 | 0.029047 | 0.029047 | 0.0 | 71.65 Neigh | 0.0066071 | 0.0066071 | 0.0066071 | 0.0 | 16.30 Comm | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 3.63 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.19 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.003296 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 5109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5109 -410.39059 -410.39059 389.26139 69.372644 313.69426 784.71726 -410.39059 0 5124 -410.39368 -410.39368 121.2297 150.76173 305.70568 -92.778303 -410.39368 0 Loop time of 0.0422199 on 1 procs for 15 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.390587583 -410.393680407 -410.393680407 Force two-norm initial, final = 0.762735 0.313669 Force max component initial, final = 0.672212 0.261968 Final line search alpha, max atom move = 7.25372e-08 1.90024e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029747 | 0.029747 | 0.029747 | 0.0 | 70.46 Neigh | 0.0073206 | 0.0073206 | 0.0073206 | 0.0 | 17.34 Comm | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003473 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 5124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5124 -410.35782 -410.35782 468.80568 217.07367 510.62786 678.7155 -410.35782 0 5133 -410.36041 -410.36041 26.739113 -43.588482 149.27427 -25.468452 -410.36041 0 Loop time of 0.0350358 on 1 procs for 9 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.35781529 -410.36041091 -410.36041091 Force two-norm initial, final = 0.79 0.175648 Force max component initial, final = 0.581541 0.127942 Final line search alpha, max atom move = 2.98158e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026387 | 0.026387 | 0.026387 | 0.0 | 75.31 Neigh | 0.0043554 | 0.0043554 | 0.0043554 | 0.0 | 12.43 Comm | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.11 Other | | 0.002976 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 5133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5133 -410.33042 -410.33042 364.67575 38.588923 327.20841 728.22993 -410.33042 0 5148 -410.3353 -410.3353 35.042762 18.699125 74.640386 11.788776 -410.3353 0 Loop time of 0.0429931 on 1 procs for 15 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.330421949 -410.335295446 -410.335295446 Force two-norm initial, final = 0.717937 0.120679 Force max component initial, final = 0.624184 0.0639926 Final line search alpha, max atom move = 5.96115e-07 3.8147e-08 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028874 | 0.028874 | 0.028874 | 0.0 | 67.16 Neigh | 0.0091746 | 0.0091746 | 0.0091746 | 0.0 | 21.34 Comm | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.003268 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5148 -410.3133 -410.3133 324.7556 102.51142 215.13682 656.61856 -410.3133 0 5159 -410.3167 -410.3167 228.21635 91.557074 266.67717 326.4148 -410.3167 0 Loop time of 0.027097 on 1 procs for 11 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.313299251 -410.316700005 -410.316700005 Force two-norm initial, final = 0.639365 0.382407 Force max component initial, final = 0.562955 0.279831 Final line search alpha, max atom move = 5.44832e-08 1.52461e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02035 | 0.02035 | 0.02035 | 0.0 | 75.10 Neigh | 0.0036612 | 0.0036612 | 0.0036612 | 0.0 | 13.51 Comm | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002095 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 5159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5159 -410.30392 -410.30392 441.34479 162.08036 359.19016 802.76386 -410.30392 0 5181 -410.30754 -410.30754 120.89975 94.708619 299.97332 -31.982678 -410.30754 0 Loop time of 0.049648 on 1 procs for 22 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.303915586 -410.307537201 -410.307537201 Force two-norm initial, final = 0.786372 0.277123 Force max component initial, final = 0.688318 0.257311 Final line search alpha, max atom move = 1.48252e-07 3.8147e-08 Iterations, force evaluations = 22 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033766 | 0.033766 | 0.033766 | 0.0 | 68.01 Neigh | 0.010275 | 0.010275 | 0.010275 | 0.0 | 20.69 Comm | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.0036 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 26 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 : 5181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5181 -410.30507 -410.30507 235.05792 142.5771 339.635 222.96167 -410.30507 0 5182 -410.30507 -410.30507 235.05792 142.5771 339.635 222.96167 -410.30507 0 Loop time of 0.0171268 on 1 procs for 1 steps with 116 atoms 116.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.305073715 -410.305073715 -410.305073715 Force two-norm initial, final = 0.377375 0.377375 Force max component initial, final = 0.291291 0.291291 Final line search alpha, max atom move = 6.54792e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015135 | 0.015135 | 0.015135 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.00148 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5182 -410.31177 -410.31177 247.83599 155.03456 328.19184 260.28158 -410.31177 0 5183 -410.31177 -410.31177 247.83599 155.03456 328.19184 260.28158 -410.31177 0 Loop time of 0.0178602 on 1 procs for 1 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.311765135 -410.311765135 -410.311765135 Force two-norm initial, final = 0.390355 0.390355 Force max component initial, final = 0.281477 0.281477 Final line search alpha, max atom move = 6.77622e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015703 | 0.015703 | 0.015703 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001642 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5183 -410.32655 -410.32655 162.76535 131.10072 269.94768 87.24766 -410.32655 0 5184 -410.32655 -410.32655 162.76535 131.10072 269.94768 87.24766 -410.32655 0 Loop time of 0.017586 on 1 procs for 1 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.326553117 -410.326553117 -410.326553117 Force two-norm initial, final = 0.281574 0.281574 Force max component initial, final = 0.231523 0.231523 Final line search alpha, max atom move = 8.23827e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015427 | 0.015427 | 0.015427 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001622 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 5184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5184 -410.34696 -410.34696 1.2396583 79.124805 175.74101 -251.14684 -410.34696 0 5195 -410.34841 -410.34841 86.873373 66.967048 148.49965 45.153421 -410.34841 0 Loop time of 0.0259011 on 1 procs for 11 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.346957334 -410.348411757 -410.348411757 Force two-norm initial, final = 0.321631 0.156141 Force max component initial, final = 0.215398 0.127343 Final line search alpha, max atom move = 2.47444e-07 3.15102e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019364 | 0.019364 | 0.019364 | 0.0 | 74.76 Neigh | 0.0037603 | 0.0037603 | 0.0037603 | 0.0 | 14.52 Comm | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.00184 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5195 -410.37345 -410.37345 -120.59063 11.996696 24.953757 -398.72235 -410.37345 0 5197 -410.37353 -410.37353 133.24658 159.82051 166.62698 73.292254 -410.37353 0 Loop time of 0.0168371 on 1 procs for 2 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.373451085 -410.373530814 -410.373530814 Force two-norm initial, final = 0.381849 0.266512 Force max component initial, final = 0.341939 0.142869 Final line search alpha, max atom move = 1.25759e-07 1.7967e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014193 | 0.014193 | 0.014193 | 0.0 | 84.30 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 4.64 Comm | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001311 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 5197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5197 -410.40051 -410.40051 -88.363352 114.93651 27.66687 -407.69343 -410.40051 0 5200 -410.40186 -410.40186 677.61994 1046.8893 1148.4185 -162.44798 -410.40186 0 5209 -410.40439 -410.40439 105.88695 44.483492 51.803673 221.37369 -410.40439 0 Loop time of 0.04 on 1 procs for 12 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4005104 -410.404387698 -410.404387698 Force two-norm initial, final = 0.474548 0.222701 Force max component initial, final = 0.349568 0.189838 Final line search alpha, max atom move = 1.21066e-07 2.29829e-08 Iterations, force evaluations = 12 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030156 | 0.030156 | 0.030156 | 0.0 | 75.39 Neigh | 0.0053892 | 0.0053892 | 0.0053892 | 0.0 | 13.47 Comm | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 3.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.003065 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 5209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5209 -410.43606 -410.43606 -123.7087 18.376994 -114.6552 -274.84789 -410.43606 0 5216 -410.4381 -410.4381 156.22968 136.60738 248.47145 83.610205 -410.4381 0 Loop time of 0.0273988 on 1 procs for 7 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.436061957 -410.43809763 -410.43809763 Force two-norm initial, final = 0.307662 0.26313 Force max component initial, final = 0.235622 0.212995 Final line search alpha, max atom move = 1.58911e-07 3.38473e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020261 | 0.020261 | 0.020261 | 0.0 | 73.95 Neigh | 0.0040398 | 0.0040398 | 0.0040398 | 0.0 | 14.74 Comm | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002143 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 5216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5216 -410.4712 -410.4712 -47.823233 156.7588 63.985044 -364.21355 -410.4712 0 5219 -410.47131 -410.47131 47.443247 44.909531 30.8762 66.544008 -410.47131 0 Loop time of 0.022275 on 1 procs for 3 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.471198003 -410.471308551 -410.471308551 Force two-norm initial, final = 0.371795 0.157156 Force max component initial, final = 0.312168 0.0570447 Final line search alpha, max atom move = 3.34361e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018143 | 0.018143 | 0.018143 | 0.0 | 81.45 Neigh | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 6.68 Comm | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001878 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5219 -410.49992 -410.49992 -92.409616 139.29116 -154.87337 -261.64664 -410.49992 0 5228 -410.50278 -410.50278 98.55785 136.9912 142.10555 16.5768 -410.50278 0 Loop time of 0.033685 on 1 procs for 9 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.499921652 -410.502776416 -410.502776416 Force two-norm initial, final = 0.363659 0.205901 Force max component initial, final = 0.224242 0.121792 Final line search alpha, max atom move = 1.76788e-07 2.15313e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023257 | 0.023257 | 0.023257 | 0.0 | 69.04 Neigh | 0.0067501 | 0.0067501 | 0.0067501 | 0.0 | 20.04 Comm | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002388 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5228 -410.52275 -410.52275 57.001725 352.10938 -38.524878 -142.57932 -410.52275 0 5232 -410.52285 -410.52285 67.605398 173.54638 168.82281 -139.55299 -410.52285 0 Loop time of 0.0227399 on 1 procs for 4 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.522753726 -410.522852224 -410.522852224 Force two-norm initial, final = 0.347419 0.264594 Force max component initial, final = 0.301729 0.14869 Final line search alpha, max atom move = 1.25044e-07 1.85928e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017882 | 0.017882 | 0.017882 | 0.0 | 78.64 Neigh | 0.0023072 | 0.0023072 | 0.0023072 | 0.0 | 10.15 Comm | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001741 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 5232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5232 -410.52652 -410.52652 141.19065 473.72905 24.195922 -74.35302 -410.52652 0 5233 -410.52652 -410.52652 141.19065 473.72905 24.195922 -74.35302 -410.52652 0 Loop time of 0.0162909 on 1 procs for 1 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.526522715 -410.526522715 -410.526522715 Force two-norm initial, final = 0.426423 0.426423 Force max component initial, final = 0.405944 0.405944 Final line search alpha, max atom move = 4.69855e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014574 | 0.014574 | 0.014574 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001242 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5233 -410.50949 -410.50949 330.34914 824.70653 -70.914058 237.25493 -410.50949 0 5234 -410.50949 -410.50949 330.34914 824.70653 -70.914058 237.25493 -410.50949 0 Loop time of 0.0204909 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.509488258 -410.509488258 -410.509488258 Force two-norm initial, final = 0.753134 0.753134 Force max component initial, final = 0.706701 0.706701 Final line search alpha, max atom move = 1.34947e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018099 | 0.018099 | 0.018099 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.00181 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5234 -410.46932 -410.46932 609.22641 1158.5355 -121.33489 790.47863 -410.46932 0 5248 -410.47241 -410.47241 16.566847 20.586798 20.45373 8.6600138 -410.47241 0 Loop time of 0.039016 on 1 procs for 14 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469320242 -410.472412281 -410.472412281 Force two-norm initial, final = 1.241 0.0622148 Force max component initial, final = 0.992763 0.0176378 Final line search alpha, max atom move = 2.1628e-06 3.8147e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031104 | 0.031104 | 0.031104 | 0.0 | 79.72 Neigh | 0.0033228 | 0.0033228 | 0.0033228 | 0.0 | 8.52 Comm | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.003281 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 5248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5248 -410.41324 -410.41324 334.43373 250.95234 4.19552 748.15334 -410.41324 0 5257 -410.4157 -410.4157 109.84851 143.71815 -4.4220648 190.24945 -410.4157 0 Loop time of 0.0290191 on 1 procs for 9 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.413238447 -410.415699713 -410.415699713 Force two-norm initial, final = 0.716891 0.227452 Force max component initial, final = 0.641371 0.163085 Final line search alpha, max atom move = 2.33908e-07 3.8147e-08 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021636 | 0.021636 | 0.021636 | 0.0 | 74.56 Neigh | 0.0041592 | 0.0041592 | 0.0041592 | 0.0 | 14.33 Comm | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.13 Other | | 0.002159 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 5257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5257 -410.34158 -410.34158 422.28199 214.48283 -4.2838417 1056.647 -410.34158 0 5264 -410.34442 -410.34442 489.91964 452.8241 506.8558 510.07902 -410.34442 0 Loop time of 0.0256271 on 1 procs for 7 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.341581432 -410.344420154 -410.344420154 Force two-norm initial, final = 0.950604 0.735712 Force max component initial, final = 0.905985 0.437183 Final line search alpha, max atom move = 1.50392e-08 6.5749e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018972 | 0.018972 | 0.018972 | 0.0 | 74.03 Neigh | 0.0038371 | 0.0038371 | 0.0038371 | 0.0 | 14.97 Comm | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001889 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -410.25825 -410.25825 783.81482 361.88138 518.91062 1470.6525 -410.25825 0 5271 -410.26286 -410.26286 236.28171 241.25587 135.12005 332.4692 -410.26286 0 Loop time of 0.03001 on 1 procs for 7 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.258250346 -410.262863117 -410.262863117 Force two-norm initial, final = 1.40137 0.416235 Force max component initial, final = 1.26092 0.285048 Final line search alpha, max atom move = 6.03077e-08 1.71906e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020262 | 0.020262 | 0.020262 | 0.0 | 67.52 Neigh | 0.0063539 | 0.0063539 | 0.0063539 | 0.0 | 21.17 Comm | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.11 Other | | 0.002237 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 11 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 : 5271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5271 -410.17317 -410.17317 507.85955 38.098452 160.17968 1325.3005 -410.17317 0 5278 -410.17851 -410.17851 277.72429 550.0773 376.23854 -93.142955 -410.17851 0 Loop time of 0.024056 on 1 procs for 7 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 = -410.173174666 -410.178511395 -410.178511395 Force two-norm initial, final = 1.16935 0.598372 Force max component initial, final = 1.1368 0.47217 Final line search alpha, max atom move = 2.73469e-08 1.29124e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018041 | 0.018041 | 0.018041 | 0.0 | 75.00 Neigh | 0.0033548 | 0.0033548 | 0.0033548 | 0.0 | 13.95 Comm | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001807 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 9 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 : 5278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5278 -410.08991 -410.08991 559.11472 336.89276 414.87929 925.57211 -410.08991 0 5292 -410.0971 -410.0971 -34.956761 3.812561 -37.382952 -71.299892 -410.0971 0 Loop time of 0.0377679 on 1 procs for 14 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.089911798 -410.097096272 -410.097096272 Force two-norm initial, final = 0.948919 0.131344 Force max component initial, final = 0.794112 0.0611795 Final line search alpha, max atom move = 4.77436e-07 2.92093e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02828 | 0.02828 | 0.02828 | 0.0 | 74.88 Neigh | 0.0051959 | 0.0051959 | 0.0051959 | 0.0 | 13.76 Comm | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002977 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 5292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5292 -410.01474 -410.01474 280.75802 -126.03016 9.5302749 958.77394 -410.01474 0 5300 -410.01972 -410.01972 -143.75795 -116.02609 -106.93615 -208.31161 -410.01972 0 5363 -410.03226 -410.03226 15.447553 4.0683632 21.698855 20.575441 -410.03226 0 Loop time of 0.119387 on 1 procs for 71 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 = -410.014744597 -410.032261747 -410.032261747 Force two-norm initial, final = 0.891257 0.0389752 Force max component initial, final = 0.823009 0.018632 Final line search alpha, max atom move = 8.18955e-06 1.52588e-07 Iterations, force evaluations = 71 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075682 | 0.075682 | 0.075682 | 0.0 | 63.39 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 25.44 Comm | 0.0047915 | 0.0047915 | 0.0047915 | 0.0 | 4.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.03 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.09 Other | | 0.008404 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 5363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5363 -409.96941 -409.96941 339.45336 -14.113089 72.067212 960.40596 -409.96941 0 5388 -409.97306 -409.97306 41.335876 43.970127 44.03415 36.003351 -409.97306 0 Loop time of 0.059273 on 1 procs for 25 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.969405318 -409.973062041 -409.973062041 Force two-norm initial, final = 0.861495 0.0786059 Force max component initial, final = 0.824664 0.0378235 Final line search alpha, max atom move = 1.73751e-06 6.57187e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037575 | 0.037575 | 0.037575 | 0.0 | 63.39 Neigh | 0.015033 | 0.015033 | 0.015033 | 0.0 | 25.36 Comm | 0.0024023 | 0.0024023 | 0.0024023 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.00422 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 35 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 : 5388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5388 -409.92481 -409.92481 317.04106 30.614803 86.261785 834.2466 -409.92481 0 5400 -409.92796 -409.92796 101.87436 79.402771 62.641548 163.57876 -409.92796 0 5419 -409.92994 -409.92994 101.81434 171.13957 54.725223 79.57823 -409.92994 0 Loop time of 0.0627408 on 1 procs for 31 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.924814421 -409.929940218 -409.929940218 Force two-norm initial, final = 0.746769 0.188718 Force max component initial, final = 0.716553 0.147053 Final line search alpha, max atom move = 1.99089e-07 2.92766e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040617 | 0.040617 | 0.040617 | 0.0 | 64.74 Neigh | 0.015166 | 0.015166 | 0.015166 | 0.0 | 24.17 Comm | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 3.84 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.004488 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5419 -409.89726 -409.89726 299.6957 124.60322 88.991763 685.49212 -409.89726 0 5437 -409.89889 -409.89889 95.39122 39.44595 65.137641 181.59007 -409.89889 0 Loop time of 0.0486889 on 1 procs for 18 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.897262173 -409.898894628 -409.898894628 Force two-norm initial, final = 0.624466 0.175574 Force max component initial, final = 0.588935 0.156007 Final line search alpha, max atom move = 2.44521e-07 3.8147e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031337 | 0.031337 | 0.031337 | 0.0 | 64.36 Neigh | 0.011884 | 0.011884 | 0.011884 | 0.0 | 24.41 Comm | 0.0019503 | 0.0019503 | 0.0019503 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.00348 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 5437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5437 -409.87693 -409.87693 221.33745 -34.248424 87.415504 610.84526 -409.87693 0 5446 -409.87765 -409.87765 34.712049 69.344991 22.424495 12.366661 -409.87765 0 Loop time of 0.025213 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.876928255 -409.877650436 -409.877650436 Force two-norm initial, final = 0.541276 0.0974647 Force max component initial, final = 0.524904 0.059607 Final line search alpha, max atom move = 7.06144e-07 4.20912e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018339 | 0.018339 | 0.018339 | 0.0 | 72.74 Neigh | 0.0041499 | 0.0041499 | 0.0041499 | 0.0 | 16.46 Comm | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.00183 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 5446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5446 -409.86479 -409.86479 99.755374 -2.6109749 32.758146 269.11895 -409.86479 0 5447 -409.86479 -409.86479 99.755374 -2.6109749 32.758146 269.11895 -409.86479 0 Loop time of 0.0193739 on 1 procs for 1 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.864786553 -409.864786553 -409.864786553 Force two-norm initial, final = 0.244344 0.244344 Force max component initial, final = 0.231297 0.231297 Final line search alpha, max atom move = 1.64927e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015944 | 0.015944 | 0.015944 | 0.0 | 82.30 Neigh | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 6.13 Comm | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001602 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 5447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5447 -409.85895 -409.85895 126.67481 -41.460911 33.935959 387.54939 -409.85895 0 5462 -409.86029 -409.86029 143.3257 75.194215 37.940403 316.8425 -409.86029 0 Loop time of 0.0557599 on 1 procs for 15 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 = -409.858946387 -409.860294973 -409.860294973 Force two-norm initial, final = 0.347756 0.300223 Force max component initial, final = 0.333083 0.272317 Final line search alpha, max atom move = 7.00414e-08 1.90735e-08 Iterations, force evaluations = 15 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038865 | 0.038865 | 0.038865 | 0.0 | 69.70 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 19.42 Comm | 0.0020125 | 0.0020125 | 0.0020125 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.004001 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19435 ave 19435 max 19435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19435 Ave neighs/atom = 167.543 Neighbor list builds = 24 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 : 5462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5462 -409.86077 -409.86077 141.15173 84.938915 31.307299 307.20899 -409.86077 0 5463 -409.86077 -409.86077 141.15173 84.938915 31.307299 307.20899 -409.86077 0 Loop time of 0.0161109 on 1 procs for 1 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 = -409.86077388 -409.86077388 -409.86077388 Force two-norm initial, final = 0.294272 0.294272 Force max component initial, final = 0.264042 0.264042 Final line search alpha, max atom move = 7.22367e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013596 | 0.013596 | 0.013596 | 0.0 | 84.39 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.55 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001266 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 5463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5463 -409.86696 -409.86696 116.20548 146.43545 16.851267 185.32973 -409.86696 0 5464 -409.86696 -409.86696 116.20548 146.43545 16.851267 185.32973 -409.86696 0 Loop time of 0.01682 on 1 procs for 1 steps with 116 atoms 118.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.866961524 -409.866961524 -409.866961524 Force two-norm initial, final = 0.237855 0.237855 Force max component initial, final = 0.159288 0.159288 Final line search alpha, max atom move = 1.19742e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014133 | 0.014133 | 0.014133 | 0.0 | 84.03 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 4.58 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001389 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 5464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5464 -409.87927 -409.87927 58.239479 239.61956 -6.6216132 -58.279509 -409.87927 0 5478 -409.88107 -409.88107 45.585977 170.17894 51.006022 -84.427027 -409.88107 0 Loop time of 0.02988 on 1 procs for 14 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.879267347 -409.881065689 -409.881065689 Force two-norm initial, final = 0.271112 0.17847 Force max component initial, final = 0.20595 0.146257 Final line search alpha, max atom move = 2.60822e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022145 | 0.022145 | 0.022145 | 0.0 | 74.11 Neigh | 0.0045176 | 0.0045176 | 0.0045176 | 0.0 | 15.12 Comm | 0.001024 | 0.001024 | 0.001024 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.002175 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 5478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5478 -409.90161 -409.90161 -71.540363 259.9434 15.401302 -489.96579 -409.90161 0 5488 -409.90213 -409.90213 -52.030336 -62.451008 -39.314419 -54.32558 -409.90213 0 Loop time of 0.032095 on 1 procs for 10 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 = -409.901605938 -409.902132398 -409.902132398 Force two-norm initial, final = 0.488233 0.0928572 Force max component initial, final = 0.421097 0.0536583 Final line search alpha, max atom move = 9.37954e-07 5.03291e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026627 | 0.026627 | 0.026627 | 0.0 | 82.96 Neigh | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 5.40 Comm | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002682 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5488 -409.93121 -409.93121 -234.3753 -4.8275768 -85.851614 -612.44671 -409.93121 0 5500 -409.93305 -409.93305 208.29581 13.160286 375.88518 235.84197 -409.93305 0 5533 -409.9339 -409.9339 64.942013 57.410966 62.119832 75.295241 -409.9339 0 Loop time of 0.077404 on 1 procs for 45 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.931207598 -409.933900166 -409.933900166 Force two-norm initial, final = 0.551894 0.0996075 Force max component initial, final = 0.526341 0.0647113 Final line search alpha, max atom move = 9.53373e-07 6.1694e-08 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050592 | 0.050592 | 0.050592 | 0.0 | 65.36 Neigh | 0.018172 | 0.018172 | 0.018172 | 0.0 | 23.48 Comm | 0.0030973 | 0.0030973 | 0.0030973 | 0.0 | 4.00 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.005459 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 5533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5533 -409.9741 -409.9741 -191.11655 66.591435 6.4333927 -646.37446 -409.9741 0 5546 -409.97572 -409.97572 28.834715 31.83573 29.113827 25.554588 -409.97572 0 Loop time of 0.0429962 on 1 procs for 13 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.97410305 -409.975715692 -409.975715692 Force two-norm initial, final = 0.584294 0.0820867 Force max component initial, final = 0.555336 0.0273434 Final line search alpha, max atom move = 1.39511e-06 3.8147e-08 Iterations, force evaluations = 13 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029835 | 0.029835 | 0.029835 | 0.0 | 69.39 Neigh | 0.008188 | 0.008188 | 0.008188 | 0.0 | 19.04 Comm | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003278 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 5546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5546 -410.02613 -410.02613 -279.15592 15.206494 -35.099499 -817.57476 -410.02613 0 5564 -410.03121 -410.03121 46.892557 16.029646 -28.108033 152.75606 -410.03121 0 Loop time of 0.037406 on 1 procs for 18 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.026132767 -410.031209959 -410.031209959 Force two-norm initial, final = 0.737689 0.142165 Force max component initial, final = 0.702267 0.131234 Final line search alpha, max atom move = 5.17282e-07 6.78851e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024617 | 0.024617 | 0.024617 | 0.0 | 65.81 Neigh | 0.0088639 | 0.0088639 | 0.0088639 | 0.0 | 23.70 Comm | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002447 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5564 -410.09308 -410.09308 -273.98232 53.581732 -95.099719 -780.42897 -410.09308 0 5581 -410.09772 -410.09772 94.959395 80.892689 94.463564 109.52193 -410.09772 0 Loop time of 0.042434 on 1 procs for 17 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.093077255 -410.097720853 -410.097720853 Force two-norm initial, final = 0.717955 0.176308 Force max component initial, final = 0.670125 0.0940515 Final line search alpha, max atom move = 2.74294e-07 2.57978e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028935 | 0.028935 | 0.028935 | 0.0 | 68.19 Neigh | 0.0087769 | 0.0087769 | 0.0087769 | 0.0 | 20.68 Comm | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.003111 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5581 -410.1652 -410.1652 -208.81197 193.20321 29.060854 -848.69996 -410.1652 0 5600 -410.173 -410.173 -44.261301 -23.0664 -80.235387 -29.482114 -410.173 0 5620 -410.17501 -410.17501 47.210031 42.418506 35.871812 63.339777 -410.17501 0 Loop time of 0.0689342 on 1 procs for 39 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.165197996 -410.175005383 -410.175005383 Force two-norm initial, final = 0.810411 0.109015 Force max component initial, final = 0.728489 0.0543817 Final line search alpha, max atom move = 7.01467e-07 3.8147e-08 Iterations, force evaluations = 39 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046133 | 0.046133 | 0.046133 | 0.0 | 66.92 Neigh | 0.014905 | 0.014905 | 0.014905 | 0.0 | 21.62 Comm | 0.0027282 | 0.0027282 | 0.0027282 | 0.0 | 3.96 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.005085 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5620 -410.2471 -410.2471 -258.16806 171.57031 -17.070766 -929.00372 -410.2471 0 5629 -410.25085 -410.25085 149.14255 289.1738 -157.46927 315.72311 -410.25085 0 Loop time of 0.0306039 on 1 procs for 9 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.247099661 -410.250848791 -410.250848791 Force two-norm initial, final = 0.85088 0.405686 Force max component initial, final = 0.797161 0.271001 Final line search alpha, max atom move = 3.84543e-08 1.04211e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023706 | 0.023706 | 0.023706 | 0.0 | 77.46 Neigh | 0.0032258 | 0.0032258 | 0.0032258 | 0.0 | 10.54 Comm | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.00257 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5629 -410.31648 -410.31648 -174.09197 316.46549 -199.41014 -639.33127 -410.31648 0 5661 -410.32964 -410.32964 100.63619 209.63124 81.500075 10.777274 -410.32964 0 Loop time of 0.05529 on 1 procs for 32 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.31647941 -410.329638546 -410.329638546 Force two-norm initial, final = 0.703314 0.22092 Force max component initial, final = 0.548403 0.179694 Final line search alpha, max atom move = 1.92678e-07 3.4623e-08 Iterations, force evaluations = 32 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038917 | 0.038917 | 0.038917 | 0.0 | 70.39 Neigh | 0.0099185 | 0.0099185 | 0.0099185 | 0.0 | 17.94 Comm | 0.002089 | 0.002089 | 0.002089 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.00432 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 25 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 : 5661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5661 -410.39441 -410.39441 -271.95695 85.711021 65.810013 -967.39188 -410.39441 0 5665 -410.39468 -410.39468 105.2698 178.82695 172.10908 -35.126621 -410.39468 0 Loop time of 0.022671 on 1 procs for 4 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.394413127 -410.394677688 -410.394677688 Force two-norm initial, final = 0.857044 0.289623 Force max component initial, final = 0.829521 0.153282 Final line search alpha, max atom move = 1.24434e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019062 | 0.019062 | 0.019062 | 0.0 | 84.08 Neigh | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 3.32 Comm | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002102 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5665 -410.44063 -410.44063 -263.21521 -97.248484 167.39458 -859.79172 -410.44063 0 5684 -410.45303 -410.45303 102.94725 145.77802 92.050809 71.012914 -410.45303 0 Loop time of 0.0432668 on 1 procs for 19 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440628336 -410.453029444 -410.453029444 Force two-norm initial, final = 0.853223 0.192917 Force max component initial, final = 0.737044 0.124915 Final line search alpha, max atom move = 2.5385e-07 3.17095e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030042 | 0.030042 | 0.030042 | 0.0 | 69.43 Neigh | 0.0080688 | 0.0080688 | 0.0080688 | 0.0 | 18.65 Comm | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.003483 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 19 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 : 5684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5684 -410.48822 -410.48822 -245.47702 -235.83652 136.30646 -636.90101 -410.48822 0 5691 -410.49114 -410.49114 450.66551 455.67024 442.10435 454.22194 -410.49114 0 Loop time of 0.0256588 on 1 procs for 7 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488220341 -410.491142554 -410.491142554 Force two-norm initial, final = 0.624695 0.681632 Force max component initial, final = 0.545777 0.390336 Final line search alpha, max atom move = 1.6517e-08 6.44717e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019777 | 0.019777 | 0.019777 | 0.0 | 77.08 Neigh | 0.0029328 | 0.0029328 | 0.0029328 | 0.0 | 11.43 Comm | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002038 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5691 -410.50712 -410.50712 194.74237 55.246007 544.73075 -15.749633 -410.50712 0 5700 -410.51183 -410.51183 175.4649 308.15819 183.32661 34.909904 -410.51183 0 5734 -410.52304 -410.52304 287.11745 143.57942 318.71758 399.05536 -410.52304 0 Loop time of 0.0686901 on 1 procs for 43 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.507121445 -410.523044919 -410.523044919 Force two-norm initial, final = 0.500053 0.461147 Force max component initial, final = 0.466548 0.34187 Final line search alpha, max atom move = 4.30813e-08 1.47282e-08 Iterations, force evaluations = 43 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046542 | 0.046542 | 0.046542 | 0.0 | 67.76 Neigh | 0.014098 | 0.014098 | 0.014098 | 0.0 | 20.52 Comm | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 4.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.09 Other | | 0.005188 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5734 -410.52048 -410.52048 150.94769 -229.81696 492.73755 189.92247 -410.52048 0 5747 -410.52157 -410.52157 8.7716616 60.5446 -9.1110852 -25.11853 -410.52157 0 Loop time of 0.035295 on 1 procs for 13 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.520478849 -410.521568936 -410.521568936 Force two-norm initial, final = 0.503529 0.0985374 Force max component initial, final = 0.421943 0.0518668 Final line search alpha, max atom move = 7.3548e-07 3.8147e-08 Iterations, force evaluations = 13 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029412 | 0.029412 | 0.029412 | 0.0 | 83.33 Neigh | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 4.13 Comm | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.003278 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5747 -410.50016 -410.50016 12.2335 -239.96357 209.35221 67.311864 -410.50016 0 5756 -410.50077 -410.50077 11.520509 -6.4221475 -16.155711 57.139386 -410.50077 0 Loop time of 0.0251729 on 1 procs for 9 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.50015746 -410.500768615 -410.500768615 Force two-norm initial, final = 0.300112 0.0811656 Force max component initial, final = 0.205505 0.0489342 Final line search alpha, max atom move = 1.55911e-06 7.62939e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019292 | 0.019292 | 0.019292 | 0.0 | 76.64 Neigh | 0.0029891 | 0.0029891 | 0.0029891 | 0.0 | 11.87 Comm | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002017 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5756 -410.46965 -410.46965 323.32782 141.23498 149.07027 679.6782 -410.46965 0 5780 -410.47187 -410.47187 56.865911 55.789077 69.87738 44.931275 -410.47187 0 Loop time of 0.0503731 on 1 procs for 24 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469654541 -410.47187428 -410.47187428 Force two-norm initial, final = 0.624843 0.104354 Force max component initial, final = 0.582078 0.059859 Final line search alpha, max atom move = 6.006e-07 3.59513e-08 Iterations, force evaluations = 24 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03354 | 0.03354 | 0.03354 | 0.0 | 66.58 Neigh | 0.011293 | 0.011293 | 0.011293 | 0.0 | 22.42 Comm | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003507 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5780 -410.43137 -410.43137 192.12208 -134.21984 268.15928 442.4268 -410.43137 0 5784 -410.43152 -410.43152 185.03703 170.83409 156.53642 227.74058 -410.43152 0 Loop time of 0.0190921 on 1 procs for 4 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.431368937 -410.431522372 -410.431522372 Force two-norm initial, final = 0.483999 0.316317 Force max component initial, final = 0.378975 0.195053 Final line search alpha, max atom move = 1.05735e-07 2.06238e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015502 | 0.015502 | 0.015502 | 0.0 | 81.20 Neigh | 0.001523 | 0.001523 | 0.001523 | 0.0 | 7.98 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001455 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 5784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5784 -410.38453 -410.38453 416.85079 74.862247 348.55294 827.13717 -410.38453 0 5799 -410.38907 -410.38907 19.317363 19.749957 30.269202 7.9329296 -410.38907 0 Loop time of 0.0424531 on 1 procs for 15 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.384530089 -410.389066906 -410.389066906 Force two-norm initial, final = 0.830696 0.0876847 Force max component initial, final = 0.708516 0.0259353 Final line search alpha, max atom move = 1.47085e-06 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030143 | 0.030143 | 0.030143 | 0.0 | 71.00 Neigh | 0.0071852 | 0.0071852 | 0.0071852 | 0.0 | 16.93 Comm | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003546 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5799 -410.34493 -410.34493 308.11441 11.387909 198.2494 714.70592 -410.34493 0 5800 -410.34496 -410.34496 -57.32316 -234.13872 -114.39422 176.56346 -410.34496 0 5817 -410.34907 -410.34907 71.856375 37.140932 108.89127 69.53692 -410.34907 0 Loop time of 0.0336761 on 1 procs for 18 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.344933751 -410.349071523 -410.349071523 Force two-norm initial, final = 0.679872 0.133764 Force max component initial, final = 0.612406 0.0933304 Final line search alpha, max atom move = 3.89482e-07 3.63505e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025038 | 0.025038 | 0.025038 | 0.0 | 74.35 Neigh | 0.0047319 | 0.0047319 | 0.0047319 | 0.0 | 14.05 Comm | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 3.66 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.04 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.11 Other | | 0.002624 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 5817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5817 -410.31171 -410.31171 377.75259 75.679445 252.26594 805.31238 -410.31171 0 5824 -410.31366 -410.31366 244.2388 153.45023 176.38075 402.88543 -410.31366 0 Loop time of 0.025481 on 1 procs for 7 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.31170729 -410.313658458 -410.313658458 Force two-norm initial, final = 0.747885 0.418919 Force max component initial, final = 0.690192 0.345267 Final line search alpha, max atom move = 5.20106e-08 1.79575e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018012 | 0.018012 | 0.018012 | 0.0 | 70.69 Neigh | 0.0046308 | 0.0046308 | 0.0046308 | 0.0 | 18.17 Comm | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001828 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 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 : 5824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -410.28383 -410.28383 540.44239 216.94516 294.24661 1110.1354 -410.28383 0 5834 -410.28696 -410.28696 78.771065 135.00414 117.94957 -16.640517 -410.28696 0 Loop time of 0.030226 on 1 procs for 10 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.283827515 -410.286964679 -410.286964679 Force two-norm initial, final = 1.01374 0.201973 Force max component initial, final = 0.951574 0.115775 Final line search alpha, max atom move = 1.64746e-07 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020967 | 0.020967 | 0.020967 | 0.0 | 69.37 Neigh | 0.0061512 | 0.0061512 | 0.0061512 | 0.0 | 20.35 Comm | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.00197 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 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 : 5834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5834 -410.26651 -410.26651 335.35681 215.20725 207.79548 583.06769 -410.26651 0 5836 -410.26652 -410.26652 85.837809 -2.1492409 -9.0693089 268.73198 -410.26652 0 Loop time of 0.0232809 on 1 procs for 2 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.266510689 -410.266522562 -410.266522562 Force two-norm initial, final = 0.575737 0.262394 Force max component initial, final = 0.499981 0.230455 Final line search alpha, max atom move = 1.65529e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018091 | 0.018091 | 0.018091 | 0.0 | 77.71 Neigh | 0.0023732 | 0.0023732 | 0.0023732 | 0.0 | 10.19 Comm | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.002011 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5836 -410.25351 -410.25351 282.43374 64.805952 54.699703 727.79557 -410.25351 0 5859 -410.25801 -410.25801 43.307987 87.233465 83.186852 -40.496356 -410.25801 0 Loop time of 0.061018 on 1 procs for 23 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.253505852 -410.258008142 -410.258008142 Force two-norm initial, final = 0.656734 0.157965 Force max component initial, final = 0.624199 0.0748353 Final line search alpha, max atom move = 2.48393e-07 1.85886e-08 Iterations, force evaluations = 23 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03972 | 0.03972 | 0.03972 | 0.0 | 65.10 Neigh | 0.014337 | 0.014337 | 0.014337 | 0.0 | 23.50 Comm | 0.0023906 | 0.0023906 | 0.0023906 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.13 Other | | 0.004493 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5859 -410.2556 -410.2556 145.80256 131.99125 110.7852 194.63122 -410.2556 0 5860 -410.2556 -410.2556 145.80256 131.99125 110.7852 194.63122 -410.2556 0 Loop time of 0.0187991 on 1 procs for 1 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.255602524 -410.255602524 -410.255602524 Force two-norm initial, final = 0.263843 0.263843 Force max component initial, final = 0.16696 0.16696 Final line search alpha, max atom move = 1.1424e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015833 | 0.015833 | 0.015833 | 0.0 | 84.22 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 3.90 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001614 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5860 -410.26279 -410.26279 152.89758 143.80247 104.77856 210.1117 -410.26279 0 5876 -410.26279 -410.26279 144.38061 135.54879 97.086485 200.50655 -410.26279 0 Loop time of 0.0724959 on 1 procs for 16 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 = -410.262787272 -410.262788387 -410.262788387 Force two-norm initial, final = 0.268265 0.257337 Force max component initial, final = 0.180239 0.172 Final line search alpha, max atom move = 1.10892e-07 1.90735e-08 Iterations, force evaluations = 16 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047081 | 0.047081 | 0.047081 | 0.0 | 64.94 Neigh | 0.016766 | 0.016766 | 0.016766 | 0.0 | 23.13 Comm | 0.0029063 | 0.0029063 | 0.0029063 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.07 Other | | 0.005689 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5876 -410.27857 -410.27857 59.885921 114.65916 59.428025 5.5705746 -410.27857 0 5877 -410.27857 -410.27857 59.885921 114.65916 59.428025 5.5705746 -410.27857 0 Loop time of 0.0136869 on 1 procs for 1 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.27857094 -410.27857094 -410.27857094 Force two-norm initial, final = 0.145817 0.145817 Force max component initial, final = 0.0983583 0.0983583 Final line search alpha, max atom move = 3.87837e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012113 | 0.012113 | 0.012113 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.21 Other | | 0.001153 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5877 -410.30073 -410.30073 -91.189776 76.208551 0.05644392 -349.83432 -410.30073 0 5880 -410.30081 -410.30081 103.01898 133.78591 111.41537 63.855647 -410.30081 0 Loop time of 0.018925 on 1 procs for 3 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.300725405 -410.300807104 -410.300807104 Force two-norm initial, final = 0.336295 0.209338 Force max component initial, final = 0.300099 0.114744 Final line search alpha, max atom move = 1.66226e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016089 | 0.016089 | 0.016089 | 0.0 | 85.01 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 4.07 Comm | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001499 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5880 -410.32731 -410.32731 -83.357233 100.23936 35.095219 -385.40628 -410.32731 0 5882 -410.32746 -410.32746 172.79547 151.4112 147.79538 219.17982 -410.32746 0 Loop time of 0.017565 on 1 procs for 2 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.327312295 -410.327456369 -410.327456369 Force two-norm initial, final = 0.42494 0.360579 Force max component initial, final = 0.330566 0.188012 Final line search alpha, max atom move = 5.16897e-08 9.71826e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014798 | 0.014798 | 0.014798 | 0.0 | 84.25 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 4.57 Comm | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001381 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5882 -410.35711 -410.35711 -26.392102 133.52013 54.854967 -267.55141 -410.35711 0 5897 -410.36421 -410.36421 1.7817973 -43.019066 20.626141 27.738317 -410.36421 0 Loop time of 0.0303781 on 1 procs for 15 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.357109977 -410.364214232 -410.364214232 Force two-norm initial, final = 0.462873 0.0804975 Force max component initial, final = 0.229437 0.0368862 Final line search alpha, max atom move = 1.0511e-06 3.8771e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024051 | 0.024051 | 0.024051 | 0.0 | 79.17 Neigh | 0.003041 | 0.003041 | 0.003041 | 0.0 | 10.01 Comm | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.11 Other | | 0.002287 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5897 -410.40065 -410.40065 -210.07404 -40.68923 -103.24715 -486.28573 -410.40065 0 5900 -410.40104 -410.40104 280.39592 -128.88014 79.685013 890.38288 -410.40104 0 5906 -410.40218 -410.40218 53.911608 66.029462 -32.241608 127.94697 -410.40218 0 Loop time of 0.0320239 on 1 procs for 9 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 = -410.400645851 -410.402184468 -410.402184468 Force two-norm initial, final = 0.465825 0.146215 Force max component initial, final = 0.416979 0.109719 Final line search alpha, max atom move = 3.52883e-07 3.8718e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022532 | 0.022532 | 0.022532 | 0.0 | 70.36 Neigh | 0.0054011 | 0.0054011 | 0.0054011 | 0.0 | 16.87 Comm | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 5.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00238 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 5906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5906 -410.44039 -410.44039 -138.35711 110.10676 -178.97308 -346.205 -410.44039 0 5913 -410.44202 -410.44202 82.235182 120.06936 -3.6481929 130.28438 -410.44202 0 Loop time of 0.0300782 on 1 procs for 7 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440388153 -410.442019366 -410.442019366 Force two-norm initial, final = 0.381783 0.166895 Force max component initial, final = 0.296802 0.111696 Final line search alpha, max atom move = 3.1607e-07 3.53039e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023806 | 0.023806 | 0.023806 | 0.0 | 79.15 Neigh | 0.0026612 | 0.0026612 | 0.0026612 | 0.0 | 8.85 Comm | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002613 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5913 -410.47732 -410.47732 -57.44953 239.76041 -165.73404 -246.37496 -410.47732 0 5916 -410.47741 -410.47741 68.255161 66.627602 38.450216 99.687666 -410.47741 0 Loop time of 0.026705 on 1 procs for 3 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.477318797 -410.477408454 -410.477408454 Force two-norm initial, final = 0.351684 0.167304 Force max component initial, final = 0.211182 0.0854551 Final line search alpha, max atom move = 4.46398e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02167 | 0.02167 | 0.02167 | 0.0 | 81.15 Neigh | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 6.51 Comm | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.11 Other | | 0.002419 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 5916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5916 -410.50244 -410.50244 4.2849265 251.1354 -119.73718 -118.54344 -410.50244 0 5927 -410.50501 -410.50501 30.893677 -14.059481 45.866534 60.873979 -410.50501 0 Loop time of 0.032795 on 1 procs for 11 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502443398 -410.505010913 -410.505010913 Force two-norm initial, final = 0.315749 0.0936224 Force max component initial, final = 0.215243 0.052177 Final line search alpha, max atom move = 8.46574e-07 4.41717e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02374 | 0.02374 | 0.02374 | 0.0 | 72.39 Neigh | 0.0053988 | 0.0053988 | 0.0053988 | 0.0 | 16.46 Comm | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002489 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 5927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5927 -410.5147 -410.5147 60.907461 239.22651 -94.34125 37.83712 -410.5147 0 5928 -410.5147 -410.5147 60.907461 239.22651 -94.34125 37.83712 -410.5147 0 Loop time of 0.014657 on 1 procs for 1 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.514696092 -410.514696092 -410.514696092 Force two-norm initial, final = 0.232436 0.232436 Force max component initial, final = 0.205033 0.205033 Final line search alpha, max atom move = 1.86053e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01299 | 0.01299 | 0.01299 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.14 Other | | 0.001222 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 5928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5928 -410.50403 -410.50403 193.83815 527.42567 -191.34072 245.42948 -410.50403 0 5929 -410.50403 -410.50403 193.83815 527.42567 -191.34072 245.42948 -410.50403 0 Loop time of 0.0194471 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.504034761 -410.504034761 -410.504034761 Force two-norm initial, final = 0.52791 0.52791 Force max component initial, final = 0.452038 0.452038 Final line search alpha, max atom move = 4.21944e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017108 | 0.017108 | 0.017108 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001784 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5929 -410.4709 -410.4709 419.20105 810.16483 -243.48093 690.91926 -410.4709 0 5930 -410.4709 -410.4709 419.20105 810.16483 -243.48093 690.91926 -410.4709 0 Loop time of 0.0240469 on 1 procs for 1 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 = -410.470897984 -410.470897984 -410.470897984 Force two-norm initial, final = 0.951797 0.951797 Force max component initial, final = 0.694364 0.694364 Final line search alpha, max atom move = 1.37345e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020028 | 0.020028 | 0.020028 | 0.0 | 83.29 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 4.46 Comm | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.00221 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 5930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5930 -410.41492 -410.41492 698.33569 1013.8869 -266.96453 1348.0848 -410.41492 0 5939 -410.42067 -410.42067 33.378292 39.641658 0.3988927 60.094325 -410.42067 0 Loop time of 0.03299 on 1 procs for 9 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.414923628 -410.420674768 -410.420674768 Force two-norm initial, final = 1.50993 0.118962 Force max component initial, final = 1.1554 0.0515027 Final line search alpha, max atom move = 7.43166e-07 3.82751e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024529 | 0.024529 | 0.024529 | 0.0 | 74.35 Neigh | 0.00436 | 0.00436 | 0.00436 | 0.0 | 13.22 Comm | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002908 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 5939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5939 -410.35049 -410.35049 316.52681 102.68342 -1.6185581 848.51558 -410.35049 0 5952 -410.35524 -410.35524 364.84973 299.45414 415.95173 379.14333 -410.35524 0 Loop time of 0.0304921 on 1 procs for 13 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.350486433 -410.355241831 -410.355241831 Force two-norm initial, final = 0.780603 0.550222 Force max component initial, final = 0.727582 0.356733 Final line search alpha, max atom move = 3.9279e-08 1.40121e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021543 | 0.021543 | 0.021543 | 0.0 | 70.65 Neigh | 0.0056508 | 0.0056508 | 0.0056508 | 0.0 | 18.53 Comm | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002119 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 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 : 5952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5952 -410.27366 -410.27366 630.02245 205.42029 421.67599 1262.9711 -410.27366 0 5972 -410.27948 -410.27948 38.095741 100.37683 -5.5767807 19.487172 -410.27948 0 Loop time of 0.0428741 on 1 procs for 20 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.273655011 -410.279484372 -410.279484372 Force two-norm initial, final = 1.19216 0.114025 Force max component initial, final = 1.08295 0.0861292 Final line search alpha, max atom move = 4.80621e-07 4.13955e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031927 | 0.031927 | 0.031927 | 0.0 | 74.47 Neigh | 0.0059874 | 0.0059874 | 0.0059874 | 0.0 | 13.97 Comm | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003419 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 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 : 5972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5972 -410.19255 -410.19255 281.21932 -107.69519 4.5348924 946.81826 -410.19255 0 5990 -410.1986 -410.1986 73.39505 322.57323 6.7398183 -109.1279 -410.1986 0 Loop time of 0.0377669 on 1 procs for 18 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.19255101 -410.198598248 -410.198598248 Force two-norm initial, final = 0.861842 0.306667 Force max component initial, final = 0.81224 0.276898 Final line search alpha, max atom move = 6.88737e-08 1.9071e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027098 | 0.027098 | 0.027098 | 0.0 | 71.75 Neigh | 0.0065289 | 0.0065289 | 0.0065289 | 0.0 | 17.29 Comm | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002749 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 5990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5990 -410.11219 -410.11219 323.12047 102.90673 23.538679 842.91602 -410.11219 0 6000 -410.11597 -410.11597 -402.62358 -597.36364 -604.75116 -5.7559305 -410.11597 0 6035 -410.12035 -410.12035 98.881157 24.802285 159.45514 112.38605 -410.12035 0 Loop time of 0.0697429 on 1 procs for 45 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.112192303 -410.120349446 -410.120349446 Force two-norm initial, final = 0.772337 0.177604 Force max component initial, final = 0.72326 0.136869 Final line search alpha, max atom move = 2.58238e-07 3.53447e-08 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047961 | 0.047961 | 0.047961 | 0.0 | 68.77 Neigh | 0.014195 | 0.014195 | 0.014195 | 0.0 | 20.35 Comm | 0.0026076 | 0.0026076 | 0.0026076 | 0.0 | 3.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.07 Other | | 0.004911 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 6035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6035 -410.04115 -410.04115 382.87474 -105.76753 183.89736 1070.4944 -410.04115 0 6100 -410.051 -410.051 -30.705983 -14.187874 -4.5701255 -73.35995 -410.051 0 6112 -410.05123 -410.05123 121.16902 164.52212 50.086716 148.89822 -410.05123 0 Loop time of 0.104683 on 1 procs for 77 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 = -410.041149227 -410.051228377 -410.051228377 Force two-norm initial, final = 0.978363 0.19676 Force max component initial, final = 0.918743 0.141282 Final line search alpha, max atom move = 2.00331e-07 2.83032e-08 Iterations, force evaluations = 77 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072035 | 0.072035 | 0.072035 | 0.0 | 68.81 Neigh | 0.021425 | 0.021425 | 0.021425 | 0.0 | 20.47 Comm | 0.0038533 | 0.0038533 | 0.0038533 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.08 Other | | 0.007268 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 6112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6112 -409.98771 -409.98771 420.43319 134.81161 85.135763 1041.3522 -409.98771 0 6119 -409.99016 -409.99016 106.74431 115.98858 129.41749 74.826845 -409.99016 0 Loop time of 0.0261679 on 1 procs for 7 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.987712268 -409.990164468 -409.990164468 Force two-norm initial, final = 0.932574 0.184205 Force max component initial, final = 0.894009 0.111153 Final line search alpha, max atom move = 3.71228e-07 4.1263e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018863 | 0.018863 | 0.018863 | 0.0 | 72.08 Neigh | 0.0044532 | 0.0044532 | 0.0044532 | 0.0 | 17.02 Comm | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.00188 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 12 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 : 6119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6119 -409.9394 -409.9394 375.57702 97.639705 168.336 860.75537 -409.9394 0 6132 -409.94338 -409.94338 25.332974 56.566725 49.318253 -29.886057 -409.94338 0 Loop time of 0.0382268 on 1 procs for 13 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.939401731 -409.943380222 -409.943380222 Force two-norm initial, final = 0.788422 0.102984 Force max component initial, final = 0.739185 0.0485972 Final line search alpha, max atom move = 7.14928e-07 3.47435e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025676 | 0.025676 | 0.025676 | 0.0 | 67.17 Neigh | 0.0083256 | 0.0083256 | 0.0083256 | 0.0 | 21.78 Comm | 0.001452 | 0.001452 | 0.001452 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002742 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 6132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6132 -409.90664 -409.90664 238.87943 19.859083 90.068593 606.71061 -409.90664 0 6146 -409.9097 -409.9097 64.644924 53.741221 51.469219 88.724332 -409.9097 0 Loop time of 0.0323701 on 1 procs for 14 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.906641523 -409.909701297 -409.909701297 Force two-norm initial, final = 0.567294 0.137859 Force max component initial, final = 0.521192 0.0762132 Final line search alpha, max atom move = 5.38217e-07 4.10192e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022664 | 0.022664 | 0.022664 | 0.0 | 70.02 Neigh | 0.0062671 | 0.0062671 | 0.0062671 | 0.0 | 19.36 Comm | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.00224 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 6146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6146 -409.88536 -409.88536 217.44694 6.2028932 87.840842 558.29708 -409.88536 0 6170 -409.88909 -409.88909 67.81563 63.475483 61.087795 78.883613 -409.88909 0 Loop time of 0.0543449 on 1 procs for 24 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.885364925 -409.88909429 -409.88909429 Force two-norm initial, final = 0.520695 0.131052 Force max component initial, final = 0.479693 0.0677727 Final line search alpha, max atom move = 5.62866e-07 3.8147e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034992 | 0.034992 | 0.034992 | 0.0 | 64.39 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 24.81 Comm | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.003711 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 29 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 : 6170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6170 -409.87554 -409.87554 158.53558 20.862958 86.989754 367.75403 -409.87554 0 6171 -409.87554 -409.87554 158.53558 20.862958 86.989754 367.75403 -409.87554 0 Loop time of 0.016326 on 1 procs for 1 steps with 116 atoms 122.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.875538428 -409.875538428 -409.875538428 Force two-norm initial, final = 0.350563 0.350563 Force max component initial, final = 0.316028 0.316028 Final line search alpha, max atom move = 6.03538e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013555 | 0.013555 | 0.013555 | 0.0 | 83.03 Neigh | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 6.09 Comm | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001277 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 6171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6171 -409.86964 -409.86964 201.00149 2.8740971 96.943251 503.18711 -409.86964 0 6172 -409.86964 -409.86964 201.00149 2.8740971 96.943251 503.18711 -409.86964 0 Loop time of 0.018189 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.869636723 -409.869636723 -409.869636723 Force two-norm initial, final = 0.468414 0.468414 Force max component initial, final = 0.432412 0.432412 Final line search alpha, max atom move = 4.41095e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015388 | 0.015388 | 0.015388 | 0.0 | 84.60 Neigh | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 4.05 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001507 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 6172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6172 -409.87055 -409.87055 198.49601 16.118355 89.90601 489.46368 -409.87055 0 6173 -409.87055 -409.87055 198.49601 16.118355 89.90601 489.46368 -409.87055 0 Loop time of 0.0187271 on 1 procs for 1 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.870553584 -409.870553584 -409.870553584 Force two-norm initial, final = 0.456238 0.456238 Force max component initial, final = 0.420619 0.420619 Final line search alpha, max atom move = 4.53462e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015722 | 0.015722 | 0.015722 | 0.0 | 83.95 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 4.06 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001652 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 6173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6173 -409.87818 -409.87818 151.10439 59.025946 66.269408 328.0178 -409.87818 0 6174 -409.87818 -409.87818 151.10439 59.025946 66.269408 328.0178 -409.87818 0 Loop time of 0.0201828 on 1 procs for 1 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.878175041 -409.878175041 -409.878175041 Force two-norm initial, final = 0.318552 0.318552 Force max component initial, final = 0.281881 0.281881 Final line search alpha, max atom move = 6.7665e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016648 | 0.016648 | 0.016648 | 0.0 | 82.48 Neigh | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 5.59 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001774 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 6174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6174 -409.89316 -409.89316 55.232642 122.3531 26.54275 16.802071 -409.89316 0 6175 -409.89316 -409.89316 55.232642 122.3531 26.54275 16.802071 -409.89316 0 Loop time of 0.016685 on 1 procs for 1 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.893164319 -409.893164319 -409.893164319 Force two-norm initial, final = 0.134832 0.134832 Force max component initial, final = 0.105144 0.105144 Final line search alpha, max atom move = 3.62808e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014699 | 0.014699 | 0.014699 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.001508 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6175 -409.91625 -409.91625 -90.942675 188.52451 -24.11599 -437.23654 -409.91625 0 6192 -409.91722 -409.91722 53.24733 6.1437987 126.83272 26.765473 -409.91722 0 Loop time of 0.0417471 on 1 procs for 17 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.916252896 -409.917218381 -409.917218381 Force two-norm initial, final = 0.423084 0.127911 Force max component initial, final = 0.375738 0.108988 Final line search alpha, max atom move = 7.00021e-07 7.62939e-08 Iterations, force evaluations = 17 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031235 | 0.031235 | 0.031235 | 0.0 | 74.82 Neigh | 0.0055356 | 0.0055356 | 0.0055356 | 0.0 | 13.26 Comm | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.00348 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 6192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6192 -409.94968 -409.94968 -148.79655 51.104266 69.969316 -567.46325 -409.94968 0 6200 -409.95104 -409.95104 -35.427854 88.944561 9.9381799 -205.1663 -409.95104 0 6210 -409.95151 -409.95151 49.981683 52.988759 18.427557 78.528733 -409.95151 0 Loop time of 0.038156 on 1 procs for 18 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.949676865 -409.951505636 -409.951505636 Force two-norm initial, final = 0.52092 0.0896281 Force max component initial, final = 0.48758 0.0674825 Final line search alpha, max atom move = 9.75277e-07 6.58142e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027716 | 0.027716 | 0.027716 | 0.0 | 72.64 Neigh | 0.0060544 | 0.0060544 | 0.0060544 | 0.0 | 15.87 Comm | 0.0014 | 0.0014 | 0.0014 | 0.0 | 3.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002941 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6210 -409.99497 -409.99497 -207.5415 63.452083 -37.15505 -648.92154 -409.99497 0 6236 -409.99771 -409.99771 37.090392 -4.9430507 70.681247 45.532981 -409.99771 0 Loop time of 0.0510049 on 1 procs for 26 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.994970177 -409.997708364 -409.997708364 Force two-norm initial, final = 0.588944 0.0822615 Force max component initial, final = 0.557454 0.0607043 Final line search alpha, max atom move = 1.22982e-06 7.46556e-08 Iterations, force evaluations = 26 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036681 | 0.036681 | 0.036681 | 0.0 | 71.92 Neigh | 0.0086298 | 0.0086298 | 0.0086298 | 0.0 | 16.92 Comm | 0.001838 | 0.001838 | 0.001838 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003808 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 6236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6236 -410.05286 -410.05286 -257.69502 0.030664828 20.686967 -793.80269 -410.05286 0 6265 -410.05609 -410.05609 37.518589 82.925797 54.133119 -24.503151 -410.05609 0 Loop time of 0.0597711 on 1 procs for 29 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 = -410.052863566 -410.056091002 -410.056091002 Force two-norm initial, final = 0.709326 0.0942743 Force max component initial, final = 0.681731 0.071194 Final line search alpha, max atom move = 1.06612e-06 7.5901e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036959 | 0.036959 | 0.036959 | 0.0 | 61.83 Neigh | 0.01633 | 0.01633 | 0.01633 | 0.0 | 27.32 Comm | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.08 Other | | 0.003958 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 6265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6265 -410.12021 -410.12021 -257.1756 142.82951 8.6548704 -923.01118 -410.12021 0 6294 -410.12476 -410.12476 12.845444 24.414555 27.737717 -13.615941 -410.12476 0 Loop time of 0.0585968 on 1 procs for 29 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.120207917 -410.124763603 -410.124763603 Force two-norm initial, final = 0.838837 0.0576071 Force max component initial, final = 0.792459 0.0238071 Final line search alpha, max atom move = 3.20467e-06 7.62939e-08 Iterations, force evaluations = 29 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040641 | 0.040641 | 0.040641 | 0.0 | 69.36 Neigh | 0.011638 | 0.011638 | 0.011638 | 0.0 | 19.86 Comm | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.07 Other | | 0.004109 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 6294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6294 -410.19391 -410.19391 -260.36398 159.52059 -11.142362 -929.47016 -410.19391 0 6300 -410.19742 -410.19742 -227.17294 -156.31997 -139.34766 -385.85119 -410.19742 0 6313 -410.19915 -410.19915 155.47538 176.42053 36.566102 253.43949 -410.19915 0 Loop time of 0.0408928 on 1 procs for 19 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.193909279 -410.199153318 -410.199153318 Force two-norm initial, final = 0.845327 0.275111 Force max component initial, final = 0.797778 0.217585 Final line search alpha, max atom move = 1.46158e-07 3.18018e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027654 | 0.027654 | 0.027654 | 0.0 | 67.63 Neigh | 0.0085838 | 0.0085838 | 0.0085838 | 0.0 | 20.99 Comm | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 3.94 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002969 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 6313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6313 -410.26782 -410.26782 -118.90372 305.17661 1.6935152 -663.58128 -410.26782 0 6328 -410.2732 -410.2732 51.658858 93.280994 59.257975 2.4376043 -410.2732 0 Loop time of 0.0307541 on 1 procs for 15 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.267816056 -410.273196249 -410.273196249 Force two-norm initial, final = 0.675266 0.150402 Force max component initial, final = 0.569343 0.0799973 Final line search alpha, max atom move = 4.76853e-07 3.8147e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022933 | 0.022933 | 0.022933 | 0.0 | 74.57 Neigh | 0.0044057 | 0.0044057 | 0.0044057 | 0.0 | 14.33 Comm | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002271 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 6328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6328 -410.33521 -410.33521 -245.92435 117.27121 29.372351 -884.4166 -410.33521 0 6368 -410.34806 -410.34806 114.8855 74.444471 12.464893 257.74712 -410.34806 0 Loop time of 0.071094 on 1 procs for 40 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.335207245 -410.348056556 -410.348056556 Force two-norm initial, final = 0.830358 0.23817 Force max component initial, final = 0.758675 0.221176 Final line search alpha, max atom move = 1.72473e-07 3.8147e-08 Iterations, force evaluations = 40 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047738 | 0.047738 | 0.047738 | 0.0 | 67.15 Neigh | 0.015096 | 0.015096 | 0.015096 | 0.0 | 21.23 Comm | 0.0027966 | 0.0027966 | 0.0027966 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.07 Other | | 0.005412 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6368 -410.40576 -410.40576 -226.62475 -50.813799 -2.5008621 -626.5596 -410.40576 0 6400 -410.41132 -410.41132 129.09591 161.7046 75.920475 149.66266 -410.41132 0 6401 -410.41132 -410.41132 129.09591 161.7046 75.920475 149.66266 -410.41132 0 Loop time of 0.066426 on 1 procs for 33 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.405758637 -410.411316757 -410.411316757 Force two-norm initial, final = 0.596631 0.209281 Force max component initial, final = 0.537272 0.138608 Final line search alpha, max atom move = 1.49798e-07 2.07632e-08 Iterations, force evaluations = 33 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042508 | 0.042508 | 0.042508 | 0.0 | 63.99 Neigh | 0.016318 | 0.016318 | 0.016318 | 0.0 | 24.57 Comm | 0.002665 | 0.002665 | 0.002665 | 0.0 | 4.01 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.09 Other | | 0.004857 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 6401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6401 -410.45712 -410.45712 -219.58522 -102.28629 83.934026 -640.40341 -410.45712 0 6417 -410.46021 -410.46021 101.83658 131.69724 4.3551564 169.45733 -410.46021 0 Loop time of 0.039993 on 1 procs for 16 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457124091 -410.460208669 -410.460208669 Force two-norm initial, final = 0.598722 0.208906 Force max component initial, final = 0.548962 0.145286 Final line search alpha, max atom move = 2.62565e-07 3.8147e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026705 | 0.026705 | 0.026705 | 0.0 | 66.77 Neigh | 0.0087261 | 0.0087261 | 0.0087261 | 0.0 | 21.82 Comm | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002933 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 6417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6417 -410.48831 -410.48831 -193.53733 -202.44805 54.812292 -432.97624 -410.48831 0 6424 -410.49064 -410.49064 134.82603 188.00925 109.93412 106.53472 -410.49064 0 Loop time of 0.0241129 on 1 procs for 7 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488305374 -410.490643608 -410.490643608 Force two-norm initial, final = 0.465849 0.235701 Force max component initial, final = 0.371052 0.161099 Final line search alpha, max atom move = 2.1149e-07 3.40708e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018428 | 0.018428 | 0.018428 | 0.0 | 76.42 Neigh | 0.0028758 | 0.0028758 | 0.0028758 | 0.0 | 11.93 Comm | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.00192 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 6424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6424 -410.49915 -410.49915 -61.981273 -149.51809 217.47599 -253.90172 -410.49915 0 6428 -410.49924 -410.49924 34.500497 14.604514 24.585196 64.311781 -410.49924 0 Loop time of 0.0252202 on 1 procs for 4 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.499148876 -410.499237367 -410.499237367 Force two-norm initial, final = 0.346814 0.159215 Force max component initial, final = 0.217533 0.0551053 Final line search alpha, max atom move = 3.46128e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019076 | 0.019076 | 0.019076 | 0.0 | 75.64 Neigh | 0.0031512 | 0.0031512 | 0.0031512 | 0.0 | 12.49 Comm | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002066 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 6428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6428 -410.48795 -410.48795 -43.067021 -278.15603 178.36497 -29.410005 -410.48795 0 6491 -410.49541 -410.49541 41.716225 56.650154 66.44945 2.0490705 -410.49541 0 Loop time of 0.130556 on 1 procs for 63 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 = -410.48795306 -410.495412039 -410.495412039 Force two-norm initial, final = 0.323972 0.106961 Force max component initial, final = 0.238296 0.0569111 Final line search alpha, max atom move = 0.0219641 0.00125 Iterations, force evaluations = 63 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10162 | 0.10162 | 0.10162 | 0.0 | 77.83 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 9.04 Comm | 0.0045996 | 0.0045996 | 0.0045996 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.10 Other | | 0.0124 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 6491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6491 -410.46718 -410.46718 72.306711 -202.40717 257.484 161.8433 -410.46718 0 6500 -410.46772 -410.46772 47.229793 62.275948 51.797077 27.616354 -410.46772 0 6501 -410.46772 -410.46772 47.229793 62.275948 51.797077 27.616354 -410.46772 0 Loop time of 0.030108 on 1 procs for 10 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467176705 -410.467723166 -410.467723166 Force two-norm initial, final = 0.327411 0.103994 Force max component initial, final = 0.22056 0.0533586 Final line search alpha, max atom move = 6.93756e-07 3.70179e-08 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023386 | 0.023386 | 0.023386 | 0.0 | 77.68 Neigh | 0.0031097 | 0.0031097 | 0.0031097 | 0.0 | 10.33 Comm | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 3.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002514 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 6501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6501 -410.43572 -410.43572 347.11955 205.01403 178.80462 657.54001 -410.43572 0 6515 -410.4373 -410.4373 14.97071 24.809178 29.644679 -9.541728 -410.4373 0 Loop time of 0.045433 on 1 procs for 14 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.435716503 -410.437298602 -410.437298602 Force two-norm initial, final = 0.6266 0.0666925 Force max component initial, final = 0.563259 0.0254016 Final line search alpha, max atom move = 1.50175e-06 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028007 | 0.028007 | 0.028007 | 0.0 | 61.65 Neigh | 0.012196 | 0.012196 | 0.012196 | 0.0 | 26.84 Comm | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 4.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003289 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 24 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 : 6515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6515 -410.39133 -410.39133 147.92879 -163.18402 188.50843 418.46195 -410.39133 0 6524 -410.39255 -410.39255 26.114575 50.112222 55.290521 -27.059019 -410.39255 0 Loop time of 0.024241 on 1 procs for 9 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.391328777 -410.392550828 -410.392550828 Force two-norm initial, final = 0.448749 0.101377 Force max component initial, final = 0.358553 0.0473768 Final line search alpha, max atom move = 7.71262e-07 3.65399e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019299 | 0.019299 | 0.019299 | 0.0 | 79.61 Neigh | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 9.30 Comm | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001897 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 6524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6524 -410.34342 -410.34342 234.66215 -47.534404 193.91046 557.61038 -410.34342 0 6535 -410.34524 -410.34524 64.305326 45.567925 15.474742 131.87331 -410.34524 0 Loop time of 0.029438 on 1 procs for 11 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.343421347 -410.345240422 -410.345240422 Force two-norm initial, final = 0.534109 0.159701 Force max component initial, final = 0.477832 0.113 Final line search alpha, max atom move = 3.37585e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021506 | 0.021506 | 0.021506 | 0.0 | 73.06 Neigh | 0.0044911 | 0.0044911 | 0.0044911 | 0.0 | 15.26 Comm | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002327 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 6535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6535 -410.29958 -410.29958 316.52862 19.364324 127.15095 803.07058 -410.29958 0 6551 -410.30247 -410.30247 100.47117 28.322986 145.27198 127.81855 -410.30247 0 Loop time of 0.046983 on 1 procs for 16 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.299578109 -410.302474558 -410.302474558 Force two-norm initial, final = 0.713826 0.189546 Force max component initial, final = 0.688286 0.124547 Final line search alpha, max atom move = 2.95776e-07 3.68379e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03024 | 0.03024 | 0.03024 | 0.0 | 64.36 Neigh | 0.011378 | 0.011378 | 0.011378 | 0.0 | 24.22 Comm | 0.001924 | 0.001924 | 0.001924 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003401 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 6551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6551 -410.26286 -410.26286 368.97538 42.7357 234.17309 830.01735 -410.26286 0 6567 -410.26605 -410.26605 12.848334 28.133776 41.522001 -31.110774 -410.26605 0 Loop time of 0.0489409 on 1 procs for 16 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.262858355 -410.266052726 -410.266052726 Force two-norm initial, final = 0.779588 0.0957334 Force max component initial, final = 0.711519 0.0356055 Final line search alpha, max atom move = 7.37498e-07 2.6259e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034448 | 0.034448 | 0.034448 | 0.0 | 70.39 Neigh | 0.0085475 | 0.0085475 | 0.0085475 | 0.0 | 17.47 Comm | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.10 Other | | 0.004065 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 6567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6567 -410.23488 -410.23488 273.66333 72.697035 109.20583 639.08714 -410.23488 0 6570 -410.23501 -410.23501 150.73978 199.79609 194.77242 57.650832 -410.23501 0 Loop time of 0.025389 on 1 procs for 3 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.234875178 -410.235007546 -410.235007546 Force two-norm initial, final = 0.601364 0.326299 Force max component initial, final = 0.54801 0.171363 Final line search alpha, max atom move = 1.06288e-07 1.82138e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018894 | 0.018894 | 0.018894 | 0.0 | 74.42 Neigh | 0.003408 | 0.003408 | 0.003408 | 0.0 | 13.42 Comm | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.12 Other | | 0.0021 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 6570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6570 -410.21074 -410.21074 387.67172 258.31473 249.13622 655.56421 -410.21074 0 6582 -410.21788 -410.21788 62.549002 66.424932 52.088562 69.133512 -410.21788 0 Loop time of 0.032424 on 1 procs for 12 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.210739333 -410.217880587 -410.217880587 Force two-norm initial, final = 0.729608 0.16114 Force max component initial, final = 0.562193 0.0592897 Final line search alpha, max atom move = 3.217e-07 1.90735e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022917 | 0.022917 | 0.022917 | 0.0 | 70.68 Neigh | 0.0058012 | 0.0058012 | 0.0058012 | 0.0 | 17.89 Comm | 0.001235 | 0.001235 | 0.001235 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002444 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16615 ave 16615 max 16615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16615 Ave neighs/atom = 143.233 Neighbor list builds = 13 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 : 6582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6582 -410.20548 -410.20548 232.71404 129.7944 82.534319 485.81339 -410.20548 0 6583 -410.20548 -410.20548 232.71404 129.7944 82.534319 485.81339 -410.20548 0 Loop time of 0.0199471 on 1 procs for 1 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.20548252 -410.20548252 -410.20548252 Force two-norm initial, final = 0.481545 0.481545 Force max component initial, final = 0.416737 0.416737 Final line search alpha, max atom move = 4.57686e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016267 | 0.016267 | 0.016267 | 0.0 | 81.55 Neigh | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 6.14 Comm | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.07 Other | | 0.001817 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 6583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6583 -410.20285 -410.20285 325.39878 170.55641 98.994596 706.64532 -410.20285 0 6600 -410.20807 -410.20807 137.22996 192.98086 119.56148 99.147544 -410.20807 0 6601 -410.20807 -410.20807 137.22996 192.98086 119.56148 99.147544 -410.20807 0 Loop time of 0.0519071 on 1 procs for 18 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 = -410.202848555 -410.20806907 -410.20806907 Force two-norm initial, final = 0.671517 0.23836 Force max component initial, final = 0.60617 0.165571 Final line search alpha, max atom move = 1.07088e-07 1.77307e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037013 | 0.037013 | 0.037013 | 0.0 | 71.31 Neigh | 0.0089068 | 0.0089068 | 0.0089068 | 0.0 | 17.16 Comm | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 3.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.004092 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 6601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6601 -410.21543 -410.21543 131.63843 199.2905 122.45733 73.167447 -410.21543 0 6602 -410.21543 -410.21543 131.63843 199.2905 122.45733 73.167447 -410.21543 0 Loop time of 0.0168221 on 1 procs for 1 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.215434391 -410.215434391 -410.215434391 Force two-norm initial, final = 0.242347 0.242347 Force max component initial, final = 0.170985 0.170985 Final line search alpha, max atom move = 1.11551e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014862 | 0.014862 | 0.014862 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.14 Other | | 0.001461 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6602 -410.23084 -410.23084 47.501181 176.58558 116.034 -150.11604 -410.23084 0 6614 -410.23235 -410.23235 174.71042 150.95843 133.03139 240.14143 -410.23235 0 Loop time of 0.040308 on 1 procs for 12 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 = -410.23083544 -410.232349771 -410.232349771 Force two-norm initial, final = 0.279116 0.284034 Force max component initial, final = 0.151505 0.206052 Final line search alpha, max atom move = 1.58015e-07 3.25593e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026906 | 0.026906 | 0.026906 | 0.0 | 66.75 Neigh | 0.0089178 | 0.0089178 | 0.0089178 | 0.0 | 22.12 Comm | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.002936 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 20 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 : 6614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6614 -410.25492 -410.25492 34.573658 122.92937 114.42066 -133.62906 -410.25492 0 6622 -410.25585 -410.25585 33.124774 28.844175 29.088927 41.44122 -410.25585 0 Loop time of 0.027081 on 1 procs for 8 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.254915911 -410.255850628 -410.255850628 Force two-norm initial, final = 0.246702 0.0682244 Force max component initial, final = 0.114636 0.0355541 Final line search alpha, max atom move = 1.61116e-06 5.72835e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01863 | 0.01863 | 0.01863 | 0.0 | 68.79 Neigh | 0.0054834 | 0.0054834 | 0.0054834 | 0.0 | 20.25 Comm | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001917 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 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 : 6622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6622 -410.2847 -410.2847 -139.61161 15.65944 -6.1289622 -428.36531 -410.2847 0 6631 -410.28594 -410.28594 43.060789 45.991886 44.283688 38.906792 -410.28594 0 Loop time of 0.0271208 on 1 procs for 9 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.28470446 -410.285935388 -410.285935388 Force two-norm initial, final = 0.39766 0.0871727 Force max component initial, final = 0.367473 0.0394474 Final line search alpha, max atom move = 1.28502e-06 5.06906e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018867 | 0.018867 | 0.018867 | 0.0 | 69.56 Neigh | 0.0054648 | 0.0054648 | 0.0054648 | 0.0 | 20.15 Comm | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.00174 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6631 -410.3209 -410.3209 -149.16926 49.271029 -14.97087 -481.80795 -410.3209 0 6640 -410.3224 -410.3224 56.683012 84.679819 83.207053 2.1621632 -410.3224 0 Loop time of 0.036175 on 1 procs for 9 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.320898899 -410.322397394 -410.322397394 Force two-norm initial, final = 0.442148 0.12261 Force max component initial, final = 0.413255 0.0726173 Final line search alpha, max atom move = 5.9767e-07 4.34012e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023885 | 0.023885 | 0.023885 | 0.0 | 66.03 Neigh | 0.0082564 | 0.0082564 | 0.0082564 | 0.0 | 22.82 Comm | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002621 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 6640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6640 -410.36252 -410.36252 -144.24467 103.2543 -2.4833472 -533.50497 -410.36252 0 6652 -410.36457 -410.36457 63.934396 -34.329129 153.81069 72.32163 -410.36457 0 Loop time of 0.0281579 on 1 procs for 12 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.362515477 -410.364565145 -410.364565145 Force two-norm initial, final = 0.490099 0.15772 Force max component initial, final = 0.457519 0.131889 Final line search alpha, max atom move = 2.85388e-07 3.76395e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0206 | 0.0206 | 0.0206 | 0.0 | 73.16 Neigh | 0.0045719 | 0.0045719 | 0.0045719 | 0.0 | 16.24 Comm | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.001945 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 6652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -410.40701 -410.40701 -121.97384 21.845279 42.708086 -430.47489 -410.40701 0 6661 -410.40863 -410.40863 30.066915 69.845735 50.875504 -30.520494 -410.40863 0 Loop time of 0.032367 on 1 procs for 9 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.40700869 -410.408628267 -410.408628267 Force two-norm initial, final = 0.413427 0.10925 Force max component initial, final = 0.369104 0.0598808 Final line search alpha, max atom move = 6.2183e-07 3.72357e-08 Iterations, force evaluations = 9 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023546 | 0.023546 | 0.023546 | 0.0 | 72.75 Neigh | 0.0053039 | 0.0053039 | 0.0053039 | 0.0 | 16.39 Comm | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002358 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 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 : 6661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6661 -410.44857 -410.44857 -111.4209 191.91925 -79.167757 -447.01419 -410.44857 0 6687 -410.45118 -410.45118 233.3316 177.8423 87.331126 434.82137 -410.45118 0 Loop time of 0.0514379 on 1 procs for 26 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.448567699 -410.451183608 -410.451183608 Force two-norm initial, final = 0.44638 0.410718 Force max component initial, final = 0.383239 0.372842 Final line search alpha, max atom move = 5.19573e-08 1.93719e-08 Iterations, force evaluations = 26 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038563 | 0.038563 | 0.038563 | 0.0 | 74.97 Neigh | 0.0072908 | 0.0072908 | 0.0072908 | 0.0 | 14.17 Comm | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003837 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 6687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6687 -410.48266 -410.48266 151.17416 362.70389 -54.625785 145.44437 -410.48266 0 6688 -410.48266 -410.48266 151.17416 362.70389 -54.625785 145.44437 -410.48266 0 Loop time of 0.016485 on 1 procs for 1 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.48266267 -410.48266267 -410.48266267 Force two-norm initial, final = 0.348706 0.348706 Force max component initial, final = 0.31088 0.31088 Final line search alpha, max atom move = 6.13533e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014647 | 0.014647 | 0.014647 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001376 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6688 -410.49831 -410.49831 139.58922 565.60865 -182.34701 35.506015 -410.49831 0 6691 -410.49839 -410.49839 86.627186 148.82572 27.228197 83.82764 -410.49839 0 Loop time of 0.02018 on 1 procs for 3 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.498310794 -410.49839167 -410.49839167 Force two-norm initial, final = 0.521628 0.183066 Force max component initial, final = 0.484793 0.127526 Final line search alpha, max atom move = 2.39646e-07 3.05611e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017879 | 0.017879 | 0.017879 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.00169 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6691 -410.49489 -410.49489 164.14695 370.02207 -64.05042 186.46919 -410.49489 0 6692 -410.49489 -410.49489 164.14695 370.02207 -64.05042 186.46919 -410.49489 0 Loop time of 0.0157239 on 1 procs for 1 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.494889976 -410.494889976 -410.494889976 Force two-norm initial, final = 0.366442 0.366442 Force max component initial, final = 0.317164 0.317164 Final line search alpha, max atom move = 6.01376e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013993 | 0.013993 | 0.013993 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000422 | 0.000422 | 0.000422 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.00129 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6692 -410.47035 -410.47035 333.43436 595.1559 -109.83097 514.97815 -410.47035 0 6693 -410.47035 -410.47035 333.43436 595.1559 -109.83097 514.97815 -410.47035 0 Loop time of 0.0205371 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470349945 -410.470349945 -410.470349945 Force two-norm initial, final = 0.683133 0.683133 Force max component initial, final = 0.510137 0.510137 Final line search alpha, max atom move = 1.86945e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017471 | 0.017471 | 0.017471 | 0.0 | 85.07 Neigh | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 3.76 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001674 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 6693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6693 -410.42445 -410.42445 566.38564 767.88985 -122.48641 1053.7535 -410.42445 0 6700 -410.42626 -410.42626 -115.9448 -54.142633 -34.161873 -259.5299 -410.42626 0 6703 -410.42632 -410.42632 45.361146 71.714558 81.979439 -17.610558 -410.42632 0 Loop time of 0.039144 on 1 procs for 10 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.424452537 -410.426320981 -410.426320981 Force two-norm initial, final = 1.14227 0.116573 Force max component initial, final = 0.903224 0.070324 Final line search alpha, max atom move = 5.42446e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027665 | 0.027665 | 0.027665 | 0.0 | 70.68 Neigh | 0.0067189 | 0.0067189 | 0.0067189 | 0.0 | 17.16 Comm | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 3.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.003261 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6703 -410.36392 -410.36392 296.43219 126.14423 88.802072 674.35026 -410.36392 0 6721 -410.36733 -410.36733 42.34766 83.181982 13.471741 30.389258 -410.36733 0 Loop time of 0.043299 on 1 procs for 18 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.363920283 -410.367333477 -410.367333477 Force two-norm initial, final = 0.634094 0.090941 Force max component initial, final = 0.578243 0.0713485 Final line search alpha, max atom move = 9.20501e-07 6.56764e-08 Iterations, force evaluations = 18 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029699 | 0.029699 | 0.029699 | 0.0 | 68.59 Neigh | 0.0085878 | 0.0085878 | 0.0085878 | 0.0 | 19.83 Comm | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.003346 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 6721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6721 -410.29342 -410.29342 276.09023 -9.8789688 21.862204 816.28746 -410.29342 0 6728 -410.29586 -410.29586 85.172465 171.01503 60.473442 24.02892 -410.29586 0 Loop time of 0.0252709 on 1 procs for 7 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.293422739 -410.295857475 -410.295857475 Force two-norm initial, final = 0.735272 0.200829 Force max component initial, final = 0.70009 0.14673 Final line search alpha, max atom move = 2.5998e-07 3.8147e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019813 | 0.019813 | 0.019813 | 0.0 | 78.40 Neigh | 0.0025926 | 0.0025926 | 0.0025926 | 0.0 | 10.26 Comm | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002016 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 6728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6728 -410.21462 -410.21462 296.29141 -35.386849 63.520655 860.74041 -410.21462 0 6739 -410.21808 -410.21808 116.16361 73.923775 85.517119 189.04993 -410.21808 0 Loop time of 0.030587 on 1 procs for 11 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.214622803 -410.218082573 -410.218082573 Force two-norm initial, final = 0.770932 0.230028 Force max component initial, final = 0.738347 0.162141 Final line search alpha, max atom move = 2.35271e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021272 | 0.021272 | 0.021272 | 0.0 | 69.55 Neigh | 0.0061331 | 0.0061331 | 0.0061331 | 0.0 | 20.05 Comm | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002056 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 6739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6739 -410.13481 -410.13481 330.98779 -149.71704 83.758051 1058.9224 -410.13481 0 6764 -410.14144 -410.14144 4.7099629 -135.21265 83.195178 66.147357 -410.14144 0 Loop time of 0.0509391 on 1 procs for 25 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.134809795 -410.141442577 -410.141442577 Force two-norm initial, final = 0.945897 0.189757 Force max component initial, final = 0.908512 0.11606 Final line search alpha, max atom move = 3.28682e-07 3.8147e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03577 | 0.03577 | 0.03577 | 0.0 | 70.22 Neigh | 0.0093839 | 0.0093839 | 0.0093839 | 0.0 | 18.42 Comm | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003885 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 6764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6764 -410.06573 -410.06573 255.17553 -265.55094 84.962519 946.11501 -410.06573 0 6787 -410.07027 -410.07027 91.33622 111.59986 104.06342 58.345385 -410.07027 0 Loop time of 0.0456049 on 1 procs for 23 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.065734953 -410.070270404 -410.070270404 Force two-norm initial, final = 0.882222 0.148075 Force max component initial, final = 0.811996 0.095828 Final line search alpha, max atom move = 3.98078e-07 3.8147e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03064 | 0.03064 | 0.03064 | 0.0 | 67.19 Neigh | 0.010015 | 0.010015 | 0.010015 | 0.0 | 21.96 Comm | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003054 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 6787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6787 -410.00378 -410.00378 360.86085 58.788212 115.11318 908.68115 -410.00378 0 6800 -410.00729 -410.00729 -82.427352 -94.903501 -95.956787 -56.421767 -410.00729 0 6827 -410.01132 -410.01132 20.939118 5.1957037 45.471558 12.150094 -410.01132 0 Loop time of 0.067075 on 1 procs for 40 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.003779892 -410.011321091 -410.011321091 Force two-norm initial, final = 0.821526 0.0617193 Force max component initial, final = 0.780011 0.0390487 Final line search alpha, max atom move = 1.95381e-06 7.62939e-08 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046875 | 0.046875 | 0.046875 | 0.0 | 69.88 Neigh | 0.012681 | 0.012681 | 0.012681 | 0.0 | 18.90 Comm | 0.0024865 | 0.0024865 | 0.0024865 | 0.0 | 3.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004961 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 6827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6827 -409.96074 -409.96074 274.18595 -15.900227 75.301579 763.15651 -409.96074 0 6850 -409.96358 -409.96358 36.977537 80.341115 -24.662688 55.254184 -409.96358 0 Loop time of 0.0601902 on 1 procs for 23 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 = -409.960742928 -409.963577503 -409.963577503 Force two-norm initial, final = 0.684639 0.0972606 Force max component initial, final = 0.65533 0.0690163 Final line search alpha, max atom move = 1.0437e-06 7.20324e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036121 | 0.036121 | 0.036121 | 0.0 | 60.01 Neigh | 0.017043 | 0.017043 | 0.017043 | 0.0 | 28.32 Comm | 0.0029359 | 0.0029359 | 0.0029359 | 0.0 | 4.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.07 Other | | 0.004045 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 30 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 : 6850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6850 -409.92695 -409.92695 249.71257 52.866419 18.775187 677.4961 -409.92695 0 6869 -409.92918 -409.92918 40.226267 20.829364 35.399756 64.449682 -409.92918 0 Loop time of 0.0421419 on 1 procs for 19 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.926948243 -409.929180267 -409.929180267 Force two-norm initial, final = 0.601669 0.0839661 Force max component initial, final = 0.581922 0.0553522 Final line search alpha, max atom move = 1.09484e-06 6.06019e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028745 | 0.028745 | 0.028745 | 0.0 | 68.21 Neigh | 0.0086567 | 0.0086567 | 0.0086567 | 0.0 | 20.54 Comm | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.003111 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 6869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6869 -409.90489 -409.90489 204.81129 -5.632167 82.114735 537.95131 -409.90489 0 6900 -409.90856 -409.90856 -269.81814 -151.3666 -224.82076 -433.26706 -409.90856 0 6913 -409.90928 -409.90928 112.4763 213.62016 46.761759 77.046982 -409.90928 0 Loop time of 0.077359 on 1 procs for 44 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.904886586 -409.909284017 -409.909284017 Force two-norm initial, final = 0.489454 0.203197 Force max component initial, final = 0.462162 0.183578 Final line search alpha, max atom move = 2.07797e-07 3.8147e-08 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050967 | 0.050967 | 0.050967 | 0.0 | 65.88 Neigh | 0.018003 | 0.018003 | 0.018003 | 0.0 | 23.27 Comm | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 3.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.0053 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 6913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -409.89607 -409.89607 217.91106 194.85876 84.058636 374.81579 -409.89607 0 6921 -409.89661 -409.89661 65.667977 4.6296362 25.089574 167.28472 -409.89661 0 Loop time of 0.02599 on 1 procs for 8 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.896074288 -409.896612746 -409.896612746 Force two-norm initial, final = 0.381898 0.164548 Force max component initial, final = 0.322049 0.143748 Final line search alpha, max atom move = 2.65373e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019047 | 0.019047 | 0.019047 | 0.0 | 73.29 Neigh | 0.004142 | 0.004142 | 0.004142 | 0.0 | 15.94 Comm | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001876 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 6921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6921 -409.89154 -409.89154 112.09813 -1.3061008 42.199259 295.40124 -409.89154 0 6962 -409.89354 -409.89354 -30.022599 -33.608171 -21.927306 -34.532321 -409.89354 0 Loop time of 0.0647159 on 1 procs for 41 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.891543544 -409.893536933 -409.893536933 Force two-norm initial, final = 0.264509 0.051438 Force max component initial, final = 0.253853 0.029674 Final line search alpha, max atom move = 3.13749e-06 9.3102e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042284 | 0.042284 | 0.042284 | 0.0 | 65.34 Neigh | 0.015732 | 0.015732 | 0.015732 | 0.0 | 24.31 Comm | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.004108 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 6962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6962 -409.89477 -409.89477 -36.155583 -21.276239 -28.180452 -59.010057 -409.89477 0 6969 -409.89489 -409.89489 28.958143 24.775062 44.912193 17.187173 -409.89489 0 Loop time of 0.0278349 on 1 procs for 7 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.894766612 -409.894894661 -409.894894661 Force two-norm initial, final = 0.0637424 0.0661157 Force max component initial, final = 0.0507158 0.0385985 Final line search alpha, max atom move = 1.7508e-06 6.75782e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022603 | 0.022603 | 0.022603 | 0.0 | 81.20 Neigh | 0.001893 | 0.001893 | 0.001893 | 0.0 | 6.80 Comm | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002456 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 6969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6969 -409.90219 -409.90219 -27.717425 56.384524 15.050815 -154.58762 -409.90219 0 6971 -409.90222 -409.90222 38.785963 51.962002 38.501985 25.893902 -409.90222 0 Loop time of 0.017303 on 1 procs for 2 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.902191099 -409.902215811 -409.902215811 Force two-norm initial, final = 0.149456 0.0755741 Force max component initial, final = 0.132852 0.0446522 Final line search alpha, max atom move = 1.4349e-06 6.40716e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014553 | 0.014553 | 0.014553 | 0.0 | 84.11 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 4.21 Comm | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001489 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 6971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6971 -409.91637 -409.91637 -67.6514 97.020276 -10.976787 -288.99769 -409.91637 0 6980 -409.91688 -409.91688 9.1569429 37.932634 -20.383952 9.9221465 -409.91688 0 Loop time of 0.026618 on 1 procs for 9 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.916368315 -409.916882244 -409.916882244 Force two-norm initial, final = 0.280515 0.0597872 Force max component initial, final = 0.248351 0.0325929 Final line search alpha, max atom move = 2.34082e-06 7.62939e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019621 | 0.019621 | 0.019621 | 0.0 | 73.71 Neigh | 0.0041668 | 0.0041668 | 0.0041668 | 0.0 | 15.65 Comm | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001889 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 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 : 6980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6980 -409.93959 -409.93959 -148.10008 84.955658 -81.284517 -447.97139 -409.93959 0 6999 -409.94115 -409.94115 94.779452 160.87228 53.764745 69.701333 -409.94115 0 Loop time of 0.048162 on 1 procs for 19 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 = -409.939585624 -409.941145092 -409.941145092 Force two-norm initial, final = 0.416686 0.159777 Force max component initial, final = 0.384933 0.138198 Final line search alpha, max atom move = 4.26096e-07 5.88858e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031864 | 0.031864 | 0.031864 | 0.0 | 66.16 Neigh | 0.010772 | 0.010772 | 0.010772 | 0.0 | 22.37 Comm | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003633 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 6999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6999 -409.97448 -409.97448 -112.00269 194.74879 -5.4093432 -525.34751 -409.97448 0 7000 -409.97464 -409.97464 143.10573 208.67551 138.749 81.892684 -409.97464 0 7012 -409.97604 -409.97604 91.021714 47.086963 138.08552 87.892656 -409.97604 0 Loop time of 0.035008 on 1 procs for 13 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.974480495 -409.976044051 -409.976044051 Force two-norm initial, final = 0.502165 0.159429 Force max component initial, final = 0.451313 0.11861 Final line search alpha, max atom move = 2.5628e-07 3.03973e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025043 | 0.025043 | 0.025043 | 0.0 | 71.53 Neigh | 0.0058973 | 0.0058973 | 0.0058973 | 0.0 | 16.85 Comm | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002754 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 7012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7012 -410.01966 -410.01966 -156.20013 56.060982 89.055564 -613.71695 -410.01966 0 7056 -410.02394 -410.02394 77.275227 46.077797 26.249853 159.49803 -410.02394 0 Loop time of 0.0993128 on 1 procs for 44 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 = -410.019661841 -410.023939258 -410.023939258 Force two-norm initial, final = 0.577224 0.149127 Force max component initial, final = 0.527124 0.137013 Final line search alpha, max atom move = 5.56836e-07 7.62939e-08 Iterations, force evaluations = 44 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066244 | 0.066244 | 0.066244 | 0.0 | 66.70 Neigh | 0.021756 | 0.021756 | 0.021756 | 0.0 | 21.91 Comm | 0.0038247 | 0.0038247 | 0.0038247 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.09 Other | | 0.007396 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7056 -410.07993 -410.07993 -193.70638 61.976298 -4.1760526 -638.91939 -410.07993 0 7069 -410.08251 -410.08251 99.270236 113.70165 56.909025 127.20003 -410.08251 0 Loop time of 0.047281 on 1 procs for 13 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.079929251 -410.082511802 -410.082511802 Force two-norm initial, final = 0.588328 0.171743 Force max component initial, final = 0.548618 0.109234 Final line search alpha, max atom move = 2.91677e-07 3.18611e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031584 | 0.031584 | 0.031584 | 0.0 | 66.80 Neigh | 0.010299 | 0.010299 | 0.010299 | 0.0 | 21.78 Comm | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003601 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 7069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7069 -410.14524 -410.14524 -161.5903 182.15001 35.772233 -702.69314 -410.14524 0 7100 -410.15142 -410.15142 93.069911 81.006102 128.88866 69.314973 -410.15142 0 7107 -410.15209 -410.15209 76.067869 80.05152 126.82304 21.329046 -410.15209 0 Loop time of 0.0730729 on 1 procs for 38 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.145244017 -410.152091243 -410.152091243 Force two-norm initial, final = 0.676553 0.142433 Force max component initial, final = 0.603215 0.108844 Final line search alpha, max atom move = 3.07645e-07 3.34854e-08 Iterations, force evaluations = 38 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048878 | 0.048878 | 0.048878 | 0.0 | 66.89 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 21.81 Comm | 0.0027304 | 0.0027304 | 0.0027304 | 0.0 | 3.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.11 Other | | 0.005431 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7107 -410.22072 -410.22072 -164.89038 229.53071 111.54764 -835.74949 -410.22072 0 7128 -410.22506 -410.22506 52.746411 70.955835 119.81067 -32.52727 -410.22506 0 Loop time of 0.040709 on 1 procs for 21 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.220721831 -410.225063404 -410.225063404 Force two-norm initial, final = 0.779154 0.148596 Force max component initial, final = 0.717236 0.102797 Final line search alpha, max atom move = 4.61839e-07 4.74757e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026931 | 0.026931 | 0.026931 | 0.0 | 66.15 Neigh | 0.0093787 | 0.0093787 | 0.0093787 | 0.0 | 23.04 Comm | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.00279 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7128 -410.29235 -410.29235 -195.01294 206.0892 102.39594 -893.52395 -410.29235 0 7137 -410.29511 -410.29511 66.699746 199.87292 4.9296407 -4.7033223 -410.29511 0 Loop time of 0.0290051 on 1 procs for 9 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.292351698 -410.295105702 -410.295105702 Force two-norm initial, final = 0.826999 0.19254 Force max component initial, final = 0.766638 0.171429 Final line search alpha, max atom move = 2.22945e-07 3.82193e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022027 | 0.022027 | 0.022027 | 0.0 | 75.94 Neigh | 0.0035632 | 0.0035632 | 0.0035632 | 0.0 | 12.28 Comm | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.002393 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7137 -410.35369 -410.35369 -206.78144 220.84987 -19.260582 -821.93363 -410.35369 0 7158 -410.36093 -410.36093 59.817982 211.67843 -100.07322 67.848736 -410.36093 0 Loop time of 0.0551231 on 1 procs for 21 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.353692812 -410.360925789 -410.360925789 Force two-norm initial, final = 0.766958 0.223128 Force max component initial, final = 0.705048 0.181496 Final line search alpha, max atom move = 2.10181e-07 3.8147e-08 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040358 | 0.040358 | 0.040358 | 0.0 | 73.21 Neigh | 0.0079906 | 0.0079906 | 0.0079906 | 0.0 | 14.50 Comm | 0.0019712 | 0.0019712 | 0.0019712 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.004752 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7158 -410.41125 -410.41125 -246.80764 88.747925 -119.03619 -710.13464 -410.41125 0 7161 -410.41139 -410.41139 47.103702 97.194957 42.997083 1.1190651 -410.41139 0 Loop time of 0.021014 on 1 procs for 3 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.41124772 -410.411393405 -410.411393405 Force two-norm initial, final = 0.65271 0.216932 Force max component initial, final = 0.608981 0.0833206 Final line search alpha, max atom move = 2.28917e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017753 | 0.017753 | 0.017753 | 0.0 | 84.48 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 3.40 Comm | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001872 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 7161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7161 -410.44387 -410.44387 -238.68948 -134.30754 36.791815 -618.55272 -410.44387 0 7174 -410.45422 -410.45422 148.28299 257.3379 215.95299 -28.441912 -410.45422 0 Loop time of 0.0298698 on 1 procs for 13 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443867053 -410.454215008 -410.454215008 Force two-norm initial, final = 0.64426 0.327672 Force max component initial, final = 0.530326 0.22056 Final line search alpha, max atom move = 8.76538e-08 1.9333e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020724 | 0.020724 | 0.020724 | 0.0 | 69.38 Neigh | 0.0059433 | 0.0059433 | 0.0059433 | 0.0 | 19.90 Comm | 0.001123 | 0.001123 | 0.001123 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002056 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7174 -410.47423 -410.47423 -84.63081 -22.444963 268.84208 -500.28955 -410.47423 0 7200 -410.48265 -410.48265 -125.44659 -402.63272 466.36799 -440.07503 -410.48265 0 7220 -410.48726 -410.48726 187.28121 194.39195 230.88917 136.56252 -410.48726 0 Loop time of 0.0805271 on 1 procs for 46 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 = -410.474230832 -410.487260101 -410.487260101 Force two-norm initial, final = 0.513677 0.295444 Force max component initial, final = 0.428777 0.197795 Final line search alpha, max atom move = 9.26336e-08 1.83225e-08 Iterations, force evaluations = 46 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053181 | 0.053181 | 0.053181 | 0.0 | 66.04 Neigh | 0.017754 | 0.017754 | 0.017754 | 0.0 | 22.05 Comm | 0.0032079 | 0.0032079 | 0.0032079 | 0.0 | 3.98 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.006301 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7220 -410.4893 -410.4893 45.374238 -93.62517 356.21551 -126.46762 -410.4893 0 7230 -410.49029 -410.49029 169.13285 366.88198 83.977792 56.538775 -410.49029 0 Loop time of 0.026756 on 1 procs for 10 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.489300625 -410.490285703 -410.490285703 Force two-norm initial, final = 0.34228 0.337713 Force max component initial, final = 0.305201 0.314411 Final line search alpha, max atom move = 5.2278e-08 1.64368e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020049 | 0.020049 | 0.020049 | 0.0 | 74.93 Neigh | 0.0036113 | 0.0036113 | 0.0036113 | 0.0 | 13.50 Comm | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002083 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7230 -410.47122 -410.47122 131.33896 91.253183 246.68562 56.078071 -410.47122 0 7231 -410.47122 -410.47122 131.33896 91.253183 246.68562 56.078071 -410.47122 0 Loop time of 0.0151489 on 1 procs for 1 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.471215383 -410.471215383 -410.471215383 Force two-norm initial, final = 0.251848 0.251848 Force max component initial, final = 0.211338 0.211338 Final line search alpha, max atom move = 1.80502e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013225 | 0.013225 | 0.013225 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001408 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 7231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7231 -410.43474 -410.43474 183.62337 -164.75473 419.95548 295.66935 -410.43474 0 7232 -410.43474 -410.43474 183.62337 -164.75473 419.95548 295.66935 -410.43474 0 Loop time of 0.0194411 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43474487 -410.43474487 -410.43474487 Force two-norm initial, final = 0.493206 0.493206 Force max component initial, final = 0.35978 0.35978 Final line search alpha, max atom move = 2.65071e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016999 | 0.016999 | 0.016999 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001845 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 7232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7232 -410.39731 -410.39731 483.22939 -25.183944 504.26808 970.60404 -410.39731 0 7242 -410.40202 -410.40202 102.42256 66.295335 47.787746 193.1846 -410.40202 0 Loop time of 0.029799 on 1 procs for 10 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.397309407 -410.402020793 -410.402020793 Force two-norm initial, final = 0.993508 0.225728 Force max component initial, final = 0.831526 0.165496 Final line search alpha, max atom move = 1.95071e-07 3.22835e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022231 | 0.022231 | 0.022231 | 0.0 | 74.60 Neigh | 0.0040448 | 0.0040448 | 0.0040448 | 0.0 | 13.57 Comm | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002413 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 7242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7242 -410.34965 -410.34965 234.88239 -132.37863 172.03426 664.99156 -410.34965 0 7254 -410.35242 -410.35242 75.805257 50.8192 46.69257 129.904 -410.35242 0 Loop time of 0.0317781 on 1 procs for 12 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 = -410.349654762 -410.352423879 -410.352423879 Force two-norm initial, final = 0.62043 0.164904 Force max component initial, final = 0.569882 0.111308 Final line search alpha, max atom move = 2.6833e-07 2.98672e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023223 | 0.023223 | 0.023223 | 0.0 | 73.08 Neigh | 0.0049028 | 0.0049028 | 0.0049028 | 0.0 | 15.43 Comm | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002467 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 7254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7254 -410.29869 -410.29869 269.67278 -60.114712 142.76332 726.36973 -410.29869 0 7269 -410.30064 -410.30064 58.684084 88.487703 88.491439 -0.92688808 -410.30064 0 Loop time of 0.034513 on 1 procs for 15 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.298694395 -410.300637523 -410.300637523 Force two-norm initial, final = 0.656523 0.181403 Force max component initial, final = 0.622578 0.0758708 Final line search alpha, max atom move = 3.08956e-07 2.34408e-08 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024077 | 0.024077 | 0.024077 | 0.0 | 69.76 Neigh | 0.0066476 | 0.0066476 | 0.0066476 | 0.0 | 19.26 Comm | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002443 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7269 -410.25123 -410.25123 291.60329 47.701815 159.71292 667.39512 -410.25123 0 7288 -410.25553 -410.25553 77.311813 83.81859 157.77099 -9.654141 -410.25553 0 Loop time of 0.045897 on 1 procs for 19 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.251227519 -410.255534028 -410.255534028 Force two-norm initial, final = 0.610846 0.168557 Force max component initial, final = 0.572141 0.135294 Final line search alpha, max atom move = 2.64174e-07 3.57412e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029807 | 0.029807 | 0.029807 | 0.0 | 64.94 Neigh | 0.01109 | 0.01109 | 0.01109 | 0.0 | 24.16 Comm | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.00315 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7288 -410.21404 -410.21404 317.3878 81.164327 202.47951 668.51956 -410.21404 0 7300 -410.21654 -410.21654 -5.0666265 -39.515136 -76.046154 100.36141 -410.21654 0 7303 -410.21669 -410.21669 75.108265 112.52999 50.530304 62.264499 -410.21669 0 Loop time of 0.0486491 on 1 procs for 15 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.214035291 -410.216686258 -410.216686258 Force two-norm initial, final = 0.632507 0.17892 Force max component initial, final = 0.57322 0.0965187 Final line search alpha, max atom move = 2.48239e-07 2.39597e-08 Iterations, force evaluations = 15 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031599 | 0.031599 | 0.031599 | 0.0 | 64.95 Neigh | 0.011397 | 0.011397 | 0.011397 | 0.0 | 23.43 Comm | 0.0019124 | 0.0019124 | 0.0019124 | 0.0 | 3.93 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003684 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7303 -410.1842 -410.1842 303.77108 139.65646 73.577653 698.07912 -410.1842 0 7325 -410.18936 -410.18936 23.574719 74.76069 75.030929 -79.067461 -410.18936 0 Loop time of 0.049454 on 1 procs for 22 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.184196612 -410.189362837 -410.189362837 Force two-norm initial, final = 0.665477 0.12272 Force max component initial, final = 0.598695 0.0678015 Final line search alpha, max atom move = 6.24865e-07 4.23668e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03199 | 0.03199 | 0.03199 | 0.0 | 64.69 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 24.02 Comm | 0.0019667 | 0.0019667 | 0.0019667 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.00358 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7325 -410.16884 -410.16884 213.13259 129.45281 78.649303 431.29565 -410.16884 0 7337 -410.16979 -410.16979 73.325908 108.94957 36.996783 74.031367 -410.16979 0 Loop time of 0.0360281 on 1 procs for 12 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 = -410.168844179 -410.169786026 -410.169786026 Force two-norm initial, final = 0.410549 0.132984 Force max component initial, final = 0.369994 0.0934777 Final line search alpha, max atom move = 3.53734e-07 3.30663e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02674 | 0.02674 | 0.02674 | 0.0 | 74.22 Neigh | 0.0049098 | 0.0049098 | 0.0049098 | 0.0 | 13.63 Comm | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.003107 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7337 -410.15852 -410.15852 213.90115 168.69743 36.522927 436.4831 -410.15852 0 7352 -410.1597 -410.1597 18.479684 -4.2142694 7.9624454 51.690876 -410.1597 0 Loop time of 0.037081 on 1 procs for 15 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.158520207 -410.159697363 -410.159697363 Force two-norm initial, final = 0.42327 0.0856005 Force max component initial, final = 0.374491 0.0443491 Final line search alpha, max atom move = 8.60152e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025762 | 0.025762 | 0.025762 | 0.0 | 69.47 Neigh | 0.0070612 | 0.0070612 | 0.0070612 | 0.0 | 19.04 Comm | 0.001426 | 0.001426 | 0.001426 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002797 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 7352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7352 -410.15826 -410.15826 86.064879 35.422467 11.064145 211.70803 -410.15826 0 7360 -410.15869 -410.15869 41.852798 54.661367 45.98754 24.909489 -410.15869 0 Loop time of 0.0259049 on 1 procs for 8 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.158256459 -410.158693548 -410.158693548 Force two-norm initial, final = 0.206525 0.100916 Force max component initial, final = 0.18167 0.0469084 Final line search alpha, max atom move = 7.54277e-07 3.53819e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018849 | 0.018849 | 0.018849 | 0.0 | 72.76 Neigh | 0.0041718 | 0.0041718 | 0.0041718 | 0.0 | 16.10 Comm | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.05 Other | | 0.001913 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 7360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7360 -410.16637 -410.16637 27.283699 59.387413 56.824818 -34.361135 -410.16637 0 7368 -410.1667 -410.1667 32.060883 -13.810155 -5.7104095 115.70321 -410.1667 0 Loop time of 0.0260849 on 1 procs for 8 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.166374511 -410.166700063 -410.166700063 Force two-norm initial, final = 0.120465 0.114633 Force max component initial, final = 0.050964 0.0992996 Final line search alpha, max atom move = 7.68321e-07 7.62939e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020943 | 0.020943 | 0.020943 | 0.0 | 80.29 Neigh | 0.0022764 | 0.0022764 | 0.0022764 | 0.0 | 8.73 Comm | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002002 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7368 -410.18292 -410.18292 -53.997782 -32.286804 8.8748156 -138.58136 -410.18292 0 7370 -410.18296 -410.18296 50.401027 53.18128 71.922879 26.098921 -410.18296 0 Loop time of 0.0157919 on 1 procs for 2 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.182924811 -410.182955434 -410.182955434 Force two-norm initial, final = 0.140977 0.106149 Force max component initial, final = 0.118923 0.0617152 Final line search alpha, max atom move = 5.82539e-07 3.59515e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013287 | 0.013287 | 0.013287 | 0.0 | 84.14 Neigh | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 4.73 Comm | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001274 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7370 -410.20619 -410.20619 -82.148854 35.962606 84.1102 -366.51937 -410.20619 0 7392 -410.2079 -410.2079 -11.440321 -33.815792 0.61243006 -1.117601 -410.2079 0 Loop time of 0.0516031 on 1 procs for 22 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.20618984 -410.207904733 -410.207904733 Force two-norm initial, final = 0.365398 0.0379569 Force max component initial, final = 0.314502 0.0290134 Final line search alpha, max atom move = 5.17306e-06 1.50088e-07 Iterations, force evaluations = 22 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038753 | 0.038753 | 0.038753 | 0.0 | 75.10 Neigh | 0.006777 | 0.006777 | 0.006777 | 0.0 | 13.13 Comm | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.10 Other | | 0.004271 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 15 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 : 7392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7392 -410.239 -410.239 -172.52178 -30.267678 -2.8082748 -484.48939 -410.239 0 7400 -410.24003 -410.24003 -6.2501224 -36.269148 -24.728841 42.247621 -410.24003 0 7442 -410.24004 -410.24004 33.695368 56.982191 78.829547 -34.725635 -410.24004 0 Loop time of 0.126384 on 1 procs for 50 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.238995648 -410.240041856 -410.240041856 Force two-norm initial, final = 0.441396 0.100323 Force max component initial, final = 0.415695 0.0676227 Final line search alpha, max atom move = 1.12823e-06 7.62939e-08 Iterations, force evaluations = 50 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10586 | 0.10586 | 0.10586 | 0.0 | 83.76 Neigh | 0.0051789 | 0.0051789 | 0.0051789 | 0.0 | 4.10 Comm | 0.0041866 | 0.0041866 | 0.0041866 | 0.0 | 3.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.09 Other | | 0.01103 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 7442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7442 -410.27772 -410.27772 -146.38074 76.210595 52.88022 -568.23302 -410.27772 0 7450 -410.27946 -410.27946 1.524575 -9.8440931 -30.99174 45.409558 -410.27946 0 Loop time of 0.0338042 on 1 procs for 8 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.27771669 -410.279456263 -410.279456263 Force two-norm initial, final = 0.522467 0.0881772 Force max component initial, final = 0.487464 0.0389622 Final line search alpha, max atom move = 9.81968e-07 3.82597e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023938 | 0.023938 | 0.023938 | 0.0 | 70.81 Neigh | 0.0060623 | 0.0060623 | 0.0060623 | 0.0 | 17.93 Comm | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002583 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 7450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7450 -410.32315 -410.32315 -191.49787 21.481778 -84.418539 -511.55685 -410.32315 0 7460 -410.32521 -410.32521 81.365831 153.40026 103.04928 -12.352051 -410.32521 0 Loop time of 0.0322659 on 1 procs for 10 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 = -410.32314567 -410.325207824 -410.325207824 Force two-norm initial, final = 0.475289 0.17803 Force max component initial, final = 0.438785 0.131551 Final line search alpha, max atom move = 2.22652e-07 2.92901e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023605 | 0.023605 | 0.023605 | 0.0 | 73.16 Neigh | 0.0052741 | 0.0052741 | 0.0052741 | 0.0 | 16.35 Comm | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002243 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7460 -410.372 -410.372 -100.5256 220.93659 24.945127 -547.45853 -410.372 0 7475 -410.37469 -410.37469 44.964963 50.248227 65.658224 18.988437 -410.37469 0 Loop time of 0.031172 on 1 procs for 15 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.371998482 -410.374689253 -410.374689253 Force two-norm initial, final = 0.532038 0.0987158 Force max component initial, final = 0.469478 0.0562993 Final line search alpha, max atom move = 7.93483e-07 4.46725e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022343 | 0.022343 | 0.022343 | 0.0 | 71.68 Neigh | 0.0055311 | 0.0055311 | 0.0055311 | 0.0 | 17.74 Comm | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00215 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 7475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -410.4193 -410.4193 -98.747263 179.05665 -33.805979 -441.49246 -410.4193 0 7500 -410.42197 -410.42197 34.172208 12.445447 194.07779 -104.00662 -410.42197 0 7510 -410.42227 -410.42227 44.749013 -56.427256 100.27108 90.403217 -410.42227 0 Loop time of 0.068223 on 1 procs for 35 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.419296173 -410.422266212 -410.422266212 Force two-norm initial, final = 0.445765 0.131759 Force max component initial, final = 0.378563 0.0859766 Final line search alpha, max atom move = 4.4369e-07 3.8147e-08 Iterations, force evaluations = 35 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04871 | 0.04871 | 0.04871 | 0.0 | 71.40 Neigh | 0.011854 | 0.011854 | 0.011854 | 0.0 | 17.38 Comm | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.00515 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 7510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7510 -410.4594 -410.4594 -56.454608 118.37809 -19.310897 -268.43102 -410.4594 0 7512 -410.45945 -410.45945 77.59845 112.90318 67.044239 52.847933 -410.45945 0 Loop time of 0.017329 on 1 procs for 2 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459404964 -410.459454962 -410.459454962 Force two-norm initial, final = 0.265049 0.146048 Force max component initial, final = 0.230143 0.0967831 Final line search alpha, max atom move = 3.17283e-07 3.07076e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014207 | 0.014207 | 0.014207 | 0.0 | 81.98 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 6.62 Comm | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001417 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7512 -410.48121 -410.48121 27.460797 276.48005 -47.098854 -146.9988 -410.48121 0 7513 -410.48121 -410.48121 27.460797 276.48005 -47.098854 -146.9988 -410.48121 0 Loop time of 0.0174801 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.481206519 -410.481206519 -410.481206519 Force two-norm initial, final = 0.29982 0.29982 Force max component initial, final = 0.237021 0.237021 Final line search alpha, max atom move = 8.04717e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015529 | 0.015529 | 0.015529 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001444 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7513 -410.48458 -410.48458 49.720542 436.42759 -132.24989 -155.01607 -410.48458 0 7514 -410.48458 -410.48458 49.720542 436.42759 -132.24989 -155.01607 -410.48458 0 Loop time of 0.0218132 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.484584356 -410.484584356 -410.484584356 Force two-norm initial, final = 0.429979 0.429979 Force max component initial, final = 0.374141 0.374141 Final line search alpha, max atom move = 5.09794e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019112 | 0.019112 | 0.019112 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.002075 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7514 -410.46807 -410.46807 163.13344 604.04617 -172.10396 57.458096 -410.46807 0 7515 -410.46807 -410.46807 163.13344 604.04617 -172.10396 57.458096 -410.46807 0 Loop time of 0.016223 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468073164 -410.468073164 -410.468073164 Force two-norm initial, final = 0.543573 0.543573 Force max component initial, final = 0.517837 0.517837 Final line search alpha, max atom move = 3.6833e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014396 | 0.014396 | 0.014396 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001374 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 7515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7515 -410.43141 -410.43141 349.27574 741.28337 -172.30519 478.84904 -410.43141 0 7516 -410.43141 -410.43141 349.27574 741.28337 -172.30519 478.84904 -410.43141 0 Loop time of 0.0204189 on 1 procs for 1 steps with 116 atoms 117.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.431406848 -410.431406848 -410.431406848 Force two-norm initial, final = 0.777172 0.777172 Force max component initial, final = 0.635488 0.635488 Final line search alpha, max atom move = 1.5007e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01799 | 0.01799 | 0.01799 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001808 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 7516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7516 -410.37539 -410.37539 566.3333 780.91275 -155.22871 1073.3159 -410.37539 0 7525 -410.37863 -410.37863 5.5431097 -21.465821 -7.9074006 46.002551 -410.37863 0 Loop time of 0.0282018 on 1 procs for 9 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 = -410.37539348 -410.378631036 -410.378631036 Force two-norm initial, final = 1.17921 0.0995332 Force max component initial, final = 0.920133 0.0394371 Final line search alpha, max atom move = 9.53674e-07 3.76101e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020885 | 0.020885 | 0.020885 | 0.0 | 74.06 Neigh | 0.004195 | 0.004195 | 0.004195 | 0.0 | 14.87 Comm | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002122 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 7525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7525 -410.31 -410.31 211.16713 -118.61629 8.8157232 743.30197 -410.31 0 7536 -410.31389 -410.31389 217.79432 133.45829 255.66973 264.25492 -410.31389 0 Loop time of 0.0315659 on 1 procs for 11 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.309998004 -410.313892593 -410.313892593 Force two-norm initial, final = 0.68931 0.342698 Force max component initial, final = 0.637489 0.226577 Final line search alpha, max atom move = 7.13119e-08 1.61576e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025101 | 0.025101 | 0.025101 | 0.0 | 79.52 Neigh | 0.0028582 | 0.0028582 | 0.0028582 | 0.0 | 9.05 Comm | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002554 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 7536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7536 -410.23704 -410.23704 402.3172 -74.789614 258.76323 1022.978 -410.23704 0 7543 -410.24001 -410.24001 376.36444 404.00481 364.8459 360.2426 -410.24001 0 Loop time of 0.0270102 on 1 procs for 7 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.23704144 -410.240008791 -410.240008791 Force two-norm initial, final = 0.93599 0.573594 Force max component initial, final = 0.877374 0.346648 Final line search alpha, max atom move = 2.11405e-08 7.32831e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020052 | 0.020052 | 0.020052 | 0.0 | 74.24 Neigh | 0.0039442 | 0.0039442 | 0.0039442 | 0.0 | 14.60 Comm | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002014 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 7543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7543 -410.15935 -410.15935 560.35474 171.42732 352.70472 1156.9322 -410.15935 0 7561 -410.16567 -410.16567 69.769025 56.497239 103.48578 49.324052 -410.16567 0 Loop time of 0.03931 on 1 procs for 18 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.159353219 -410.165667459 -410.165667459 Force two-norm initial, final = 1.07512 0.141906 Force max component initial, final = 0.992321 0.0887964 Final line search alpha, max atom move = 3.70829e-07 3.29283e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026302 | 0.026302 | 0.026302 | 0.0 | 66.91 Neigh | 0.0087066 | 0.0087066 | 0.0087066 | 0.0 | 22.15 Comm | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.002769 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 7561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7561 -410.08944 -410.08944 283.83124 -96.479511 84.259796 863.71344 -410.08944 0 7599 -410.09621 -410.09621 70.632561 127.86207 -16.052631 100.08824 -410.09621 0 Loop time of 0.0761001 on 1 procs for 38 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 = -410.089442177 -410.096212507 -410.096212507 Force two-norm initial, final = 0.778415 0.148217 Force max component initial, final = 0.741137 0.109769 Final line search alpha, max atom move = 3.38576e-07 3.71651e-08 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049289 | 0.049289 | 0.049289 | 0.0 | 64.77 Neigh | 0.018296 | 0.018296 | 0.018296 | 0.0 | 24.04 Comm | 0.0029409 | 0.0029409 | 0.0029409 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.005517 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 7599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7599 -410.03086 -410.03086 313.8165 67.556364 -24.053404 897.94654 -410.03086 0 7600 -410.03101 -410.03101 -294.14215 -360.59222 -399.78106 -122.05315 -410.03101 0 7631 -410.03523 -410.03523 27.795011 19.90299 27.102412 36.379632 -410.03523 0 Loop time of 0.06126 on 1 procs for 32 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.030862193 -410.035230018 -410.035230018 Force two-norm initial, final = 0.806545 0.0569594 Force max component initial, final = 0.770702 0.0312199 Final line search alpha, max atom move = 1.82348e-06 5.69289e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040053 | 0.040053 | 0.040053 | 0.0 | 65.38 Neigh | 0.014475 | 0.014475 | 0.014475 | 0.0 | 23.63 Comm | 0.0024071 | 0.0024071 | 0.0024071 | 0.0 | 3.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.07 Other | | 0.004251 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 7631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7631 -409.98356 -409.98356 264.52749 -8.0560565 40.714687 760.92383 -409.98356 0 7660 -409.98672 -409.98672 81.107319 142.63907 13.860038 86.822845 -409.98672 0 Loop time of 0.0624981 on 1 procs for 29 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.983555488 -409.986723732 -409.986723732 Force two-norm initial, final = 0.677826 0.149223 Force max component initial, final = 0.653299 0.122509 Final line search alpha, max atom move = 2.68986e-07 3.29531e-08 Iterations, force evaluations = 29 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04253 | 0.04253 | 0.04253 | 0.0 | 68.05 Neigh | 0.012975 | 0.012975 | 0.012975 | 0.0 | 20.76 Comm | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.07 Other | | 0.004624 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 31 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 : 7660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7660 -409.94864 -409.94864 294.11539 122.31364 50.698411 709.33412 -409.94864 0 7683 -409.95089 -409.95089 28.446119 35.188003 66.582142 -16.431788 -409.95089 0 Loop time of 0.047426 on 1 procs for 23 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.948642619 -409.950887134 -409.950887134 Force two-norm initial, final = 0.643132 0.092006 Force max component initial, final = 0.609137 0.0571979 Final line search alpha, max atom move = 1.36985e-06 7.83528e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030498 | 0.030498 | 0.030498 | 0.0 | 64.31 Neigh | 0.011939 | 0.011939 | 0.011939 | 0.0 | 25.17 Comm | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003044 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 30 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 : 7683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7683 -409.92549 -409.92549 205.13183 27.846645 114.42107 473.12776 -409.92549 0 7700 -409.92735 -409.92735 67.94911 116.97569 30.916462 55.955181 -409.92735 0 7724 -409.9288 -409.9288 8.748289 -3.4060287 42.167495 -12.516599 -409.9288 0 Loop time of 0.076304 on 1 procs for 41 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.925488009 -409.928803847 -409.928803847 Force two-norm initial, final = 0.449042 0.0517172 Force max component initial, final = 0.406402 0.036228 Final line search alpha, max atom move = 4.21187e-06 1.52588e-07 Iterations, force evaluations = 41 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049181 | 0.049181 | 0.049181 | 0.0 | 64.45 Neigh | 0.018774 | 0.018774 | 0.018774 | 0.0 | 24.60 Comm | 0.0030482 | 0.0030482 | 0.0030482 | 0.0 | 3.99 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.07 Other | | 0.005222 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 7724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7724 -409.9151 -409.9151 131.33225 2.2614119 85.179098 306.55624 -409.9151 0 7725 -409.9151 -409.9151 131.33225 2.2614119 85.179098 306.55624 -409.9151 0 Loop time of 0.0175152 on 1 procs for 1 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.915104532 -409.915104532 -409.915104532 Force two-norm initial, final = 0.287711 0.287711 Force max component initial, final = 0.263378 0.263378 Final line search alpha, max atom move = 1.44837e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014329 | 0.014329 | 0.014329 | 0.0 | 81.81 Neigh | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 6.73 Comm | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.06 Other | | 0.001462 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 7725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7725 -409.90959 -409.90959 194.4969 17.275865 106.83368 459.38115 -409.90959 0 7732 -409.91038 -409.91038 32.872688 86.668182 6.1381339 5.8117483 -409.91038 0 Loop time of 0.023417 on 1 procs for 7 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.909591955 -409.910378417 -409.910378417 Force two-norm initial, final = 0.424912 0.0963063 Force max component initial, final = 0.394678 0.0744807 Final line search alpha, max atom move = 1.02143e-06 7.60766e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017884 | 0.017884 | 0.017884 | 0.0 | 76.37 Neigh | 0.0029678 | 0.0029678 | 0.0029678 | 0.0 | 12.67 Comm | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001743 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 7732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7732 -409.91215 -409.91215 25.297067 100.28049 -0.53882292 -23.850462 -409.91215 0 7733 -409.91215 -409.91215 25.297067 100.28049 -0.53882292 -23.850462 -409.91215 0 Loop time of 0.013952 on 1 procs for 1 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.912148556 -409.912148556 -409.912148556 Force two-norm initial, final = 0.106899 0.106899 Force max component initial, final = 0.0861695 0.0861695 Final line search alpha, max atom move = 8.85393e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012379 | 0.012379 | 0.012379 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.08 Other | | 0.001165 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 7733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7733 -409.92074 -409.92074 -48.277104 114.34551 -35.280442 -223.89637 -409.92074 0 7735 -409.92079 -409.92079 67.845237 99.891014 53.297316 50.347382 -409.92079 0 Loop time of 0.0205641 on 1 procs for 2 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.92074087 -409.920789944 -409.920789944 Force two-norm initial, final = 0.231332 0.130979 Force max component initial, final = 0.192391 0.0858214 Final line search alpha, max atom move = 3.50343e-07 3.00669e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017168 | 0.017168 | 0.017168 | 0.0 | 83.49 Neigh | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 4.21 Comm | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001889 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 7735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7735 -409.93696 -409.93696 -60.609662 122.6005 -1.2199903 -303.20949 -409.93696 0 7743 -409.93777 -409.93777 36.380793 56.367958 5.6865737 47.087846 -409.93777 0 Loop time of 0.022563 on 1 procs for 8 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.936960872 -409.937772411 -409.937772411 Force two-norm initial, final = 0.315999 0.0783078 Force max component initial, final = 0.260521 0.0484232 Final line search alpha, max atom move = 1.28285e-06 6.21199e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017821 | 0.017821 | 0.017821 | 0.0 | 78.98 Neigh | 0.0022209 | 0.0022209 | 0.0022209 | 0.0 | 9.84 Comm | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.00178 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 7743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7743 -409.9634 -409.9634 -138.2608 86.310882 -54.972391 -446.12088 -409.9634 0 7752 -409.96455 -409.96455 46.458773 77.197944 81.54002 -19.361645 -409.96455 0 Loop time of 0.0270791 on 1 procs for 9 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.963399788 -409.964554193 -409.964554193 Force two-norm initial, final = 0.416467 0.114163 Force max component initial, final = 0.383268 0.0700429 Final line search alpha, max atom move = 8.27776e-07 5.79798e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018714 | 0.018714 | 0.018714 | 0.0 | 69.11 Neigh | 0.0055041 | 0.0055041 | 0.0055041 | 0.0 | 20.33 Comm | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.001838 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 7752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7752 -410.00074 -410.00074 -164.05851 105.5868 30.528059 -628.2904 -410.00074 0 7765 -410.003 -410.003 52.130765 34.575559 47.011683 74.805052 -410.003 0 Loop time of 0.0320401 on 1 procs for 13 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 = -410.000743686 -410.002999444 -410.002999444 Force two-norm initial, final = 0.569765 0.107203 Force max component initial, final = 0.53967 0.0642642 Final line search alpha, max atom move = 8.96946e-07 5.76415e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022356 | 0.022356 | 0.022356 | 0.0 | 69.77 Neigh | 0.0061421 | 0.0061421 | 0.0061421 | 0.0 | 19.17 Comm | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.00234 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7765 -410.04967 -410.04967 -182.88213 52.54746 17.499745 -618.6936 -410.04967 0 7789 -410.05362 -410.05362 26.485776 32.923329 42.799243 3.7347547 -410.05362 0 Loop time of 0.0447941 on 1 procs for 24 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.049672367 -410.05361906 -410.05361906 Force two-norm initial, final = 0.5798 0.0722423 Force max component initial, final = 0.531313 0.0367447 Final line search alpha, max atom move = 1.25498e-06 4.61138e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031025 | 0.031025 | 0.031025 | 0.0 | 69.26 Neigh | 0.0089288 | 0.0089288 | 0.0089288 | 0.0 | 19.93 Comm | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.10 Other | | 0.003097 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 7789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7789 -410.11086 -410.11086 -219.52842 63.494025 35.268519 -757.3478 -410.11086 0 7800 -410.11408 -410.11408 107.13923 168.17525 209.20832 -55.96588 -410.11408 0 7807 -410.11446 -410.11446 32.823818 35.812356 4.8551634 57.803936 -410.11446 0 Loop time of 0.0424249 on 1 procs for 18 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.110856321 -410.11446423 -410.11446423 Force two-norm initial, final = 0.690592 0.0807887 Force max component initial, final = 0.650228 0.0496369 Final line search alpha, max atom move = 1.53704e-06 7.62939e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028404 | 0.028404 | 0.028404 | 0.0 | 66.95 Neigh | 0.0092976 | 0.0092976 | 0.0092976 | 0.0 | 21.92 Comm | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 3.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003025 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 7807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7807 -410.17845 -410.17845 -197.48933 127.36885 7.5810698 -727.41791 -410.17845 0 7837 -410.18394 -410.18394 50.468351 7.3506157 123.90324 20.151201 -410.18394 0 Loop time of 0.04814 on 1 procs for 30 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 = -410.17845316 -410.183943351 -410.183943351 Force two-norm initial, final = 0.669296 0.119804 Force max component initial, final = 0.624373 0.106329 Final line search alpha, max atom move = 7.62394e-07 8.10649e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032995 | 0.032995 | 0.032995 | 0.0 | 68.54 Neigh | 0.010066 | 0.010066 | 0.010066 | 0.0 | 20.91 Comm | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003227 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7837 -410.25161 -410.25161 -161.53224 170.02651 124.64083 -779.26406 -410.25161 0 7869 -410.2548 -410.2548 72.131486 46.238967 41.966422 128.18907 -410.2548 0 Loop time of 0.061641 on 1 procs for 32 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.251607851 -410.254800296 -410.254800296 Force two-norm initial, final = 0.717855 0.130403 Force max component initial, final = 0.668698 0.110033 Final line search alpha, max atom move = 3.93134e-07 4.32576e-08 Iterations, force evaluations = 32 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040444 | 0.040444 | 0.040444 | 0.0 | 65.61 Neigh | 0.014587 | 0.014587 | 0.014587 | 0.0 | 23.67 Comm | 0.0024214 | 0.0024214 | 0.0024214 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.004131 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7869 -410.31798 -410.31798 -148.48262 178.90389 29.525831 -653.87758 -410.31798 0 7871 -410.31813 -410.31813 186.51584 255.58844 197.95735 106.00173 -410.31813 0 Loop time of 0.0160379 on 1 procs for 2 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 = -410.317977442 -410.318127111 -410.318127111 Force two-norm initial, final = 0.617476 0.356846 Force max component initial, final = 0.560977 0.219199 Final line search alpha, max atom move = 7.37276e-08 1.6161e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013506 | 0.013506 | 0.013506 | 0.0 | 84.21 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.50 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001298 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7871 -410.36816 -410.36816 -51.391739 270.57927 171.11138 -595.86587 -410.36816 0 7885 -410.37878 -410.37878 113.90683 140.3207 89.266227 112.13358 -410.37878 0 Loop time of 0.0279369 on 1 procs for 14 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 = -410.368158142 -410.378782151 -410.378782151 Force two-norm initial, final = 0.69619 0.2191 Force max component initial, final = 0.511081 0.120302 Final line search alpha, max atom move = 1.57013e-07 1.8889e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023915 | 0.023915 | 0.023915 | 0.0 | 85.60 Neigh | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 2.64 Comm | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002414 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7885 -410.42218 -410.42218 -157.59565 26.355498 64.838421 -563.98086 -410.42218 0 7887 -410.4223 -410.4223 176.62668 215.48076 227.99228 86.406999 -410.4223 0 Loop time of 0.0192921 on 1 procs for 2 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4221774 -410.422299177 -410.422299177 Force two-norm initial, final = 0.535373 0.35591 Force max component initial, final = 0.483627 0.195453 Final line search alpha, max atom move = 8.88975e-08 1.73753e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016268 | 0.016268 | 0.016268 | 0.0 | 84.32 Neigh | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 3.71 Comm | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001699 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 7887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7887 -410.44809 -410.44809 -59.637176 19.986893 223.27733 -422.17575 -410.44809 0 7900 -410.45708 -410.45708 508.69902 1370.1148 70.689211 85.293083 -410.45708 0 7924 -410.46401 -410.46401 101.34469 73.752244 134.0781 96.203736 -410.46401 0 Loop time of 0.0546031 on 1 procs for 37 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.448088682 -410.46400697 -410.46400697 Force two-norm initial, final = 0.525365 0.176291 Force max component initial, final = 0.361935 0.114911 Final line search alpha, max atom move = 3.31969e-07 3.8147e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041358 | 0.041358 | 0.041358 | 0.0 | 75.74 Neigh | 0.0066972 | 0.0066972 | 0.0066972 | 0.0 | 12.27 Comm | 0.001981 | 0.001981 | 0.001981 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.004502 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7924 -410.47667 -410.47667 -72.499035 -148.91342 196.95507 -265.53875 -410.47667 0 7927 -410.47676 -410.47676 82.003131 51.507121 106.28563 88.216643 -410.47676 0 Loop time of 0.021353 on 1 procs for 3 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.476670683 -410.476763568 -410.476763568 Force two-norm initial, final = 0.335589 0.177917 Force max component initial, final = 0.227593 0.0910726 Final line search alpha, max atom move = 2.09432e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016999 | 0.016999 | 0.016999 | 0.0 | 79.61 Neigh | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 7.79 Comm | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.06 Other | | 0.001953 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7927 -410.46878 -410.46878 5.5574451 -164.67125 214.9214 -33.577815 -410.46878 0 7934 -410.46961 -410.46961 60.828783 111.53511 49.310332 21.640913 -410.46961 0 Loop time of 0.0273931 on 1 procs for 7 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468783766 -410.469614419 -410.469614419 Force two-norm initial, final = 0.267554 0.129291 Force max component initial, final = 0.184187 0.095599 Final line search alpha, max atom move = 3.99031e-07 3.8147e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021254 | 0.021254 | 0.021254 | 0.0 | 77.59 Neigh | 0.0028622 | 0.0028622 | 0.0028622 | 0.0 | 10.45 Comm | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002332 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 7934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7934 -410.44243 -410.44243 67.070436 -115.59123 189.57298 127.22955 -410.44243 0 7935 -410.44243 -410.44243 67.070436 -115.59123 189.57298 127.22955 -410.44243 0 Loop time of 0.015641 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.442428388 -410.442428388 -410.442428388 Force two-norm initial, final = 0.243573 0.243573 Force max component initial, final = 0.162456 0.162456 Final line search alpha, max atom move = 1.17407e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013736 | 0.013736 | 0.013736 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001427 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 7935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7935 -410.39949 -410.39949 138.14616 -350.08643 330.22726 434.29766 -410.39949 0 7948 -410.40148 -410.40148 76.825822 72.41018 60.535568 97.531718 -410.40148 0 Loop time of 0.028872 on 1 procs for 13 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.399490211 -410.401475349 -410.401475349 Force two-norm initial, final = 0.589226 0.135634 Force max component initial, final = 0.372174 0.0835693 Final line search alpha, max atom move = 6.33834e-07 5.2969e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02185 | 0.02185 | 0.02185 | 0.0 | 75.68 Neigh | 0.0036466 | 0.0036466 | 0.0036466 | 0.0 | 12.63 Comm | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002353 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 7948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7948 -410.36688 -410.36688 346.32512 196.25412 111.66694 731.0543 -410.36688 0 7959 -410.36838 -410.36838 103.26961 35.726109 22.877174 251.20555 -410.36838 0 Loop time of 0.0296011 on 1 procs for 11 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.366881705 -410.368375049 -410.368375049 Force two-norm initial, final = 0.680939 0.232955 Force max component initial, final = 0.626522 0.215282 Final line search alpha, max atom move = 1.77196e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02056 | 0.02056 | 0.02056 | 0.0 | 69.46 Neigh | 0.0057466 | 0.0057466 | 0.0057466 | 0.0 | 19.41 Comm | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002136 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7959 -410.31129 -410.31129 236.02397 -160.28782 108.90485 759.45489 -410.31129 0 7968 -410.31316 -410.31316 151.85803 192.01475 195.96951 67.589822 -410.31316 0 Loop time of 0.0269952 on 1 procs for 9 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.311288272 -410.313157457 -410.313157457 Force two-norm initial, final = 0.691444 0.272148 Force max component initial, final = 0.650991 0.16801 Final line search alpha, max atom move = 1.03949e-07 1.74645e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019642 | 0.019642 | 0.019642 | 0.0 | 72.76 Neigh | 0.0043995 | 0.0043995 | 0.0043995 | 0.0 | 16.30 Comm | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001948 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 7968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7968 -410.25619 -410.25619 335.6209 79.513961 253.3197 674.02902 -410.25619 0 7975 -410.25816 -410.25816 165.75962 144.83524 151.61247 200.83116 -410.25816 0 Loop time of 0.02755 on 1 procs for 7 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.256191027 -410.258161287 -410.258161287 Force two-norm initial, final = 0.635729 0.280544 Force max component initial, final = 0.577829 0.172153 Final line search alpha, max atom move = 9.98424e-08 1.71882e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018569 | 0.018569 | 0.018569 | 0.0 | 67.40 Neigh | 0.0059538 | 0.0059538 | 0.0059538 | 0.0 | 21.61 Comm | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.001883 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 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 : 7975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7975 -410.2067 -410.2067 378.95688 96.17648 184.33258 856.36157 -410.2067 0 7984 -410.2084 -410.2084 94.339955 128.63425 118.3834 36.002215 -410.2084 0 Loop time of 0.0300629 on 1 procs for 9 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.206700901 -410.208397534 -410.208397534 Force two-norm initial, final = 0.768794 0.195942 Force max component initial, final = 0.734262 0.110334 Final line search alpha, max atom move = 1.71176e-07 1.88866e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020677 | 0.020677 | 0.020677 | 0.0 | 68.78 Neigh | 0.0060585 | 0.0060585 | 0.0060585 | 0.0 | 20.15 Comm | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002156 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 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 : 7984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -410.16494 -410.16494 312.58478 112.99044 129.42327 695.34064 -410.16494 0 7999 -410.16826 -410.16826 60.029072 61.624746 61.529342 56.933127 -410.16826 0 Loop time of 0.037271 on 1 procs for 15 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.164943202 -410.168262447 -410.168262447 Force two-norm initial, final = 0.641196 0.139465 Force max component initial, final = 0.596351 0.0528653 Final line search alpha, max atom move = 3.60794e-07 1.90735e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025453 | 0.025453 | 0.025453 | 0.0 | 68.29 Neigh | 0.0078275 | 0.0078275 | 0.0078275 | 0.0 | 21.00 Comm | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.002566 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7999 -410.13449 -410.13449 267.13561 76.181661 54.707918 670.51726 -410.13449 0 8000 -410.13449 -410.13449 -230.88354 -290.44377 -302.02875 -100.1781 -410.13449 0 8029 -410.13953 -410.13953 17.456158 -1.2350637 -4.3932167 57.996754 -410.13953 0 Loop time of 0.0505719 on 1 procs for 30 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.134490227 -410.139528354 -410.139528354 Force two-norm initial, final = 0.622589 0.0797395 Force max component initial, final = 0.575188 0.0497482 Final line search alpha, max atom move = 1.43755e-06 7.15156e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033114 | 0.033114 | 0.033114 | 0.0 | 65.48 Neigh | 0.012013 | 0.012013 | 0.012013 | 0.0 | 23.75 Comm | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 4.00 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003359 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 8029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8029 -410.11767 -410.11767 191.73222 43.321589 -22.202341 554.07742 -410.11767 0 8049 -410.11996 -410.11996 55.301393 50.808414 67.57609 47.519676 -410.11996 0 Loop time of 0.0515239 on 1 procs for 20 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.117665315 -410.119957094 -410.119957094 Force two-norm initial, final = 0.495722 0.108827 Force max component initial, final = 0.475419 0.0579987 Final line search alpha, max atom move = 5.16261e-07 2.99425e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034801 | 0.034801 | 0.034801 | 0.0 | 67.54 Neigh | 0.010699 | 0.010699 | 0.010699 | 0.0 | 20.76 Comm | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.004001 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 8049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8049 -410.10889 -410.10889 179.02641 106.1096 51.998919 378.97071 -410.10889 0 8056 -410.10986 -410.10986 245.40316 149.5193 165.657 421.03319 -410.10986 0 Loop time of 0.0312312 on 1 procs for 7 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.10889096 -410.109857815 -410.109857815 Force two-norm initial, final = 0.351929 0.419273 Force max component initial, final = 0.325218 0.36131 Final line search alpha, max atom move = 4.54557e-08 1.64236e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022027 | 0.022027 | 0.022027 | 0.0 | 70.53 Neigh | 0.005584 | 0.005584 | 0.005584 | 0.0 | 17.88 Comm | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002424 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 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 : 8056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8056 -410.10873 -410.10873 298.71151 185.78237 162.91358 547.43859 -410.10873 0 8057 -410.10873 -410.10873 298.71151 185.78237 162.91358 547.43859 -410.10873 0 Loop time of 0.0226779 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.108730153 -410.108730153 -410.108730153 Force two-norm initial, final = 0.522615 0.522615 Force max component initial, final = 0.469785 0.469785 Final line search alpha, max atom move = 4.06005e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01871 | 0.01871 | 0.01871 | 0.0 | 82.50 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 5.29 Comm | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.002045 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 8057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8057 -410.11675 -410.11675 275.93933 189.1994 177.15657 461.46204 -410.11675 0 8059 -410.11675 -410.11675 90.221448 24.459409 14.889987 231.31495 -410.11675 0 Loop time of 0.0186989 on 1 procs for 2 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.116745183 -410.116746221 -410.116746221 Force two-norm initial, final = 0.464286 0.221772 Force max component initial, final = 0.396004 0.198515 Final line search alpha, max atom move = 1.92162e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014982 | 0.014982 | 0.014982 | 0.0 | 80.12 Neigh | 0.001689 | 0.001689 | 0.001689 | 0.0 | 9.03 Comm | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.0014 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8059 -410.13326 -410.13326 2.108814 9.2037229 40.686301 -43.563582 -410.13326 0 8070 -410.13438 -410.13438 124.31372 93.104145 209.6099 70.227105 -410.13438 0 Loop time of 0.032753 on 1 procs for 11 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.13326063 -410.134383517 -410.134383517 Force two-norm initial, final = 0.157221 0.210651 Force max component initial, final = 0.0428328 0.179893 Final line search alpha, max atom move = 1.68208e-07 3.02595e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023818 | 0.023818 | 0.023818 | 0.0 | 72.72 Neigh | 0.0053449 | 0.0053449 | 0.0053449 | 0.0 | 16.32 Comm | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002433 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8070 -410.15937 -410.15937 -5.7668937 86.899785 236.381 -340.58146 -410.15937 0 8085 -410.16031 -410.16031 40.755315 7.7814641 39.95665 74.52783 -410.16031 0 Loop time of 0.035846 on 1 procs for 15 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 = -410.159372308 -410.160306978 -410.160306978 Force two-norm initial, final = 0.386414 0.0849254 Force max component initial, final = 0.292275 0.0639679 Final line search alpha, max atom move = 1.34406e-06 8.59767e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026936 | 0.026936 | 0.026936 | 0.0 | 75.14 Neigh | 0.0046172 | 0.0046172 | 0.0046172 | 0.0 | 12.88 Comm | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.003017 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8085 -410.19381 -410.19381 -116.69871 23.678354 55.027396 -428.80189 -410.19381 0 8088 -410.19393 -410.19393 39.152519 49.473524 58.344609 9.6394247 -410.19393 0 Loop time of 0.0231938 on 1 procs for 3 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.193812605 -410.19393353 -410.19393353 Force two-norm initial, final = 0.388198 0.12937 Force max component initial, final = 0.367957 0.0500569 Final line search alpha, max atom move = 3.81036e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0196 | 0.0196 | 0.0196 | 0.0 | 84.51 Neigh | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 3.57 Comm | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001995 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8088 -410.23311 -410.23311 -135.80326 76.104374 53.826271 -537.34041 -410.23311 0 8100 -410.23711 -410.23711 144.12672 -15.968553 294.65243 153.69629 -410.23711 0 8101 -410.23711 -410.23711 144.12672 -15.968553 294.65243 153.69629 -410.23711 0 Loop time of 0.0309091 on 1 procs for 13 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.23311301 -410.23711464 -410.23711464 Force two-norm initial, final = 0.533444 0.293357 Force max component initial, final = 0.461042 0.252772 Final line search alpha, max atom move = 1.35472e-07 3.42437e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022609 | 0.022609 | 0.022609 | 0.0 | 73.15 Neigh | 0.0045142 | 0.0045142 | 0.0045142 | 0.0 | 14.60 Comm | 0.001061 | 0.001061 | 0.001061 | 0.0 | 3.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.11 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.00267 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 8101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -410.28404 -410.28404 -46.420806 22.227601 267.37234 -428.86236 -410.28404 0 8111 -410.28613 -410.28613 116.11583 131.12107 141.18366 76.042741 -410.28613 0 Loop time of 0.0313909 on 1 procs for 10 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.284044056 -410.28612503 -410.28612503 Force two-norm initial, final = 0.480611 0.197384 Force max component initial, final = 0.367876 0.121069 Final line search alpha, max atom move = 2.78156e-07 3.36762e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02408 | 0.02408 | 0.02408 | 0.0 | 76.71 Neigh | 0.003778 | 0.003778 | 0.003778 | 0.0 | 12.04 Comm | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002443 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8111 -410.33639 -410.33639 -62.413197 205.65954 94.038461 -486.9376 -410.33639 0 8120 -410.33909 -410.33909 45.356094 -6.0183469 -36.069655 178.15628 -410.33909 0 Loop time of 0.029531 on 1 procs for 9 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.3363914 -410.339085219 -410.339085219 Force two-norm initial, final = 0.49909 0.186725 Force max component initial, final = 0.417633 0.152839 Final line search alpha, max atom move = 2.15029e-07 3.28648e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022547 | 0.022547 | 0.022547 | 0.0 | 76.35 Neigh | 0.0037801 | 0.0037801 | 0.0037801 | 0.0 | 12.80 Comm | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002202 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8120 -410.38842 -410.38842 -101.10771 131.90517 -106.0111 -329.2172 -410.38842 0 8139 -410.39111 -410.39111 56.171691 60.952383 50.279118 57.28357 -410.39111 0 Loop time of 0.0358651 on 1 procs for 19 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 = -410.388418592 -410.391110639 -410.391110639 Force two-norm initial, final = 0.348618 0.10361 Force max component initial, final = 0.282332 0.0522592 Final line search alpha, max atom move = 9.46721e-07 4.94749e-08 Iterations, force evaluations = 19 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029628 | 0.029628 | 0.029628 | 0.0 | 82.61 Neigh | 0.0022826 | 0.0022826 | 0.0022826 | 0.0 | 6.36 Comm | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002837 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 8139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8139 -410.4323 -410.4323 -57.820881 220.56867 -39.538747 -354.49257 -410.4323 0 8150 -410.43347 -410.43347 22.992211 -114.16647 22.921723 160.22138 -410.43347 0 Loop time of 0.0394602 on 1 procs for 11 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43230109 -410.433473603 -410.433473603 Force two-norm initial, final = 0.386439 0.187876 Force max component initial, final = 0.303972 0.137419 Final line search alpha, max atom move = 2.22175e-07 3.05309e-08 Iterations, force evaluations = 11 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029485 | 0.029485 | 0.029485 | 0.0 | 74.72 Neigh | 0.005645 | 0.005645 | 0.005645 | 0.0 | 14.31 Comm | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002949 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8150 -410.46118 -410.46118 -62.612878 16.900807 -75.628454 -129.11099 -410.46118 0 8152 -410.46119 -410.46119 87.15821 106.81584 75.545934 79.112858 -410.46119 0 Loop time of 0.016423 on 1 procs for 2 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46117645 -410.46119086 -410.46119086 Force two-norm initial, final = 0.169811 0.171123 Force max component initial, final = 0.110703 0.0915758 Final line search alpha, max atom move = 3.61885e-07 3.31399e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01394 | 0.01394 | 0.01394 | 0.0 | 84.88 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 4.49 Comm | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001252 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8152 -410.47138 -410.47138 57.93495 210.90723 -2.2581382 -34.84424 -410.47138 0 8153 -410.47138 -410.47138 57.93495 210.90723 -2.2581382 -34.84424 -410.47138 0 Loop time of 0.0162961 on 1 procs for 1 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.471383664 -410.471383664 -410.471383664 Force two-norm initial, final = 0.223298 0.223298 Force max component initial, final = 0.180818 0.180818 Final line search alpha, max atom move = 2.10969e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014458 | 0.014458 | 0.014458 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001378 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -410.4628 -410.4628 113.13564 316.94503 -36.964789 59.426672 -410.4628 0 8154 -410.4628 -410.4628 113.13564 316.94503 -36.964789 59.426672 -410.4628 0 Loop time of 0.0148668 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.462799177 -410.462799177 -410.462799177 Force two-norm initial, final = 0.297548 0.297548 Force max component initial, final = 0.271727 0.271727 Final line search alpha, max atom move = 1.40387e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013294 | 0.013294 | 0.013294 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.06 Other | | 0.001161 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8154 -410.4352 -410.4352 248.68847 411.52662 -28.583348 363.12214 -410.4352 0 8156 -410.4352 -410.4352 70.243098 202.95645 -147.73923 155.51208 -410.4352 0 Loop time of 0.024101 on 1 procs for 2 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.435196656 -410.435203291 -410.435203291 Force two-norm initial, final = 0.482135 0.272988 Force max component initial, final = 0.352815 0.174011 Final line search alpha, max atom move = 1.09611e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020513 | 0.020513 | 0.020513 | 0.0 | 85.11 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.08 Comm | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.002135 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8156 -410.38927 -410.38927 249.39743 225.90785 -115.62327 637.90769 -410.38927 0 8157 -410.38927 -410.38927 249.39743 225.90785 -115.62327 637.90769 -410.38927 0 Loop time of 0.022197 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.389265375 -410.389265375 -410.389265375 Force two-norm initial, final = 0.627079 0.627079 Force max component initial, final = 0.54697 0.54697 Final line search alpha, max atom move = 1.74356e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018844 | 0.018844 | 0.018844 | 0.0 | 84.90 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 3.33 Comm | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001911 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8157 -410.32641 -410.32641 432.43665 124.34189 -83.549795 1256.5178 -410.32641 0 8167 -410.33256 -410.33256 85.469255 85.512203 80.474006 90.421557 -410.33256 0 Loop time of 0.025373 on 1 procs for 10 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.326408461 -410.332556002 -410.332556002 Force two-norm initial, final = 1.15525 0.16267 Force max component initial, final = 1.07739 0.0775074 Final line search alpha, max atom move = 2.31659e-07 1.79553e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019692 | 0.019692 | 0.019692 | 0.0 | 77.61 Neigh | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 11.84 Comm | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.001829 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8167 -410.26192 -410.26192 245.38419 -118.97075 92.626036 762.49728 -410.26192 0 8182 -410.26547 -410.26547 78.434179 134.03957 72.136542 29.126422 -410.26547 0 Loop time of 0.0360558 on 1 procs for 15 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 = -410.261918807 -410.26547438 -410.26547438 Force two-norm initial, final = 0.705339 0.141934 Force max component initial, final = 0.653985 0.115012 Final line search alpha, max atom move = 5.664e-07 6.51426e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026272 | 0.026272 | 0.026272 | 0.0 | 72.86 Neigh | 0.0057147 | 0.0057147 | 0.0057147 | 0.0 | 15.85 Comm | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.002795 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 8182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8182 -410.18993 -410.18993 241.21104 -92.322732 61.152731 754.80314 -410.18993 0 8183 -410.18993 -410.18993 241.21104 -92.322732 61.152731 754.80314 -410.18993 0 Loop time of 0.0191662 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.189933055 -410.189933055 -410.189933055 Force two-norm initial, final = 0.700612 0.700612 Force max component initial, final = 0.647482 0.647482 Final line search alpha, max atom move = 1.4729e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015847 | 0.015847 | 0.015847 | 0.0 | 82.68 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 5.75 Comm | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001564 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8183 -410.11067 -410.11067 435.54454 -276.55668 36.186092 1547.0042 -410.11067 0 8200 -410.12318 -410.12318 -68.091435 -114.41248 -60.044954 -29.816872 -410.12318 0 8218 -410.12435 -410.12435 86.13112 29.949014 48.889245 179.5551 -410.12435 0 Loop time of 0.066422 on 1 procs for 35 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.110670636 -410.124347853 -410.124347853 Force two-norm initial, final = 1.43006 0.16532 Force max component initial, final = 1.32704 0.153972 Final line search alpha, max atom move = 2.15441e-07 3.31718e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04666 | 0.04666 | 0.04666 | 0.0 | 70.25 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 18.21 Comm | 0.0024893 | 0.0024893 | 0.0024893 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.005104 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8218 -410.05939 -410.05939 304.45414 -42.449059 25.247149 930.56432 -410.05939 0 8228 -410.06166 -410.06166 9.0171317 -131.06246 0.11054959 158.00331 -410.06166 0 Loop time of 0.0346429 on 1 procs for 10 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.059389739 -410.061657741 -410.061657741 Force two-norm initial, final = 0.825587 0.202648 Force max component initial, final = 0.798556 0.135577 Final line search alpha, max atom move = 2.99013e-07 4.05394e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024697 | 0.024697 | 0.024697 | 0.0 | 71.29 Neigh | 0.0060213 | 0.0060213 | 0.0060213 | 0.0 | 17.38 Comm | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.00266 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8228 -410.00811 -410.00811 229.04791 -168.96675 -5.8504449 861.96091 -410.00811 0 8258 -410.01299 -410.01299 50.437144 29.108633 61.408816 60.793984 -410.01299 0 Loop time of 0.0532792 on 1 procs for 30 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.008114322 -410.01298833 -410.01298833 Force two-norm initial, final = 0.772247 0.0989499 Force max component initial, final = 0.739901 0.0527292 Final line search alpha, max atom move = 1.0713e-06 5.64888e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038025 | 0.038025 | 0.038025 | 0.0 | 71.37 Neigh | 0.0092912 | 0.0092912 | 0.0092912 | 0.0 | 17.44 Comm | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003993 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8258 -409.97314 -409.97314 258.11201 10.857235 81.102661 682.37612 -409.97314 0 8282 -409.9765 -409.9765 11.402224 -9.2934298 2.7349754 40.765127 -409.9765 0 Loop time of 0.055604 on 1 procs for 24 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 = -409.973142675 -409.976502941 -409.976502941 Force two-norm initial, final = 0.619324 0.0668081 Force max component initial, final = 0.585877 0.0349979 Final line search alpha, max atom move = 2.40565e-06 8.41927e-08 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036892 | 0.036892 | 0.036892 | 0.0 | 66.35 Neigh | 0.012434 | 0.012434 | 0.012434 | 0.0 | 22.36 Comm | 0.0022495 | 0.0022495 | 0.0022495 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.07 Other | | 0.003988 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 25 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 : 8282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8282 -409.95007 -409.95007 193.72023 -1.9235924 41.244367 541.83991 -409.95007 0 8300 -409.95162 -409.95162 14.771426 -33.511967 -28.456043 106.28229 -409.95162 0 Loop time of 0.047688 on 1 procs for 18 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 = -409.95006959 -409.951622191 -409.951622191 Force two-norm initial, final = 0.490627 0.126215 Force max component initial, final = 0.465337 0.091273 Final line search alpha, max atom move = 4.17944e-07 3.8147e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033555 | 0.033555 | 0.033555 | 0.0 | 70.36 Neigh | 0.0088212 | 0.0088212 | 0.0088212 | 0.0 | 18.50 Comm | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003526 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8300 -409.93641 -409.93641 154.26832 -4.8866863 9.6870713 458.00459 -409.93641 0 8393 -409.94276 -409.94276 1.8503861 -33.070122 1.7715374 36.849743 -409.94276 0 Loop time of 0.154327 on 1 procs for 93 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.936407436 -409.942757003 -409.942757003 Force two-norm initial, final = 0.420111 0.0504873 Force max component initial, final = 0.393409 0.0316519 Final line search alpha, max atom move = 4.82081e-06 1.52588e-07 Iterations, force evaluations = 93 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096981 | 0.096981 | 0.096981 | 0.0 | 62.84 Neigh | 0.040873 | 0.040873 | 0.040873 | 0.0 | 26.48 Comm | 0.0061414 | 0.0061414 | 0.0061414 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.07 Other | | 0.01022 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 8393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8393 -409.93787 -409.93787 65.950625 -8.9528937 23.874259 182.93051 -409.93787 0 8400 -409.93788 -409.93788 43.874021 -21.847952 7.7573083 145.71271 -409.93788 0 8411 -409.93788 -409.93788 43.87279 -21.84854 7.7564889 145.71042 -409.93788 0 Loop time of 0.0714681 on 1 procs for 18 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 = -409.937873821 -409.937876232 -409.937876232 Force two-norm initial, final = 0.164685 0.134189 Force max component initial, final = 0.157159 0.125183 Final line search alpha, max atom move = 6.0946e-07 7.62939e-08 Iterations, force evaluations = 18 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048193 | 0.048193 | 0.048193 | 0.0 | 67.43 Neigh | 0.015465 | 0.015465 | 0.015465 | 0.0 | 21.64 Comm | 0.0027413 | 0.0027413 | 0.0027413 | 0.0 | 3.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.004992 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 8411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8411 -409.94013 -409.94013 32.515333 -9.8746214 1.2008531 106.21977 -409.94013 0 8412 -409.94013 -409.94013 32.515333 -9.8746214 1.2008531 106.21977 -409.94013 0 Loop time of 0.0172222 on 1 procs for 1 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.940131843 -409.940131843 -409.940131843 Force two-norm initial, final = 0.0995207 0.0995207 Force max component initial, final = 0.091257 0.091257 Final line search alpha, max atom move = 8.36034e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013842 | 0.013842 | 0.013842 | 0.0 | 80.37 Neigh | 0.001308 | 0.001308 | 0.001308 | 0.0 | 7.59 Comm | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001525 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 8412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8412 -409.94948 -409.94948 -52.029866 -8.6384139 -32.259111 -115.19207 -409.94948 0 8414 -409.94949 -409.94949 23.839107 45.590619 31.477651 -5.5509493 -409.94949 0 Loop time of 0.017709 on 1 procs for 2 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.949475401 -409.949490235 -409.949490235 Force two-norm initial, final = 0.108665 0.0589278 Force max component initial, final = 0.0989654 0.0391664 Final line search alpha, max atom move = 2.04141e-06 7.99547e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014897 | 0.014897 | 0.014897 | 0.0 | 84.12 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 4.21 Comm | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001527 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 8414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8414 -409.96655 -409.96655 -115.58561 51.599918 -19.478688 -378.87805 -409.96655 0 8427 -409.96739 -409.96739 -0.25793185 -28.515664 -0.53886736 28.280736 -409.96739 0 Loop time of 0.0322051 on 1 procs for 13 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.966548911 -409.967387706 -409.967387706 Force two-norm initial, final = 0.348272 0.049587 Force max component initial, final = 0.325489 0.0244921 Final line search alpha, max atom move = 3.47626e-06 8.51411e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024089 | 0.024089 | 0.024089 | 0.0 | 74.80 Neigh | 0.0045042 | 0.0045042 | 0.0045042 | 0.0 | 13.99 Comm | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.002485 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 8427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8427 -409.99447 -409.99447 -180.09065 -9.923542 -51.291825 -479.05658 -409.99447 0 8442 -409.99551 -409.99551 19.265333 78.601168 -70.33907 49.5339 -409.99551 0 Loop time of 0.035593 on 1 procs for 15 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.994465081 -409.995512248 -409.995512248 Force two-norm initial, final = 0.428635 0.112528 Force max component initial, final = 0.411494 0.067504 Final line search alpha, max atom move = 5.00323e-07 3.37738e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026516 | 0.026516 | 0.026516 | 0.0 | 74.50 Neigh | 0.005089 | 0.005089 | 0.005089 | 0.0 | 14.30 Comm | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002725 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 8442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8442 -410.0326 -410.0326 -183.95256 104.08206 -106.3643 -549.57543 -410.0326 0 8459 -410.03519 -410.03519 98.829849 63.106116 42.004288 191.37914 -410.03519 0 Loop time of 0.039988 on 1 procs for 17 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.032603192 -410.035185485 -410.035185485 Force two-norm initial, final = 0.521598 0.181753 Force max component initial, final = 0.471981 0.164373 Final line search alpha, max atom move = 3.11095e-07 5.11356e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029693 | 0.029693 | 0.029693 | 0.0 | 74.26 Neigh | 0.0056007 | 0.0056007 | 0.0056007 | 0.0 | 14.01 Comm | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.003294 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 8459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8459 -410.08328 -410.08328 -121.87198 86.953663 31.773034 -484.34264 -410.08328 0 8500 -410.08723 -410.08723 64.597135 49.980804 53.304797 90.505804 -410.08723 0 Loop time of 0.0759821 on 1 procs for 41 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.083282506 -410.087233406 -410.087233406 Force two-norm initial, final = 0.458407 0.105145 Force max component initial, final = 0.415841 0.077713 Final line search alpha, max atom move = 7.95712e-07 6.18372e-08 Iterations, force evaluations = 41 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049295 | 0.049295 | 0.049295 | 0.0 | 64.88 Neigh | 0.018399 | 0.018399 | 0.018399 | 0.0 | 24.22 Comm | 0.0030353 | 0.0030353 | 0.0030353 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.08 Other | | 0.005192 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8500 -410.14552 -410.14552 -157.51153 96.588751 65.036737 -634.16009 -410.14552 0 8512 -410.14805 -410.14805 125.27816 99.992979 179.81808 96.023433 -410.14805 0 Loop time of 0.031462 on 1 procs for 12 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.145519105 -410.148048407 -410.148048407 Force two-norm initial, final = 0.589345 0.200354 Force max component initial, final = 0.544352 0.154313 Final line search alpha, max atom move = 2.23825e-07 3.45391e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02229 | 0.02229 | 0.02229 | 0.0 | 70.85 Neigh | 0.0058877 | 0.0058877 | 0.0058877 | 0.0 | 18.71 Comm | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002136 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 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 : 8512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8512 -410.21092 -410.21092 -76.912373 205.18862 196.68881 -632.61455 -410.21092 0 8534 -410.21465 -410.21465 41.905404 116.86605 32.456965 -23.606801 -410.21465 0 Loop time of 0.04742 on 1 procs for 22 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.210919569 -410.214653783 -410.214653783 Force two-norm initial, final = 0.63424 0.124364 Force max component initial, final = 0.542885 0.100268 Final line search alpha, max atom move = 3.89406e-07 3.90448e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0327 | 0.0327 | 0.0327 | 0.0 | 68.96 Neigh | 0.0094924 | 0.0094924 | 0.0094924 | 0.0 | 20.02 Comm | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.13 Other | | 0.003441 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8534 -410.27783 -410.27783 -143.16607 275.86281 36.80053 -742.16156 -410.27783 0 8543 -410.28023 -410.28023 12.550831 79.467831 -11.971783 -29.843556 -410.28023 0 Loop time of 0.025913 on 1 procs for 9 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.277828605 -410.280234762 -410.280234762 Force two-norm initial, final = 0.705638 0.127213 Force max component initial, final = 0.636807 0.0681619 Final line search alpha, max atom move = 5.59652e-07 3.8147e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020103 | 0.020103 | 0.020103 | 0.0 | 77.58 Neigh | 0.0029023 | 0.0029023 | 0.0029023 | 0.0 | 11.20 Comm | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.002016 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 8543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8543 -410.33731 -410.33731 -179.39668 205.37984 -27.197008 -716.37288 -410.33731 0 8574 -410.34407 -410.34407 86.082187 134.6821 25.937326 97.627134 -410.34407 0 Loop time of 0.0494111 on 1 procs for 31 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.337305454 -410.344069942 -410.344069942 Force two-norm initial, final = 0.66725 0.158125 Force max component initial, final = 0.614585 0.115492 Final line search alpha, max atom move = 3.09718e-07 3.57701e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033487 | 0.033487 | 0.033487 | 0.0 | 67.77 Neigh | 0.010549 | 0.010549 | 0.010549 | 0.0 | 21.35 Comm | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.07 Other | | 0.003399 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 29 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 : 8574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8574 -410.39288 -410.39288 -138.87721 152.81177 -7.8784014 -561.56499 -410.39288 0 8577 -410.39299 -410.39299 74.614339 114.44789 71.059419 38.335705 -410.39299 0 Loop time of 0.017787 on 1 procs for 3 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.392879893 -410.392988834 -410.392988834 Force two-norm initial, final = 0.530053 0.214256 Force max component initial, final = 0.481652 0.0981329 Final line search alpha, max atom move = 1.94364e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015043 | 0.015043 | 0.015043 | 0.0 | 84.58 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 4.03 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001456 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 8577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8577 -410.42596 -410.42596 -145.41907 20.050115 38.381202 -494.68852 -410.42596 0 8596 -410.43412 -410.43412 23.982125 118.41809 -55.223918 8.752206 -410.43412 0 Loop time of 0.037647 on 1 procs for 19 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.425959739 -410.434124279 -410.434124279 Force two-norm initial, final = 0.525006 0.144461 Force max component initial, final = 0.424223 0.101526 Final line search alpha, max atom move = 3.75736e-07 3.8147e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026186 | 0.026186 | 0.026186 | 0.0 | 69.56 Neigh | 0.0073316 | 0.0073316 | 0.0073316 | 0.0 | 19.47 Comm | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002665 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8596 -410.45427 -410.45427 -161.46363 -34.393737 -54.741394 -395.25577 -410.45427 0 8600 -410.45464 -410.45464 549.10901 493.05781 534.83948 619.42975 -410.45464 0 8625 -410.45911 -410.45911 92.107073 -52.022509 312.46029 15.883438 -410.45911 0 Loop time of 0.051851 on 1 procs for 29 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45426951 -410.459106692 -410.459106692 Force two-norm initial, final = 0.367192 0.280721 Force max component initial, final = 0.338888 0.267894 Final line search alpha, max atom move = 7.93216e-08 2.12497e-08 Iterations, force evaluations = 29 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03705 | 0.03705 | 0.03705 | 0.0 | 71.46 Neigh | 0.0088325 | 0.0088325 | 0.0088325 | 0.0 | 17.03 Comm | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 3.73 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003967 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8625 -410.46132 -410.46132 -9.7902079 -210.25585 367.37744 -186.49222 -410.46132 0 8637 -410.46291 -410.46291 62.076217 122.56287 78.51809 -14.852313 -410.46291 0 Loop time of 0.025825 on 1 procs for 12 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.461319172 -410.462907909 -410.462907909 Force two-norm initial, final = 0.405857 0.147506 Force max component initial, final = 0.314914 0.105078 Final line search alpha, max atom move = 3.62173e-07 3.80565e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019965 | 0.019965 | 0.019965 | 0.0 | 77.31 Neigh | 0.0028684 | 0.0028684 | 0.0028684 | 0.0 | 11.11 Comm | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002092 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8637 -410.44591 -410.44591 46.557171 -39.193904 178.38864 0.47677916 -410.44591 0 8666 -410.44591 -410.44591 45.228276 -39.899201 175.93504 -0.35101243 -410.44591 0 Loop time of 0.0572979 on 1 procs for 29 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445909463 -410.445909706 -410.445909706 Force two-norm initial, final = 0.173917 0.172188 Force max component initial, final = 0.152904 0.150801 Final line search alpha, max atom move = 0.0165781 0.0025 Iterations, force evaluations = 29 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050153 | 0.050153 | 0.050153 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.09 Other | | 0.005419 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8666 -410.41123 -410.41123 90.30574 -232.86372 292.36796 211.41298 -410.41123 0 8676 -410.41199 -410.41199 35.244955 -13.852733 83.471384 36.116213 -410.41199 0 Loop time of 0.023603 on 1 procs for 10 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.411226816 -410.411993378 -410.411993378 Force two-norm initial, final = 0.386276 0.104028 Force max component initial, final = 0.250601 0.0715383 Final line search alpha, max atom move = 5.83587e-07 4.17488e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018988 | 0.018988 | 0.018988 | 0.0 | 80.45 Neigh | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 7.91 Comm | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001939 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8676 -410.36399 -410.36399 120.8403 -229.64452 188.02381 404.1416 -410.36399 0 8691 -410.36518 -410.36518 62.128624 144.47388 141.16167 -99.249676 -410.36518 0 Loop time of 0.044071 on 1 procs for 15 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 = -410.363985692 -410.365178735 -410.365178735 Force two-norm initial, final = 0.446566 0.198667 Force max component initial, final = 0.346424 0.123886 Final line search alpha, max atom move = 3.07919e-07 3.8147e-08 Iterations, force evaluations = 15 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032882 | 0.032882 | 0.032882 | 0.0 | 74.61 Neigh | 0.0058458 | 0.0058458 | 0.0058458 | 0.0 | 13.26 Comm | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.003684 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 8691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8691 -410.33166 -410.33166 307.30799 255.83108 161.77104 504.32185 -410.33166 0 8693 -410.33167 -410.33167 121.38197 81.864488 4.6012498 277.68016 -410.33167 0 Loop time of 0.0255649 on 1 procs for 2 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.331659342 -410.331667271 -410.331667271 Force two-norm initial, final = 0.529229 0.295628 Force max component initial, final = 0.432323 0.238052 Final line search alpha, max atom move = 8.01231e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019948 | 0.019948 | 0.019948 | 0.0 | 78.03 Neigh | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 9.25 Comm | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.002401 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8693 -410.26816 -410.26816 259.56512 -126.17936 58.766535 846.10819 -410.26816 0 8700 -410.27275 -410.27275 198.41909 41.68253 224.35709 329.21765 -410.27275 0 8708 -410.27391 -410.27391 56.018509 39.63298 42.740073 85.682473 -410.27391 0 Loop time of 0.0290558 on 1 procs for 15 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.268160859 -410.273911623 -410.273911623 Force two-norm initial, final = 0.805368 0.120601 Force max component initial, final = 0.725414 0.0734444 Final line search alpha, max atom move = 5.82163e-07 4.27566e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021438 | 0.021438 | 0.021438 | 0.0 | 73.78 Neigh | 0.0044103 | 0.0044103 | 0.0044103 | 0.0 | 15.18 Comm | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 3.55 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002141 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8708 -410.21239 -410.21239 236.39192 -79.994634 67.274325 721.89608 -410.21239 0 8727 -410.21644 -410.21644 28.190999 18.499624 51.919734 14.153638 -410.21644 0 Loop time of 0.0371921 on 1 procs for 19 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.212388584 -410.216443246 -410.216443246 Force two-norm initial, final = 0.670597 0.0994769 Force max component initial, final = 0.61904 0.0445343 Final line search alpha, max atom move = 8.56575e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025074 | 0.025074 | 0.025074 | 0.0 | 67.42 Neigh | 0.0080631 | 0.0080631 | 0.0080631 | 0.0 | 21.68 Comm | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002542 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8727 -410.16252 -410.16252 231.60964 -34.802356 57.030326 672.60094 -410.16252 0 8755 -410.16624 -410.16624 67.307186 30.731512 88.343037 82.847009 -410.16624 0 Loop time of 0.0622971 on 1 procs for 28 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.162520175 -410.166238278 -410.166238278 Force two-norm initial, final = 0.604517 0.113281 Force max component initial, final = 0.57689 0.0757934 Final line search alpha, max atom move = 5.13048e-07 3.88857e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041844 | 0.041844 | 0.041844 | 0.0 | 67.17 Neigh | 0.013214 | 0.013214 | 0.013214 | 0.0 | 21.21 Comm | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.08 Other | | 0.004788 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 8755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8755 -410.12281 -410.12281 267.7415 9.8070334 78.500562 714.91691 -410.12281 0 8762 -410.12405 -410.12405 233.9717 216.12925 221.85689 263.92895 -410.12405 0 Loop time of 0.0330889 on 1 procs for 7 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.122810193 -410.124052676 -410.124052676 Force two-norm initial, final = 0.639305 0.355676 Force max component initial, final = 0.613299 0.226366 Final line search alpha, max atom move = 6.27445e-08 1.42032e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023336 | 0.023336 | 0.023336 | 0.0 | 70.53 Neigh | 0.006567 | 0.006567 | 0.006567 | 0.0 | 19.85 Comm | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.00204 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 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 : 8762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8762 -410.09049 -410.09049 424.36648 224.72456 202.46388 845.911 -410.09049 0 8782 -410.09346 -410.09346 82.528617 61.892575 98.358334 87.334941 -410.09346 0 Loop time of 0.0474389 on 1 procs for 20 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.090485048 -410.093460565 -410.093460565 Force two-norm initial, final = 0.789474 0.142845 Force max component initial, final = 0.725719 0.0844163 Final line search alpha, max atom move = 4.1963e-07 3.54236e-08 Iterations, force evaluations = 20 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031204 | 0.031204 | 0.031204 | 0.0 | 65.78 Neigh | 0.011101 | 0.011101 | 0.011101 | 0.0 | 23.40 Comm | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003266 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8782 -410.07185 -410.07185 243.90218 102.31502 76.979056 552.41245 -410.07185 0 8783 -410.07185 -410.07185 243.90218 102.31502 76.979056 552.41245 -410.07185 0 Loop time of 0.0207479 on 1 procs for 1 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.071848509 -410.071848509 -410.071848509 Force two-norm initial, final = 0.499471 0.499471 Force max component initial, final = 0.474073 0.474073 Final line search alpha, max atom move = 4.02332e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017536 | 0.017536 | 0.017536 | 0.0 | 84.52 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 3.64 Comm | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001813 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 8783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8783 -410.05977 -410.05977 364.41867 153.91003 60.961704 878.38426 -410.05977 0 8790 -410.0619 -410.0619 112.88338 127.1143 150.32313 61.212715 -410.0619 0 Loop time of 0.032176 on 1 procs for 7 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.059771632 -410.061901997 -410.061901997 Force two-norm initial, final = 0.788382 0.211414 Force max component initial, final = 0.753818 0.129059 Final line search alpha, max atom move = 1.81463e-07 2.34194e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022963 | 0.022963 | 0.022963 | 0.0 | 71.37 Neigh | 0.0052803 | 0.0052803 | 0.0052803 | 0.0 | 16.41 Comm | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002726 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 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 : 8790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8790 -410.0608 -410.0608 159.03405 160.7878 147.63436 168.68 -410.0608 0 8791 -410.0608 -410.0608 159.03405 160.7878 147.63436 168.68 -410.0608 0 Loop time of 0.016758 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.060795191 -410.060795191 -410.060795191 Force two-norm initial, final = 0.261419 0.261419 Force max component initial, final = 0.144796 0.144796 Final line search alpha, max atom move = 1.31727e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014133 | 0.014133 | 0.014133 | 0.0 | 84.34 Neigh | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 4.49 Comm | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001363 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8791 -410.06904 -410.06904 127.11155 162.34862 158.34001 60.646022 -410.06904 0 8800 -410.06905 -410.06905 69.863052 98.182495 95.006411 16.40025 -410.06905 0 8812 -410.06905 -410.06905 69.862577 98.181945 95.005869 16.399916 -410.06905 0 Loop time of 0.052758 on 1 procs for 21 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 = -410.069044449 -410.069046786 -410.069046786 Force two-norm initial, final = 0.23608 0.170323 Force max component initial, final = 0.139361 0.084282 Final line search alpha, max atom move = 0.0296623 0.0025 Iterations, force evaluations = 21 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045641 | 0.045641 | 0.045641 | 0.0 | 86.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 3.01 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.11 Other | | 0.00545 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8812 -410.08613 -410.08613 -26.218929 83.74846 115.87972 -278.28497 -410.08613 0 8828 -410.0879 -410.0879 89.481031 38.705232 138.52176 91.216107 -410.0879 0 Loop time of 0.0337381 on 1 procs for 16 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.086128543 -410.087898713 -410.087898713 Force two-norm initial, final = 0.320515 0.152934 Force max component initial, final = 0.238892 0.118897 Final line search alpha, max atom move = 2.98995e-07 3.55495e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026925 | 0.026925 | 0.026925 | 0.0 | 79.80 Neigh | 0.0028532 | 0.0028532 | 0.0028532 | 0.0 | 8.46 Comm | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.00284 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8828 -410.11404 -410.11404 -48.171253 37.019282 162.03547 -343.56852 -410.11404 0 8830 -410.11412 -410.11412 75.207523 63.152677 95.892045 66.577847 -410.11412 0 Loop time of 0.0168939 on 1 procs for 2 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.11404073 -410.114120457 -410.114120457 Force two-norm initial, final = 0.344738 0.15578 Force max component initial, final = 0.294897 0.0822914 Final line search alpha, max atom move = 3.75259e-07 3.08806e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014103 | 0.014103 | 0.014103 | 0.0 | 83.48 Neigh | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 4.87 Comm | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.13 Other | | 0.001435 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 8830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -410.14759 -410.14759 -82.614825 83.768078 113.33757 -444.95012 -410.14759 0 8839 -410.15028 -410.15028 22.950568 -0.99780875 31.932046 37.917468 -410.15028 0 Loop time of 0.030226 on 1 procs for 9 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.147593287 -410.150281127 -410.150281127 Force two-norm initial, final = 0.465205 0.0910433 Force max component initial, final = 0.381881 0.0325469 Final line search alpha, max atom move = 1.17206e-06 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022732 | 0.022732 | 0.022732 | 0.0 | 75.21 Neigh | 0.0041239 | 0.0041239 | 0.0041239 | 0.0 | 13.64 Comm | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002289 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 8839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8839 -410.19297 -410.19297 -156.21068 32.182996 39.766437 -540.58148 -410.19297 0 8849 -410.19559 -410.19559 164.77731 216.12744 88.623453 189.58104 -410.19559 0 Loop time of 0.032325 on 1 procs for 10 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.192972199 -410.195591965 -410.195591965 Force two-norm initial, final = 0.497746 0.261942 Force max component initial, final = 0.463896 0.185427 Final line search alpha, max atom move = 1.02863e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022912 | 0.022912 | 0.022912 | 0.0 | 70.88 Neigh | 0.0059304 | 0.0059304 | 0.0059304 | 0.0 | 18.35 Comm | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002285 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 8849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8849 -410.24556 -410.24556 -24.710227 259.47266 83.864247 -417.46759 -410.24556 0 8857 -410.24749 -410.24749 40.391075 -0.35114374 3.4974347 118.02693 -410.24749 0 Loop time of 0.0246351 on 1 procs for 8 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.245560954 -410.247491231 -410.247491231 Force two-norm initial, final = 0.468808 0.131452 Force max component initial, final = 0.358151 0.10128 Final line search alpha, max atom move = 3.80713e-07 3.85587e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019036 | 0.019036 | 0.019036 | 0.0 | 77.27 Neigh | 0.0029922 | 0.0029922 | 0.0029922 | 0.0 | 12.15 Comm | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001755 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8857 -410.30115 -410.30115 -139.08734 79.132188 -17.176749 -479.21745 -410.30115 0 8865 -410.30386 -410.30386 29.810164 72.373025 -59.802479 76.859948 -410.30386 0 Loop time of 0.02402 on 1 procs for 8 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 = -410.301154686 -410.303861714 -410.303861714 Force two-norm initial, final = 0.460799 0.146713 Force max component initial, final = 0.411096 0.0659422 Final line search alpha, max atom move = 4.88129e-07 3.21883e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018558 | 0.018558 | 0.018558 | 0.0 | 77.26 Neigh | 0.0029926 | 0.0029926 | 0.0029926 | 0.0 | 12.46 Comm | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001682 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 8865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8865 -410.35696 -410.35696 -119.06181 215.02321 -100.60563 -471.603 -410.35696 0 8895 -410.36112 -410.36112 -25.477489 -12.059091 12.232872 -76.606248 -410.36112 0 Loop time of 0.0498929 on 1 procs for 30 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.356960964 -410.361122121 -410.361122121 Force two-norm initial, final = 0.479076 0.0768524 Force max component initial, final = 0.404505 0.0657149 Final line search alpha, max atom move = 2.38285e-06 1.56589e-07 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035603 | 0.035603 | 0.035603 | 0.0 | 71.36 Neigh | 0.0089936 | 0.0089936 | 0.0089936 | 0.0 | 18.03 Comm | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003489 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 8895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8895 -410.40759 -410.40759 -155.37913 146.76286 -54.74923 -558.15102 -410.40759 0 8900 -410.40774 -410.40774 63.215085 -312.01266 67.018291 434.63962 -410.40774 0 8904 -410.40871 -410.40871 60.332621 19.380482 55.012633 106.60475 -410.40871 0 Loop time of 0.0278111 on 1 procs for 9 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 = -410.407587736 -410.408705095 -410.408705095 Force two-norm initial, final = 0.517549 0.121444 Force max component initial, final = 0.478699 0.0914451 Final line search alpha, max atom move = 4.69833e-07 4.29639e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022509 | 0.022509 | 0.022509 | 0.0 | 80.94 Neigh | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 8.14 Comm | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 3.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002112 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8904 -410.44249 -410.44249 -58.801002 126.25041 -27.887293 -274.76612 -410.44249 0 8912 -410.44362 -410.44362 30.181903 109.60508 -7.819478 -11.239889 -410.44362 0 Loop time of 0.032088 on 1 procs for 8 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 = -410.442490262 -410.443624476 -410.443624476 Force two-norm initial, final = 0.284212 0.121651 Force max component initial, final = 0.235613 0.093974 Final line search alpha, max atom move = 8.40925e-07 7.90251e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024847 | 0.024847 | 0.024847 | 0.0 | 77.43 Neigh | 0.0035806 | 0.0035806 | 0.0035806 | 0.0 | 11.16 Comm | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002567 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8912 -410.46148 -410.46148 -56.743797 166.5731 -83.02281 -253.78168 -410.46148 0 8915 -410.46151 -410.46151 75.726062 115.65807 46.30205 65.218064 -410.46151 0 Loop time of 0.0227518 on 1 procs for 3 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.461484469 -410.461506591 -410.461506591 Force two-norm initial, final = 0.279683 0.141227 Force max component initial, final = 0.217603 0.0991496 Final line search alpha, max atom move = 3.84742e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019103 | 0.019103 | 0.019103 | 0.0 | 83.96 Neigh | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 4.28 Comm | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001999 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8915 -410.46064 -410.46064 66.729481 161.88913 11.970961 26.328356 -410.46064 0 8916 -410.46064 -410.46064 66.729481 161.88913 11.970961 26.328356 -410.46064 0 Loop time of 0.015101 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460643527 -410.460643527 -410.460643527 Force two-norm initial, final = 0.160214 0.160214 Force max component initial, final = 0.138797 0.138797 Final line search alpha, max atom move = 2.74841e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013437 | 0.013437 | 0.013437 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001244 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 8916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8916 -410.44076 -410.44076 145.28086 206.52092 25.826654 203.495 -410.44076 0 8919 -410.44076 -410.44076 132.11643 191.89796 15.938965 188.51236 -410.44076 0 Loop time of 0.0210991 on 1 procs for 3 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440760745 -410.440762485 -410.440762485 Force two-norm initial, final = 0.265799 0.24848 Force max component initial, final = 0.177062 0.164526 Final line search alpha, max atom move = 1.1593e-07 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016548 | 0.016548 | 0.016548 | 0.0 | 78.43 Neigh | 0.002243 | 0.002243 | 0.002243 | 0.0 | 10.63 Comm | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001538 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8919 -410.40245 -410.40245 268.52499 187.73541 61.8316 556.00795 -410.40245 0 8920 -410.40245 -410.40245 268.52499 187.73541 61.8316 556.00795 -410.40245 0 Loop time of 0.018177 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.402448485 -410.402448485 -410.402448485 Force two-norm initial, final = 0.539545 0.539545 Force max component initial, final = 0.476701 0.476701 Final line search alpha, max atom move = 4.00114e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014875 | 0.014875 | 0.014875 | 0.0 | 81.83 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 6.53 Comm | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001541 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8920 -410.34711 -410.34711 421.07314 78.618587 112.97389 1071.6269 -410.34711 0 8930 -410.35188 -410.35188 84.425242 77.785762 77.278302 98.211662 -410.35188 0 Loop time of 0.0315969 on 1 procs for 10 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.347108642 -410.351875044 -410.351875044 Force two-norm initial, final = 0.987783 0.158179 Force max component initial, final = 0.918775 0.0841861 Final line search alpha, max atom move = 2.98226e-07 2.51065e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024452 | 0.024452 | 0.024452 | 0.0 | 77.39 Neigh | 0.0037634 | 0.0037634 | 0.0037634 | 0.0 | 11.91 Comm | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002298 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8930 -410.28731 -410.28731 221.21035 -125.0251 105.02779 683.62837 -410.28731 0 8949 -410.29015 -410.29015 85.095322 239.80088 -7.6167548 23.101841 -410.29015 0 Loop time of 0.0399609 on 1 procs for 19 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.287310745 -410.290147325 -410.290147325 Force two-norm initial, final = 0.632659 0.208605 Force max component initial, final = 0.586281 0.205752 Final line search alpha, max atom move = 1.96774e-07 4.04866e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028798 | 0.028798 | 0.028798 | 0.0 | 72.07 Neigh | 0.0069766 | 0.0069766 | 0.0069766 | 0.0 | 17.46 Comm | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002752 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 8949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8949 -410.22001 -410.22001 227.59001 20.575808 -8.6296944 670.82391 -410.22001 0 8969 -410.22205 -410.22205 19.573995 26.453629 -18.92455 51.192907 -410.22205 0 Loop time of 0.0482259 on 1 procs for 20 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.220011557 -410.222047113 -410.222047113 Force two-norm initial, final = 0.604804 0.0685661 Force max component initial, final = 0.575375 0.0439033 Final line search alpha, max atom move = 1.87692e-06 8.24028e-08 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031431 | 0.031431 | 0.031431 | 0.0 | 65.17 Neigh | 0.011589 | 0.011589 | 0.011589 | 0.0 | 24.03 Comm | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.07 Other | | 0.00334 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8969 -410.15197 -410.15197 193.44853 -128.15115 -40.67981 749.17656 -410.15197 0 8982 -410.15434 -410.15434 188.78972 257.69297 224.121 84.555179 -410.15434 0 Loop time of 0.035413 on 1 procs for 13 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.151970907 -410.154338597 -410.154338597 Force two-norm initial, final = 0.68012 0.307875 Force max component initial, final = 0.642701 0.221133 Final line search alpha, max atom move = 1.05847e-07 2.34062e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025266 | 0.025266 | 0.025266 | 0.0 | 71.35 Neigh | 0.0063515 | 0.0063515 | 0.0063515 | 0.0 | 17.94 Comm | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002544 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 8982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8982 -410.08966 -410.08966 391.19288 174.45818 195.97315 803.14731 -410.08966 0 8983 -410.08966 -410.08966 391.19288 174.45818 195.97315 803.14731 -410.08966 0 Loop time of 0.021863 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.089662791 -410.089662791 -410.089662791 Force two-norm initial, final = 0.763598 0.763598 Force max component initial, final = 0.689035 0.689035 Final line search alpha, max atom move = 1.38407e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017753 | 0.017753 | 0.017753 | 0.0 | 81.20 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 7.20 Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001855 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 8983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8983 -410.03123 -410.03123 606.49385 121.3901 171.26121 1526.8302 -410.03123 0 9000 -410.04187 -410.04187 -437.11977 -426.01631 -492.99552 -392.34748 -410.04187 0 9029 -410.04462 -410.04462 37.232546 43.146265 43.358211 25.193163 -410.04462 0 Loop time of 0.0741451 on 1 procs for 46 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.031227959 -410.044620088 -410.044620088 Force two-norm initial, final = 1.39126 0.088907 Force max component initial, final = 1.3099 0.0372229 Final line search alpha, max atom move = 1.02482e-06 3.8147e-08 Iterations, force evaluations = 46 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053395 | 0.053395 | 0.053395 | 0.0 | 72.01 Neigh | 0.012523 | 0.012523 | 0.012523 | 0.0 | 16.89 Comm | 0.0025759 | 0.0025759 | 0.0025759 | 0.0 | 3.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.09 Other | | 0.005564 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 9029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9029 -410.00417 -410.00417 238.92245 28.492948 45.456047 642.81836 -410.00417 0 9054 -410.00758 -410.00758 37.386598 45.384841 37.868581 28.906374 -410.00758 0 Loop time of 0.055541 on 1 procs for 25 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.004166752 -410.007577092 -410.007577092 Force two-norm initial, final = 0.588642 0.0774116 Force max component initial, final = 0.551799 0.0389694 Final line search alpha, max atom move = 1.0794e-06 4.20638e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03594 | 0.03594 | 0.03594 | 0.0 | 64.71 Neigh | 0.013397 | 0.013397 | 0.013397 | 0.0 | 24.12 Comm | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.004049 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9054 -409.98024 -409.98024 218.55284 61.528373 56.768352 537.36178 -409.98024 0 9068 -409.98198 -409.98198 48.616238 52.498486 52.64697 40.703259 -409.98198 0 Loop time of 0.0318952 on 1 procs for 14 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.980236861 -409.981977827 -409.981977827 Force two-norm initial, final = 0.492104 0.113511 Force max component initial, final = 0.46138 0.0452131 Final line search alpha, max atom move = 6.26018e-07 2.83042e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022377 | 0.022377 | 0.022377 | 0.0 | 70.16 Neigh | 0.0060906 | 0.0060906 | 0.0060906 | 0.0 | 19.10 Comm | 0.001157 | 0.001157 | 0.001157 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.00224 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9068 -409.96606 -409.96606 192.73315 94.414603 76.582886 407.20196 -409.96606 0 9097 -409.96906 -409.96906 85.464468 125.96507 190.34951 -59.92118 -409.96906 0 Loop time of 0.047107 on 1 procs for 29 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.966064765 -409.969061207 -409.969061207 Force two-norm initial, final = 0.398664 0.22008 Force max component initial, final = 0.349686 0.163503 Final line search alpha, max atom move = 2.00793e-07 3.28303e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033173 | 0.033173 | 0.033173 | 0.0 | 70.42 Neigh | 0.008925 | 0.008925 | 0.008925 | 0.0 | 18.95 Comm | 0.001734 | 0.001734 | 0.001734 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003242 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 9097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9097 -409.96379 -409.96379 157.65587 162.38583 205.35134 105.23043 -409.96379 0 9100 -409.96379 -409.96379 126.12379 129.85393 170.44082 78.076618 -409.96379 0 9111 -409.96379 -409.96379 126.015 129.74151 170.31886 77.984644 -409.96379 0 Loop time of 0.0286741 on 1 procs for 14 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 = -409.963785124 -409.963788597 -409.963788597 Force two-norm initial, final = 0.256217 0.212641 Force max component initial, final = 0.176372 0.146285 Final line search alpha, max atom move = 0.0170899 0.0025 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025299 | 0.025299 | 0.025299 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 2.81 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002523 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9111 -409.96675 -409.96675 115.7332 142.48494 165.39953 39.315122 -409.96675 0 9112 -409.96675 -409.96675 115.7332 142.48494 165.39953 39.315122 -409.96675 0 Loop time of 0.0222008 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.96674999 -409.96674999 -409.96674999 Force two-norm initial, final = 0.207199 0.207199 Force max component initial, final = 0.142061 0.142061 Final line search alpha, max atom move = 2.68524e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019464 | 0.019464 | 0.019464 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.0021 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9112 -409.97787 -409.97787 25.853422 133.49798 141.77835 -197.71606 -409.97787 0 9118 -409.9782 -409.9782 41.15397 60.707501 43.693261 19.061148 -409.9782 0 Loop time of 0.0281742 on 1 procs for 6 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.977874314 -409.978199458 -409.978199458 Force two-norm initial, final = 0.256334 0.0805634 Force max component initial, final = 0.169818 0.0521379 Final line search alpha, max atom move = 1.36659e-06 7.1251e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019179 | 0.019179 | 0.019179 | 0.0 | 68.07 Neigh | 0.0056951 | 0.0056951 | 0.0056951 | 0.0 | 20.21 Comm | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002169 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 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 : 9118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9118 -409.99809 -409.99809 -103.72107 55.092167 11.213115 -377.4685 -409.99809 0 9135 -409.99891 -409.99891 27.808082 26.625844 26.15981 30.638593 -409.99891 0 Loop time of 0.037739 on 1 procs for 17 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.998085328 -409.998911657 -409.998911657 Force two-norm initial, final = 0.3427 0.0589386 Force max component initial, final = 0.324198 0.0263165 Final line search alpha, max atom move = 1.96614e-06 5.17418e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025811 | 0.025811 | 0.025811 | 0.0 | 68.39 Neigh | 0.0078781 | 0.0078781 | 0.0078781 | 0.0 | 20.88 Comm | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002587 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 21 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 : 9135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9135 -410.02896 -410.02896 -148.53955 41.407753 -0.45087653 -486.57552 -410.02896 0 9149 -410.02983 -410.02983 13.272953 -21.028811 27.172909 33.67476 -410.02983 0 Loop time of 0.0310819 on 1 procs for 14 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.028956148 -410.029826571 -410.029826571 Force two-norm initial, final = 0.435735 0.062253 Force max component initial, final = 0.417848 0.0289217 Final line search alpha, max atom move = 2.5345e-06 7.33019e-08 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022343 | 0.022343 | 0.022343 | 0.0 | 71.89 Neigh | 0.0053322 | 0.0053322 | 0.0053322 | 0.0 | 17.16 Comm | 0.001086 | 0.001086 | 0.001086 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002292 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 9149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9149 -410.06962 -410.06962 -180.04798 8.6482564 14.922978 -563.71517 -410.06962 0 9159 -410.07117 -410.07117 46.113277 40.433484 41.282407 56.623941 -410.07117 0 Loop time of 0.034791 on 1 procs for 10 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.069616986 -410.071173184 -410.071173184 Force two-norm initial, final = 0.516659 0.101793 Force max component initial, final = 0.484017 0.0486229 Final line search alpha, max atom move = 7.84548e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024669 | 0.024669 | 0.024669 | 0.0 | 70.91 Neigh | 0.0061851 | 0.0061851 | 0.0061851 | 0.0 | 17.78 Comm | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.00264 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159 -410.1203 -410.1203 -159.78546 71.751628 46.876154 -597.98415 -410.1203 0 9171 -410.12355 -410.12355 127.97916 -93.233035 239.30611 237.86441 -410.12355 0 Loop time of 0.0337272 on 1 procs for 12 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.120302358 -410.123552563 -410.123552563 Force two-norm initial, final = 0.552371 0.307405 Force max component initial, final = 0.51333 0.205388 Final line search alpha, max atom move = 9.50395e-08 1.952e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02339 | 0.02339 | 0.02339 | 0.0 | 69.35 Neigh | 0.0068555 | 0.0068555 | 0.0068555 | 0.0 | 20.33 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002224 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 9171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9171 -410.18047 -410.18047 -75.575798 -40.216308 258.41702 -444.92811 -410.18047 0 9200 -410.18522 -410.18522 23.581525 -7.8362988 18.069828 60.511044 -410.18522 0 9201 -410.18522 -410.18522 23.581525 -7.8362988 18.069828 60.511044 -410.18522 0 Loop time of 0.0628412 on 1 procs for 30 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.180468393 -410.185221639 -410.185221639 Force two-norm initial, final = 0.496503 0.0709294 Force max component initial, final = 0.381841 0.0519389 Final line search alpha, max atom move = 2.08973e-06 1.08538e-07 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047557 | 0.047557 | 0.047557 | 0.0 | 75.68 Neigh | 0.00826 | 0.00826 | 0.00826 | 0.0 | 13.14 Comm | 0.002053 | 0.002053 | 0.002053 | 0.0 | 3.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.004905 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9201 -410.24753 -410.24753 -160.21756 113.66068 34.823289 -629.13666 -410.24753 0 9209 -410.24945 -410.24945 12.164309 30.952695 -50.247075 55.787309 -410.24945 0 Loop time of 0.0254149 on 1 procs for 8 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.247528502 -410.249452739 -410.249452739 Force two-norm initial, final = 0.584312 0.107322 Force max component initial, final = 0.539858 0.0478809 Final line search alpha, max atom move = 7.23678e-07 3.46504e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018992 | 0.018992 | 0.018992 | 0.0 | 74.73 Neigh | 0.003757 | 0.003757 | 0.003757 | 0.0 | 14.78 Comm | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001753 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 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 : 9209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9209 -410.30899 -410.30899 -151.71529 191.5075 -51.011193 -595.64217 -410.30899 0 9231 -410.31282 -410.31282 145.29932 64.392072 222.99977 148.50611 -410.31282 0 Loop time of 0.0449512 on 1 procs for 22 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.308986338 -410.312822223 -410.312822223 Force two-norm initial, final = 0.575768 0.253019 Force max component initial, final = 0.511036 0.191303 Final line search alpha, max atom move = 9.97028e-08 1.90735e-08 Iterations, force evaluations = 22 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034779 | 0.034779 | 0.034779 | 0.0 | 77.37 Neigh | 0.0050137 | 0.0050137 | 0.0050137 | 0.0 | 11.15 Comm | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003582 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 9231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9231 -410.36509 -410.36509 -27.419184 186.56342 195.33569 -464.15667 -410.36509 0 9261 -410.3704 -410.3704 167.60586 112.5461 143.31599 246.95548 -410.3704 0 Loop time of 0.0524678 on 1 procs for 30 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.365088609 -410.370404353 -410.370404353 Force two-norm initial, final = 0.515747 0.270469 Force max component initial, final = 0.398129 0.211871 Final line search alpha, max atom move = 8.99165e-08 1.90507e-08 Iterations, force evaluations = 30 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038731 | 0.038731 | 0.038731 | 0.0 | 73.82 Neigh | 0.0078175 | 0.0078175 | 0.0078175 | 0.0 | 14.90 Comm | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.10 Other | | 0.004016 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 19 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 : 9261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9261 -410.41285 -410.41285 -28.853698 135.27922 96.574886 -318.4152 -410.41285 0 9263 -410.4129 -410.4129 61.628695 29.737556 25.735991 129.41254 -410.4129 0 Loop time of 0.0211899 on 1 procs for 2 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.412853581 -410.412896652 -410.412896652 Force two-norm initial, final = 0.357243 0.213729 Force max component initial, final = 0.273068 0.111003 Final line search alpha, max atom move = 1.57106e-07 1.74392e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017803 | 0.017803 | 0.017803 | 0.0 | 84.02 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 3.41 Comm | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.001904 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 9263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9263 -410.43919 -410.43919 -116.45786 -37.984932 -12.790605 -298.59804 -410.43919 0 9273 -410.44327 -410.44327 -27.510972 90.858837 20.854383 -194.24613 -410.44327 0 Loop time of 0.031265 on 1 procs for 10 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439186397 -410.4432673 -410.4432673 Force two-norm initial, final = 0.382243 0.223577 Force max component initial, final = 0.256055 0.166562 Final line search alpha, max atom move = 1.25558e-07 2.09132e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020561 | 0.020561 | 0.020561 | 0.0 | 65.76 Neigh | 0.0073049 | 0.0073049 | 0.0073049 | 0.0 | 23.36 Comm | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002172 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9273 -410.45414 -410.45414 -147.56908 -7.5349898 19.302137 -454.47439 -410.45414 0 9291 -410.45421 -410.45421 73.245204 106.4625 115.5169 -2.24378 -410.45421 0 Loop time of 0.0452549 on 1 procs for 18 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454139442 -410.454211378 -410.454211378 Force two-norm initial, final = 0.418223 0.202058 Force max component initial, final = 0.389683 0.0990291 Final line search alpha, max atom move = 1.92605e-07 1.90735e-08 Iterations, force evaluations = 18 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038893 | 0.038893 | 0.038893 | 0.0 | 85.94 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 1.67 Comm | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.10 Other | | 0.004152 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9291 -410.44689 -410.44689 42.052931 12.662236 162.28565 -48.789091 -410.44689 0 9299 -410.44964 -410.44964 44.247903 171.29962 15.037108 -53.593022 -410.44964 0 Loop time of 0.0246251 on 1 procs for 8 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446893447 -410.449639493 -410.449639493 Force two-norm initial, final = 0.211447 0.197194 Force max component initial, final = 0.139127 0.146867 Final line search alpha, max atom move = 2.82726e-07 4.15232e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01883 | 0.01883 | 0.01883 | 0.0 | 76.47 Neigh | 0.0029261 | 0.0029261 | 0.0029261 | 0.0 | 11.88 Comm | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.002009 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19182 ave 19182 max 19182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19182 Ave neighs/atom = 165.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9299 -410.42408 -410.42408 84.225065 55.062285 101.76403 95.84888 -410.42408 0 9300 -410.42408 -410.42408 73.085633 44.916953 89.965625 84.37432 -410.42408 0 9301 -410.42408 -410.42408 73.085633 44.916953 89.965625 84.37432 -410.42408 0 Loop time of 0.024905 on 1 procs for 2 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.424078428 -410.424079626 -410.424079626 Force two-norm initial, final = 0.181381 0.170181 Force max component initial, final = 0.0872395 0.0771254 Final line search alpha, max atom move = 2.47305e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019693 | 0.019693 | 0.019693 | 0.0 | 79.07 Neigh | 0.0022533 | 0.0022533 | 0.0022533 | 0.0 | 9.05 Comm | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 3.27 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.0021 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -410.38191 -410.38191 151.05921 -129.51624 183.58832 399.10556 -410.38191 0 9331 -410.38536 -410.38536 107.76877 161.71076 57.091638 104.50392 -410.38536 0 Loop time of 0.0519662 on 1 procs for 30 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.381907885 -410.385359223 -410.385359223 Force two-norm initial, final = 0.437103 0.180058 Force max component initial, final = 0.342145 0.13867 Final line search alpha, max atom move = 2.22377e-07 3.08371e-08 Iterations, force evaluations = 30 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037512 | 0.037512 | 0.037512 | 0.0 | 72.19 Neigh | 0.0085156 | 0.0085156 | 0.0085156 | 0.0 | 16.39 Comm | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.004021 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 9331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9331 -410.33141 -410.33141 206.08288 -53.112727 129.73326 541.62811 -410.33141 0 9341 -410.33223 -410.33223 12.626066 22.557286 61.359954 -46.039043 -410.33223 0 Loop time of 0.036207 on 1 procs for 10 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.331407718 -410.332228448 -410.332228448 Force two-norm initial, final = 0.497784 0.0869041 Force max component initial, final = 0.464344 0.0526135 Final line search alpha, max atom move = 1.45008e-06 7.62939e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025292 | 0.025292 | 0.025292 | 0.0 | 69.85 Neigh | 0.0067923 | 0.0067923 | 0.0067923 | 0.0 | 18.76 Comm | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002722 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 16 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 : 9341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9341 -410.29895 -410.29895 233.36266 119.10116 49.8546 531.13223 -410.29895 0 9351 -410.30038 -410.30038 91.275209 65.480829 67.078359 141.26644 -410.30038 0 Loop time of 0.0266769 on 1 procs for 10 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.298953998 -410.300382599 -410.300382599 Force two-norm initial, final = 0.494415 0.171324 Force max component initial, final = 0.455418 0.121121 Final line search alpha, max atom move = 2.72616e-07 3.30196e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019342 | 0.019342 | 0.019342 | 0.0 | 72.50 Neigh | 0.0043814 | 0.0043814 | 0.0043814 | 0.0 | 16.42 Comm | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.001998 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9351 -410.23549 -410.23549 230.96878 -125.27134 84.767879 733.40981 -410.23549 0 9365 -410.23765 -410.23765 53.705816 66.565703 38.478387 56.073359 -410.23765 0 Loop time of 0.033921 on 1 procs for 14 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.235487126 -410.237647763 -410.237647763 Force two-norm initial, final = 0.658388 0.100455 Force max component initial, final = 0.628944 0.0571055 Final line search alpha, max atom move = 8.59679e-07 4.90924e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023544 | 0.023544 | 0.023544 | 0.0 | 69.41 Neigh | 0.006577 | 0.006577 | 0.006577 | 0.0 | 19.39 Comm | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002495 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9365 -410.17441 -410.17441 234.08295 -45.628578 35.369379 712.50804 -410.17441 0 9380 -410.17644 -410.17644 51.055841 58.669985 52.201908 42.295631 -410.17644 0 Loop time of 0.032001 on 1 procs for 15 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.174413266 -410.176439992 -410.176439992 Force two-norm initial, final = 0.643518 0.106416 Force max component initial, final = 0.611123 0.0503364 Final line search alpha, max atom move = 6.30695e-07 3.17469e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023714 | 0.023714 | 0.023714 | 0.0 | 74.10 Neigh | 0.0047557 | 0.0047557 | 0.0047557 | 0.0 | 14.86 Comm | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002382 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 13 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 : 9380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9380 -410.11954 -410.11954 252.82266 0.32733909 37.300138 720.84049 -410.11954 0 9381 -410.11954 -410.11954 252.82266 0.32733909 37.300138 720.84049 -410.11954 0 Loop time of 0.016222 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.119542282 -410.119542282 -410.119542282 Force two-norm initial, final = 0.662519 0.662519 Force max component initial, final = 0.618375 0.618375 Final line search alpha, max atom move = 1.54223e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013678 | 0.013678 | 0.013678 | 0.0 | 84.32 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 4.46 Comm | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001311 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 9381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9381 -410.06934 -410.06934 461.64458 -33.17225 15.870072 1402.2359 -410.06934 0 9400 -410.07872 -410.07872 233.52854 200.72414 173.82614 326.03533 -410.07872 0 9423 -410.08126 -410.08126 -47.400181 -46.901865 -51.576042 -43.722637 -410.08126 0 Loop time of 0.07987 on 1 procs for 42 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 = -410.069342669 -410.081257379 -410.081257379 Force two-norm initial, final = 1.27205 0.083218 Force max component initial, final = 1.20291 0.044274 Final line search alpha, max atom move = 1.90999e-06 8.45629e-08 Iterations, force evaluations = 42 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053754 | 0.053754 | 0.053754 | 0.0 | 67.30 Neigh | 0.016849 | 0.016849 | 0.016849 | 0.0 | 21.09 Comm | 0.0030534 | 0.0030534 | 0.0030534 | 0.0 | 3.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.09 Other | | 0.006127 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9423 -410.04822 -410.04822 137.32182 -41.444651 -64.766223 518.17633 -410.04822 0 9435 -410.04938 -410.04938 89.620424 121.64136 120.85465 26.365262 -410.04938 0 Loop time of 0.032722 on 1 procs for 12 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.048220105 -410.049375162 -410.049375162 Force two-norm initial, final = 0.47141 0.165445 Force max component initial, final = 0.444749 0.104422 Final line search alpha, max atom move = 3.08635e-07 3.22284e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023729 | 0.023729 | 0.023729 | 0.0 | 72.52 Neigh | 0.0051951 | 0.0051951 | 0.0051951 | 0.0 | 15.88 Comm | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002582 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 9435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9435 -410.02766 -410.02766 251.17427 160.65295 113.03091 479.83894 -410.02766 0 9450 -410.02955 -410.02955 48.271695 31.390122 35.691312 77.733651 -410.02955 0 Loop time of 0.036118 on 1 procs for 15 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 = -410.027656771 -410.029551846 -410.029551846 Force two-norm initial, final = 0.460547 0.109384 Force max component initial, final = 0.41188 0.0667242 Final line search alpha, max atom move = 5.71711e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024892 | 0.024892 | 0.024892 | 0.0 | 68.92 Neigh | 0.0071838 | 0.0071838 | 0.0071838 | 0.0 | 19.89 Comm | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002653 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 9450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9450 -410.01877 -410.01877 160.04711 82.189458 32.642125 365.30974 -410.01877 0 9457 -410.0195 -410.0195 51.535386 -28.913576 -64.239098 247.75883 -410.0195 0 Loop time of 0.0238268 on 1 procs for 7 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 = -410.01876613 -410.019504756 -410.019504756 Force two-norm initial, final = 0.346995 0.236475 Force max component initial, final = 0.313632 0.212729 Final line search alpha, max atom move = 1.78921e-07 3.80617e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017695 | 0.017695 | 0.017695 | 0.0 | 74.26 Neigh | 0.0033379 | 0.0033379 | 0.0033379 | 0.0 | 14.01 Comm | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.00191 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9457 -410.01859 -410.01859 89.569764 1.9810052 -63.966923 330.69521 -410.01859 0 9458 -410.01859 -410.01859 89.569764 1.9810052 -63.966923 330.69521 -410.01859 0 Loop time of 0.0169048 on 1 procs for 1 steps with 116 atoms 118.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.018591062 -410.018591062 -410.018591062 Force two-norm initial, final = 0.300541 0.300541 Force max component initial, final = 0.283946 0.283946 Final line search alpha, max atom move = 1.34346e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014274 | 0.014274 | 0.014274 | 0.0 | 84.44 Neigh | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 4.48 Comm | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.00134 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 9458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9458 -410.02674 -410.02674 45.048269 0.45840187 -62.914644 197.60105 -410.02674 0 9461 -410.02674 -410.02674 66.777441 84.949204 93.517452 21.865667 -410.02674 0 Loop time of 0.019263 on 1 procs for 3 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.026737574 -410.026743846 -410.026743846 Force two-norm initial, final = 0.19948 0.141287 Force max component initial, final = 0.169667 0.0803044 Final line search alpha, max atom move = 5.14098e-07 4.12844e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015224 | 0.015224 | 0.015224 | 0.0 | 79.03 Neigh | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 9.93 Comm | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001473 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9461 -410.04363 -410.04363 -42.633998 70.25822 96.646441 -294.80665 -410.04363 0 9468 -410.0444 -410.0444 23.454258 60.423228 80.249663 -70.310116 -410.0444 0 Loop time of 0.0230081 on 1 procs for 7 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.043626291 -410.044399467 -410.044399467 Force two-norm initial, final = 0.308547 0.115795 Force max component initial, final = 0.253128 0.0688969 Final line search alpha, max atom move = 6.2122e-07 4.28001e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018185 | 0.018185 | 0.018185 | 0.0 | 79.04 Neigh | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 9.82 Comm | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.001813 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9468 -410.07052 -410.07052 -123.79149 61.316463 87.400431 -520.09136 -410.07052 0 9470 -410.07059 -410.07059 132.33501 171.62448 182.00005 43.380488 -410.07059 0 Loop time of 0.0162139 on 1 procs for 2 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.070516679 -410.070594719 -410.070594719 Force two-norm initial, final = 0.47424 0.253951 Force max component initial, final = 0.446526 0.15622 Final line search alpha, max atom move = 1.11478e-07 1.7415e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013587 | 0.013587 | 0.013587 | 0.0 | 83.80 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 4.76 Comm | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001337 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9470 -410.10458 -410.10458 -33.112982 195.89425 190.09752 -485.33072 -410.10458 0 9479 -410.10831 -410.10831 33.879601 25.019702 -16.245866 92.864967 -410.10831 0 Loop time of 0.0261021 on 1 procs for 9 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.104578407 -410.108305668 -410.108305668 Force two-norm initial, final = 0.545073 0.115914 Force max component initial, final = 0.416602 0.0797303 Final line search alpha, max atom move = 6.99777e-07 5.57934e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019229 | 0.019229 | 0.019229 | 0.0 | 73.67 Neigh | 0.0040691 | 0.0040691 | 0.0040691 | 0.0 | 15.59 Comm | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001893 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 9 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 : 9479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9479 -410.15314 -410.15314 -151.50651 60.679289 -4.7039053 -510.49491 -410.15314 0 9488 -410.15505 -410.15505 48.817314 38.354404 23.850418 84.247119 -410.15505 0 Loop time of 0.0323012 on 1 procs for 9 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.153137087 -410.155049367 -410.155049367 Force two-norm initial, final = 0.467363 0.115053 Force max component initial, final = 0.438145 0.0723147 Final line search alpha, max atom move = 4.87251e-07 3.52354e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023461 | 0.023461 | 0.023461 | 0.0 | 72.63 Neigh | 0.0052283 | 0.0052283 | 0.0052283 | 0.0 | 16.19 Comm | 0.001122 | 0.001122 | 0.001122 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002468 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -410.20785 -410.20785 -146.52025 83.630439 32.988149 -556.17935 -410.20785 0 9492 -410.2081 -410.2081 86.946957 129.68494 111.60229 19.553636 -410.2081 0 Loop time of 0.02636 on 1 procs for 4 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.207848013 -410.208095397 -410.208095397 Force two-norm initial, final = 0.50838 0.215167 Force max component initial, final = 0.477267 0.111258 Final line search alpha, max atom move = 1.71435e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022059 | 0.022059 | 0.022059 | 0.0 | 83.68 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 4.34 Comm | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.002338 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 9492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9492 -410.26243 -410.26243 -93.665313 199.78991 113.45697 -594.24282 -410.26243 0 9500 -410.26818 -410.26818 76.506452 -7.0125855 -64.663502 301.19544 -410.26818 0 9511 -410.2705 -410.2705 275.43316 235.7163 311.6338 278.94938 -410.2705 0 Loop time of 0.0462449 on 1 procs for 19 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.262431999 -410.270495181 -410.270495181 Force two-norm initial, final = 0.627313 0.419662 Force max component initial, final = 0.509843 0.267295 Final line search alpha, max atom move = 3.32392e-08 8.88467e-09 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031546 | 0.031546 | 0.031546 | 0.0 | 68.21 Neigh | 0.0096748 | 0.0096748 | 0.0096748 | 0.0 | 20.92 Comm | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 3.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003275 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9511 -410.32843 -410.32843 119.89345 391.49151 294.15423 -325.9654 -410.32843 0 9546 -410.33156 -410.33156 -18.097809 -14.651886 -19.196142 -20.445399 -410.33156 0 Loop time of 0.059773 on 1 procs for 35 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 = -410.32843131 -410.331556699 -410.331556699 Force two-norm initial, final = 0.527445 0.0406444 Force max component initial, final = 0.335777 0.0175415 Final line search alpha, max atom move = 5.34016e-06 9.36747e-08 Iterations, force evaluations = 35 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038929 | 0.038929 | 0.038929 | 0.0 | 65.13 Neigh | 0.014722 | 0.014722 | 0.014722 | 0.0 | 24.63 Comm | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.003762 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 39 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9546 -410.38323 -410.38323 -164.44566 145.39054 -64.429562 -574.29797 -410.38323 0 9549 -410.38333 -410.38333 -87.054999 -114.33887 -121.71177 -25.11436 -410.38333 0 Loop time of 0.0247529 on 1 procs for 3 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.383227352 -410.383328393 -410.383328393 Force two-norm initial, final = 0.53275 0.207159 Force max component initial, final = 0.492603 0.104387 Final line search alpha, max atom move = 2.56421e-07 2.67671e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020005 | 0.020005 | 0.020005 | 0.0 | 80.82 Neigh | 0.0019112 | 0.0019112 | 0.0019112 | 0.0 | 7.72 Comm | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.002063 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9549 -410.42148 -410.42148 -230.27903 -30.052049 -182.64054 -478.14449 -410.42148 0 9557 -410.42488 -410.42488 107.39116 77.954913 227.442 16.776585 -410.42488 0 Loop time of 0.035476 on 1 procs for 8 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.421476639 -410.424884623 -410.424884623 Force two-norm initial, final = 0.512569 0.230736 Force max component initial, final = 0.410103 0.195063 Final line search alpha, max atom move = 1.95562e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027065 | 0.027065 | 0.027065 | 0.0 | 76.29 Neigh | 0.0043592 | 0.0043592 | 0.0043592 | 0.0 | 12.29 Comm | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.0029 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 9557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9557 -410.44934 -410.44934 -23.633067 92.330711 164.76239 -327.9923 -410.44934 0 9559 -410.44939 -410.44939 45.302872 21.00673 30.805351 84.096535 -410.44939 0 Loop time of 0.0220561 on 1 procs for 2 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.449343932 -410.449391938 -410.449391938 Force two-norm initial, final = 0.354795 0.163035 Force max component initial, final = 0.28124 0.072123 Final line search alpha, max atom move = 3.79491e-07 2.737e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018142 | 0.018142 | 0.018142 | 0.0 | 82.25 Neigh | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 5.51 Comm | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001956 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 9559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9559 -410.45624 -410.45624 -20.843984 8.4894234 2.9431891 -73.964565 -410.45624 0 9573 -410.45897 -410.45897 100.00428 94.294783 151.04669 54.671354 -410.45897 0 Loop time of 0.0372422 on 1 procs for 14 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456244312 -410.458972661 -410.458972661 Force two-norm initial, final = 0.179332 0.184784 Force max component initial, final = 0.0634184 0.129509 Final line search alpha, max atom move = 2.94552e-07 3.8147e-08 Iterations, force evaluations = 14 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028101 | 0.028101 | 0.028101 | 0.0 | 75.46 Neigh | 0.004961 | 0.004961 | 0.004961 | 0.0 | 13.32 Comm | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.00288 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 9573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9573 -410.44731 -410.44731 117.79874 82.690869 172.08136 98.624008 -410.44731 0 9574 -410.44731 -410.44731 117.79874 82.690869 172.08136 98.624008 -410.44731 0 Loop time of 0.0145302 on 1 procs for 1 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.447306565 -410.447306565 -410.447306565 Force two-norm initial, final = 0.214623 0.214623 Force max component initial, final = 0.147528 0.147528 Final line search alpha, max atom move = 2.58575e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012908 | 0.012908 | 0.012908 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001225 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 9574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9574 -410.41681 -410.41681 206.86589 43.278118 232.44313 344.87643 -410.41681 0 9575 -410.41681 -410.41681 206.86589 43.278118 232.44313 344.87643 -410.41681 0 Loop time of 0.0183418 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.416813213 -410.416813213 -410.416813213 Force two-norm initial, final = 0.400961 0.400961 Force max component initial, final = 0.295668 0.295668 Final line search alpha, max atom move = 6.45099e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015142 | 0.015142 | 0.015142 | 0.0 | 82.56 Neigh | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 6.58 Comm | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.06 Other | | 0.001435 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 9575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -410.3689 -410.3689 327.31748 -79.536937 304.14737 757.342 -410.3689 0 9588 -410.3733 -410.3733 11.5229 59.667809 -27.361578 2.2624689 -410.3733 0 Loop time of 0.0278311 on 1 procs for 13 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.368895809 -410.373300391 -410.373300391 Force two-norm initial, final = 0.766599 0.0722542 Force max component initial, final = 0.649281 0.0511816 Final line search alpha, max atom move = 1.59535e-06 8.16525e-08 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021844 | 0.021844 | 0.021844 | 0.0 | 78.49 Neigh | 0.0029907 | 0.0029907 | 0.0029907 | 0.0 | 10.75 Comm | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002003 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9588 -410.31446 -410.31446 129.05438 -143.30066 21.885793 508.578 -410.31446 0 9599 -410.31596 -410.31596 36.64027 21.576586 16.787264 71.556958 -410.31596 0 Loop time of 0.037432 on 1 procs for 11 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.314460367 -410.315957411 -410.315957411 Force two-norm initial, final = 0.490607 0.101458 Force max component initial, final = 0.436124 0.0613534 Final line search alpha, max atom move = 6.21758e-07 3.8147e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026851 | 0.026851 | 0.026851 | 0.0 | 71.73 Neigh | 0.006331 | 0.006331 | 0.006331 | 0.0 | 16.91 Comm | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002882 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 9599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9599 -410.24983 -410.24983 164.61939 -198.16109 35.647804 656.37147 -410.24983 0 9600 -410.24989 -410.24989 -246.52623 -299.43244 -231.84964 -208.29661 -410.24989 0 9611 -410.25208 -410.25208 50.543461 101.06259 -97.839286 148.40708 -410.25208 0 Loop time of 0.0298319 on 1 procs for 12 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.249829539 -410.252077183 -410.252077183 Force two-norm initial, final = 0.613231 0.183688 Force max component initial, final = 0.562914 0.127253 Final line search alpha, max atom move = 3.16324e-07 4.02534e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023536 | 0.023536 | 0.023536 | 0.0 | 78.89 Neigh | 0.002943 | 0.002943 | 0.002943 | 0.0 | 9.87 Comm | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 3.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002328 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9611 -410.1843 -410.1843 215.1857 -58.040344 -102.62821 806.22567 -410.1843 0 9621 -410.18669 -410.18669 65.954659 9.731841 12.160078 175.97206 -410.18669 0 Loop time of 0.0288019 on 1 procs for 10 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.184304668 -410.186687673 -410.186687673 Force two-norm initial, final = 0.736681 0.182987 Force max component initial, final = 0.691507 0.150905 Final line search alpha, max atom move = 1.90344e-07 2.87238e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022024 | 0.022024 | 0.022024 | 0.0 | 76.47 Neigh | 0.0036416 | 0.0036416 | 0.0036416 | 0.0 | 12.64 Comm | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.002144 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9621 -410.12423 -410.12423 261.03639 -73.52606 -6.4663868 863.1016 -410.12423 0 9624 -410.12437 -410.12437 81.640925 78.257436 88.097493 78.567847 -410.12437 0 Loop time of 0.020642 on 1 procs for 3 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.124225488 -410.124372596 -410.124372596 Force two-norm initial, final = 0.770033 0.233612 Force max component initial, final = 0.740404 0.075594 Final line search alpha, max atom move = 1.74942e-07 1.32246e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016784 | 0.016784 | 0.016784 | 0.0 | 81.31 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 7.63 Comm | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001631 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 9624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9624 -410.0678 -410.0678 291.31071 27.443599 64.332289 782.15623 -410.0678 0 9676 -410.08062 -410.08062 28.274171 21.430503 28.53405 34.857961 -410.08062 0 Loop time of 0.0952561 on 1 procs for 52 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.067800226 -410.080618116 -410.080618116 Force two-norm initial, final = 0.771556 0.0611785 Force max component initial, final = 0.671059 0.0299049 Final line search alpha, max atom move = 2.67764e-06 8.00747e-08 Iterations, force evaluations = 52 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064327 | 0.064327 | 0.064327 | 0.0 | 67.53 Neigh | 0.020343 | 0.020343 | 0.020343 | 0.0 | 21.36 Comm | 0.0035491 | 0.0035491 | 0.0035491 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.006964 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9676 -410.04112 -410.04112 221.40314 8.2786275 16.219538 639.71126 -410.04112 0 9692 -410.04329 -410.04329 60.764305 44.369287 45.289028 92.6346 -410.04329 0 Loop time of 0.035526 on 1 procs for 16 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.04112481 -410.043294945 -410.043294945 Force two-norm initial, final = 0.571515 0.12287 Force max component initial, final = 0.549029 0.0794939 Final line search alpha, max atom move = 6.62087e-07 5.26318e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024898 | 0.024898 | 0.024898 | 0.0 | 70.08 Neigh | 0.0066419 | 0.0066419 | 0.0066419 | 0.0 | 18.70 Comm | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002662 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 15 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 : 9692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9692 -410.01622 -410.01622 236.88528 66.557631 44.412553 599.68566 -410.01622 0 9700 -410.01722 -410.01722 -8.0752185 29.166472 29.529814 -82.921941 -410.01722 0 9720 -410.01909 -410.01909 67.044972 113.0139 108.05299 -19.931971 -410.01909 0 Loop time of 0.0580029 on 1 procs for 28 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.016216704 -410.019089254 -410.019089254 Force two-norm initial, final = 0.540309 0.142032 Force max component initial, final = 0.514776 0.0970367 Final line search alpha, max atom move = 3.47375e-07 3.37081e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036396 | 0.036396 | 0.036396 | 0.0 | 62.75 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 26.43 Comm | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 4.04 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.003871 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 38 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 : 9720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9720 -410.00383 -410.00383 204.8934 160.29076 113.92028 340.46915 -410.00383 0 9721 -410.00383 -410.00383 204.8934 160.29076 113.92028 340.46915 -410.00383 0 Loop time of 0.017302 on 1 procs for 1 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.003833716 -410.003833716 -410.003833716 Force two-norm initial, final = 0.349959 0.349959 Force max component initial, final = 0.292319 0.292319 Final line search alpha, max atom move = 6.52489e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014737 | 0.014737 | 0.014737 | 0.0 | 85.18 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.17 Comm | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001326 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9721 -409.99808 -409.99808 281.54895 203.18025 117.56563 523.90098 -409.99808 0 9722 -409.99808 -409.99808 281.54895 203.18025 117.56563 523.90098 -409.99808 0 Loop time of 0.0203171 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.998077384 -409.998077384 -409.998077384 Force two-norm initial, final = 0.510999 0.510999 Force max component initial, final = 0.449809 0.449809 Final line search alpha, max atom move = 4.24035e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016737 | 0.016737 | 0.016737 | 0.0 | 82.38 Neigh | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 5.58 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001792 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9722 -410.00179 -410.00179 273.98037 216.1401 116.22474 489.57626 -410.00179 0 9723 -410.00179 -410.00179 273.98037 216.1401 116.22474 489.57626 -410.00179 0 Loop time of 0.0163801 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.001789179 -410.001789179 -410.001789179 Force two-norm initial, final = 0.486664 0.486664 Force max component initial, final = 0.420339 0.420339 Final line search alpha, max atom move = 4.53765e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013371 | 0.013371 | 0.013371 | 0.0 | 81.63 Neigh | 0.001189 | 0.001189 | 0.001189 | 0.0 | 7.26 Comm | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001284 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 9723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9723 -410.01481 -410.01481 187.05327 203.35182 110.65029 247.15771 -410.01481 0 9725 -410.01481 -410.01481 184.49937 200.74982 108.41068 244.3376 -410.01481 0 Loop time of 0.0197542 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.014806309 -410.014806657 -410.014806657 Force two-norm initial, final = 0.299007 0.295377 Force max component initial, final = 0.212204 0.209783 Final line search alpha, max atom move = 9.09202e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015422 | 0.015422 | 0.015422 | 0.0 | 78.07 Neigh | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 10.69 Comm | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001561 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9725 -410.03679 -410.03679 44.83147 191.47707 101.86993 -158.85259 -410.03679 0 9750 -410.03724 -410.03724 45.273294 64.234615 26.02027 45.564995 -410.03724 0 Loop time of 0.0550442 on 1 procs for 25 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.036790581 -410.037240185 -410.037240185 Force two-norm initial, final = 0.239646 0.0776744 Force max component initial, final = 0.164398 0.0551453 Final line search alpha, max atom move = 1.18534e-06 6.53657e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037808 | 0.037808 | 0.037808 | 0.0 | 68.69 Neigh | 0.010854 | 0.010854 | 0.010854 | 0.0 | 19.72 Comm | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.004217 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9750 -410.06813 -410.06813 -120.6738 77.845079 23.376015 -463.24251 -410.06813 0 9758 -410.06906 -410.06906 6.1781735 12.645046 -24.644089 30.533564 -410.06906 0 Loop time of 0.0330009 on 1 procs for 8 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.068125497 -410.069062788 -410.069062788 Force two-norm initial, final = 0.427228 0.062558 Force max component initial, final = 0.397724 0.0262186 Final line search alpha, max atom move = 2.99117e-06 7.84241e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02332 | 0.02332 | 0.02332 | 0.0 | 70.67 Neigh | 0.0058212 | 0.0058212 | 0.0058212 | 0.0 | 17.64 Comm | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002637 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9758 -410.10925 -410.10925 -175.41291 44.385467 -19.164034 -551.46016 -410.10925 0 9778 -410.11158 -410.11158 2.0752437 -2.6636665 -15.160787 24.050184 -410.11158 0 Loop time of 0.0441091 on 1 procs for 20 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 = -410.109246168 -410.111580497 -410.111580497 Force two-norm initial, final = 0.503902 0.0488185 Force max component initial, final = 0.473403 0.0206484 Final line search alpha, max atom move = 3.69492e-06 7.62939e-08 Iterations, force evaluations = 20 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030124 | 0.030124 | 0.030124 | 0.0 | 68.30 Neigh | 0.0092535 | 0.0092535 | 0.0092535 | 0.0 | 20.98 Comm | 0.001651 | 0.001651 | 0.001651 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.003042 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9778 -410.16091 -410.16091 -192.8918 34.569305 -3.0308039 -610.2139 -410.16091 0 9786 -410.16288 -410.16288 41.164785 7.8557173 -1.1429028 116.78154 -410.16288 0 Loop time of 0.0264919 on 1 procs for 8 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.160909655 -410.162880004 -410.162880004 Force two-norm initial, final = 0.56037 0.128926 Force max component initial, final = 0.523746 0.100249 Final line search alpha, max atom move = 4.85508e-07 4.86718e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018438 | 0.018438 | 0.018438 | 0.0 | 69.60 Neigh | 0.0052369 | 0.0052369 | 0.0052369 | 0.0 | 19.77 Comm | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001798 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 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 : 9786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9786 -410.2187 -410.2187 -152.93391 65.496142 11.950359 -536.24822 -410.2187 0 9794 -410.22156 -410.22156 20.988431 31.422719 -43.132654 74.675227 -410.22156 0 Loop time of 0.0245271 on 1 procs for 8 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.218702554 -410.22155789 -410.22155789 Force two-norm initial, final = 0.504529 0.131432 Force max component initial, final = 0.460165 0.0640893 Final line search alpha, max atom move = 6.825e-07 4.3741e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018228 | 0.018228 | 0.018228 | 0.0 | 74.32 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 15.25 Comm | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001681 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 9794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9794 -410.28055 -410.28055 -150.07789 151.19403 -39.035639 -562.39206 -410.28055 0 9800 -410.28344 -410.28344 -220.99143 -57.844509 -391.21659 -213.9132 -410.28344 0 9824 -410.28543 -410.28543 115.72554 165.8414 78.681546 102.65367 -410.28543 0 Loop time of 0.0499341 on 1 procs for 30 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.280553183 -410.285430668 -410.285430668 Force two-norm initial, final = 0.530328 0.189732 Force max component initial, final = 0.482519 0.142241 Final line search alpha, max atom move = 2.68186e-07 3.8147e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0375 | 0.0375 | 0.0375 | 0.0 | 75.10 Neigh | 0.006824 | 0.006824 | 0.006824 | 0.0 | 13.67 Comm | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 3.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.09 Other | | 0.003824 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9824 -410.34227 -410.34227 -36.019485 331.98032 59.177915 -499.21669 -410.34227 0 9845 -410.3453 -410.3453 144.03908 149.27183 92.075969 190.76945 -410.3453 0 Loop time of 0.043098 on 1 procs for 21 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.342268035 -410.345301273 -410.345301273 Force two-norm initial, final = 0.540421 0.228456 Force max component initial, final = 0.428218 0.163673 Final line search alpha, max atom move = 2.28687e-07 3.74299e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032791 | 0.032791 | 0.032791 | 0.0 | 76.09 Neigh | 0.0051041 | 0.0051041 | 0.0051041 | 0.0 | 11.84 Comm | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003649 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9845 -410.39427 -410.39427 -16.220178 277.02397 43.029295 -368.7138 -410.39427 0 9847 -410.39433 -410.39433 28.608449 21.909636 -12.895725 76.811435 -410.39433 0 Loop time of 0.016006 on 1 procs for 2 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.394270978 -410.394325947 -410.394325947 Force two-norm initial, final = 0.422774 0.159358 Force max component initial, final = 0.316225 0.0658925 Final line search alpha, max atom move = 4.03555e-07 2.65912e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013438 | 0.013438 | 0.013438 | 0.0 | 83.96 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 4.77 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.00129 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 9847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9847 -410.42851 -410.42851 -128.43424 55.49233 -70.275809 -370.51924 -410.42851 0 9849 -410.42858 -410.42858 198.74097 225.04129 187.11241 184.06921 -410.42858 0 Loop time of 0.0196879 on 1 procs for 2 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428510096 -410.42858109 -410.42858109 Force two-norm initial, final = 0.413258 0.388902 Force max component initial, final = 0.317762 0.192945 Final line search alpha, max atom move = 4.12003e-08 7.94938e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016611 | 0.016611 | 0.016611 | 0.0 | 84.37 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 3.70 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001722 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 9849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9849 -410.44662 -410.44662 75.521345 195.07381 144.95747 -113.46725 -410.44662 0 9857 -410.45173 -410.45173 64.785054 106.49027 110.68118 -22.816287 -410.45173 0 Loop time of 0.0251319 on 1 procs for 8 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446621803 -410.451730197 -410.451730197 Force two-norm initial, final = 0.394924 0.183203 Force max component initial, final = 0.167257 0.0948994 Final line search alpha, max atom move = 2.32707e-07 2.20837e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017868 | 0.017868 | 0.017868 | 0.0 | 71.10 Neigh | 0.0044978 | 0.0044978 | 0.0044978 | 0.0 | 17.90 Comm | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.00183 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 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 : 9857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9857 -410.45357 -410.45357 11.164041 66.258753 108.69984 -141.46647 -410.45357 0 9858 -410.45357 -410.45357 11.164041 66.258753 108.69984 -141.46647 -410.45357 0 Loop time of 0.0162649 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.453571877 -410.453571877 -410.453571877 Force two-norm initial, final = 0.213226 0.213226 Force max component initial, final = 0.12129 0.12129 Final line search alpha, max atom move = 1.57256e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013733 | 0.013733 | 0.013733 | 0.0 | 84.44 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 4.74 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001258 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 9858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9858 -410.43728 -410.43728 43.253518 26.421376 153.38547 -50.046288 -410.43728 0 9867 -410.43871 -410.43871 73.253979 100.8807 93.854763 25.026471 -410.43871 0 Loop time of 0.029793 on 1 procs for 9 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.437275294 -410.438707245 -410.438707245 Force two-norm initial, final = 0.191174 0.171596 Force max component initial, final = 0.131509 0.0864936 Final line search alpha, max atom move = 2.43414e-07 2.10538e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023811 | 0.023811 | 0.023811 | 0.0 | 79.92 Neigh | 0.002408 | 0.002408 | 0.002408 | 0.0 | 8.08 Comm | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002588 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 9867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9867 -410.40487 -410.40487 158.61845 16.718471 166.351 292.78587 -410.40487 0 9869 -410.40488 -410.40488 113.4667 -15.768379 122.12683 234.04166 -410.40488 0 Loop time of 0.026825 on 1 procs for 2 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.404874807 -410.404877627 -410.404877627 Force two-norm initial, final = 0.307344 0.249593 Force max component initial, final = 0.251019 0.200657 Final line search alpha, max atom move = 1.9011e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021042 | 0.021042 | 0.021042 | 0.0 | 78.44 Neigh | 0.0023601 | 0.0023601 | 0.0023601 | 0.0 | 8.80 Comm | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002473 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 9869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9869 -410.35519 -410.35519 218.67252 -183.47757 193.30517 646.18997 -410.35519 0 9879 -410.35709 -410.35709 48.3409 42.580552 49.818271 52.623877 -410.35709 0 Loop time of 0.034447 on 1 procs for 10 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.355192598 -410.357093018 -410.357093018 Force two-norm initial, final = 0.628413 0.0974853 Force max component initial, final = 0.554027 0.0451109 Final line search alpha, max atom move = 6.31703e-07 2.84967e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026405 | 0.026405 | 0.026405 | 0.0 | 76.66 Neigh | 0.0039115 | 0.0039115 | 0.0039115 | 0.0 | 11.36 Comm | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002945 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9879 -410.29718 -410.29718 161.43738 -174.56577 94.956045 563.92187 -410.29718 0 9889 -410.29856 -410.29856 48.114346 28.267919 17.643847 98.431271 -410.29856 0 Loop time of 0.0351591 on 1 procs for 10 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.297178504 -410.298559238 -410.298559238 Force two-norm initial, final = 0.535944 0.116966 Force max component initial, final = 0.483564 0.0843926 Final line search alpha, max atom move = 8.01407e-07 6.76328e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026353 | 0.026353 | 0.026353 | 0.0 | 74.95 Neigh | 0.004566 | 0.004566 | 0.004566 | 0.0 | 12.99 Comm | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.002985 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9889 -410.2664 -410.2664 243.95092 111.44848 -19.497195 639.90148 -410.2664 0 9900 -410.26778 -410.26778 -116.52419 -32.701169 0.12198643 -316.99338 -410.26778 0 9906 -410.2681 -410.2681 44.265097 67.92425 24.127942 40.7431 -410.2681 0 Loop time of 0.044101 on 1 procs for 17 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 = -410.266395671 -410.268097931 -410.268097931 Force two-norm initial, final = 0.573358 0.0804636 Force max component initial, final = 0.548776 0.0582638 Final line search alpha, max atom move = 9.49085e-07 5.52973e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029827 | 0.029827 | 0.029827 | 0.0 | 67.63 Neigh | 0.0092127 | 0.0092127 | 0.0092127 | 0.0 | 20.89 Comm | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 3.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003325 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9906 -410.19918 -410.19918 195.63817 -121.63736 17.921399 690.63047 -410.19918 0 9916 -410.20077 -410.20077 67.623014 57.537411 56.975448 88.356184 -410.20077 0 Loop time of 0.0293372 on 1 procs for 10 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.199179446 -410.20076683 -410.20076683 Force two-norm initial, final = 0.631946 0.128863 Force max component initial, final = 0.592382 0.0757712 Final line search alpha, max atom move = 6.32786e-07 4.79469e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021579 | 0.021579 | 0.021579 | 0.0 | 73.56 Neigh | 0.0039291 | 0.0039291 | 0.0039291 | 0.0 | 13.39 Comm | 0.00102 | 0.00102 | 0.00102 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002779 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 9916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9916 -410.13407 -410.13407 253.74804 -56.898647 34.794861 783.3479 -410.13407 0 9932 -410.13739 -410.13739 50.271272 61.059022 67.667562 22.087233 -410.13739 0 Loop time of 0.0397739 on 1 procs for 16 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.134068775 -410.137389669 -410.137389669 Force two-norm initial, final = 0.704579 0.115117 Force max component initial, final = 0.671995 0.0580653 Final line search alpha, max atom move = 6.56967e-07 3.8147e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028845 | 0.028845 | 0.028845 | 0.0 | 72.52 Neigh | 0.0063579 | 0.0063579 | 0.0063579 | 0.0 | 15.99 Comm | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.003106 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9932 -410.07852 -410.07852 255.65918 2.5577591 43.499583 720.92021 -410.07852 0 9933 -410.07852 -410.07852 255.65918 2.5577591 43.499583 720.92021 -410.07852 0 Loop time of 0.0179291 on 1 procs for 1 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.078517071 -410.078517071 -410.078517071 Force two-norm initial, final = 0.670253 0.670253 Force max component initial, final = 0.618565 0.618565 Final line search alpha, max atom move = 1.54175e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014984 | 0.014984 | 0.014984 | 0.0 | 83.58 Neigh | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 5.19 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001434 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 9933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9933 -410.02715 -410.02715 466.59733 -33.294595 22.833382 1410.2532 -410.02715 0 9975 -410.04073 -410.04073 25.302668 -9.5490805 28.329632 57.127452 -410.04073 0 Loop time of 0.0700791 on 1 procs for 42 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.027151813 -410.040726683 -410.040726683 Force two-norm initial, final = 1.28649 0.104484 Force max component initial, final = 1.21003 0.0490059 Final line search alpha, max atom move = 9.36662e-07 4.5902e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04479 | 0.04479 | 0.04479 | 0.0 | 63.91 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 24.11 Comm | 0.0026684 | 0.0026684 | 0.0026684 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005668 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9975 -410.00781 -410.00781 214.02496 -5.884516 31.991769 615.96763 -410.00781 0 9994 -410.0101 -410.0101 43.208076 -13.258297 84.888503 57.994022 -410.0101 0 Loop time of 0.0378809 on 1 procs for 19 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.00780609 -410.010104554 -410.010104554 Force two-norm initial, final = 0.548588 0.108625 Force max component initial, final = 0.52877 0.0728921 Final line search alpha, max atom move = 5.58892e-07 4.07388e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028258 | 0.028258 | 0.028258 | 0.0 | 74.60 Neigh | 0.0054758 | 0.0054758 | 0.0054758 | 0.0 | 14.46 Comm | 0.001297 | 0.001297 | 0.001297 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002817 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9994 -409.98909 -409.98909 205.09268 21.777333 97.422017 496.0787 -409.98909 0 9995 -409.98909 -409.98909 205.09268 21.777333 97.422017 496.0787 -409.98909 0 Loop time of 0.0163341 on 1 procs for 1 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.989088497 -409.989088497 -409.989088497 Force two-norm initial, final = 0.458031 0.458031 Force max component initial, final = 0.425931 0.425931 Final line search alpha, max atom move = 4.47807e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01388 | 0.01388 | 0.01388 | 0.0 | 84.98 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.54 Comm | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.06 Other | | 0.001225 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 9995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9995 -409.97798 -409.97798 319.98255 69.670421 108.47634 781.80088 -409.97798 0 10000 -409.97976 -409.97976 -426.62159 -875.90634 -892.27472 488.31628 -409.97976 0 10017 -409.98197 -409.98197 -2.8457717 37.958088 -40.363371 -6.1320317 -409.98197 0 Loop time of 0.0404749 on 1 procs for 22 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 = -409.977983671 -409.981968899 -409.981968899 Force two-norm initial, final = 0.712843 0.0733799 Force max component initial, final = 0.671251 0.0346665 Final line search alpha, max atom move = 2.2008e-06 7.62939e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029891 | 0.029891 | 0.029891 | 0.0 | 73.85 Neigh | 0.0060103 | 0.0060103 | 0.0060103 | 0.0 | 14.85 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.12 Other | | 0.003088 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10017 -409.98126 -409.98126 27.225062 64.581948 -37.000553 54.09379 -409.98126 0 10018 -409.98126 -409.98126 27.225062 64.581948 -37.000553 54.09379 -409.98126 0 Loop time of 0.0191522 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.981263865 -409.981263865 -409.981263865 Force two-norm initial, final = 0.10164 0.10164 Force max component initial, final = 0.0554675 0.0554675 Final line search alpha, max atom move = 6.87735e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015657 | 0.015657 | 0.015657 | 0.0 | 81.75 Neigh | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 6.03 Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001718 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10018 -409.98903 -409.98903 -27.496932 61.62887 -47.709024 -96.410641 -409.98903 0 10026 -409.98929 -409.98929 62.198481 62.054606 31.375866 93.16497 -409.98929 0 Loop time of 0.0240149 on 1 procs for 8 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 = -409.989027989 -409.989289999 -409.989289999 Force two-norm initial, final = 0.118029 0.109706 Force max component initial, final = 0.0828042 0.0800184 Final line search alpha, max atom move = 8.38111e-07 6.70644e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019585 | 0.019585 | 0.019585 | 0.0 | 81.55 Neigh | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 7.00 Comm | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.001922 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10026 -410.00553 -410.00553 -59.224822 48.956693 10.957744 -237.5889 -410.00553 0 10033 -410.00593 -410.00593 -76.737833 -110.01247 -78.649681 -41.551353 -410.00593 0 Loop time of 0.0382249 on 1 procs for 7 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.005525841 -410.005933215 -410.005933215 Force two-norm initial, final = 0.229418 0.128998 Force max component initial, final = 0.204044 0.0944704 Final line search alpha, max atom move = 8.73726e-07 8.25413e-08 Iterations, force evaluations = 7 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029703 | 0.029703 | 0.029703 | 0.0 | 77.71 Neigh | 0.0041106 | 0.0041106 | 0.0041106 | 0.0 | 10.75 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.003153 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10033 -410.03138 -410.03138 -237.11892 -107.58914 -98.297957 -505.46966 -410.03138 0 10072 -410.03303 -410.03303 16.294403 64.441952 -106.37977 90.821028 -410.03303 0 Loop time of 0.0720739 on 1 procs for 39 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 = -410.031375998 -410.033028371 -410.033028371 Force two-norm initial, final = 0.469998 0.139398 Force max component initial, final = 0.434097 0.0913274 Final line search alpha, max atom move = 4.17695e-07 3.8147e-08 Iterations, force evaluations = 39 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051283 | 0.051283 | 0.051283 | 0.0 | 71.15 Neigh | 0.012953 | 0.012953 | 0.012953 | 0.0 | 17.97 Comm | 0.002543 | 0.002543 | 0.002543 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.08 Other | | 0.005238 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 10072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10072 -410.06893 -410.06893 -165.54625 88.600467 -115.1448 -470.09442 -410.06893 0 10079 -410.06989 -410.06989 156.28662 119.11755 199.44693 150.29539 -410.06989 0 Loop time of 0.0250878 on 1 procs for 7 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.068929065 -410.069886615 -410.069886615 Force two-norm initial, final = 0.443336 0.242976 Force max component initial, final = 0.40362 0.171218 Final line search alpha, max atom move = 1.75805e-07 3.0101e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019271 | 0.019271 | 0.019271 | 0.0 | 76.81 Neigh | 0.0031588 | 0.0031588 | 0.0031588 | 0.0 | 12.59 Comm | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001809 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 10079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10079 -410.11465 -410.11465 -38.750409 150.86518 203.01325 -470.12965 -410.11465 0 10089 -410.11691 -410.11691 144.02303 189.63256 111.57554 130.86099 -410.11691 0 Loop time of 0.0355198 on 1 procs for 10 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.114654945 -410.116910412 -410.116910412 Force two-norm initial, final = 0.496335 0.235425 Force max component initial, final = 0.403544 0.162745 Final line search alpha, max atom move = 1.17199e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026794 | 0.026794 | 0.026794 | 0.0 | 75.43 Neigh | 0.0045729 | 0.0045729 | 0.0045729 | 0.0 | 12.87 Comm | 0.0012 | 0.0012 | 0.0012 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002927 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10089 -410.1703 -410.1703 -56.629783 230.91743 127.97902 -528.7858 -410.1703 0 10100 -410.17365 -410.17365 402.81547 977.57263 83.130986 147.74278 -410.17365 0 10110 -410.17456 -410.17456 91.127858 36.309227 160.51326 76.561082 -410.17456 0 Loop time of 0.041692 on 1 procs for 21 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.170303622 -410.17455639 -410.17455639 Force two-norm initial, final = 0.540756 0.163533 Force max component initial, final = 0.453808 0.137732 Final line search alpha, max atom move = 2.76966e-07 3.8147e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031111 | 0.031111 | 0.031111 | 0.0 | 74.62 Neigh | 0.0060918 | 0.0060918 | 0.0060918 | 0.0 | 14.61 Comm | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 3.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003028 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 10110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10110 -410.23473 -410.23473 -97.797739 127.45201 177.13267 -597.97789 -410.23473 0 10147 -410.23779 -410.23779 96.576533 75.392293 83.15682 131.18049 -410.23779 0 Loop time of 0.0637541 on 1 procs for 37 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 = -410.234730091 -410.237787586 -410.237787586 Force two-norm initial, final = 0.575627 0.151462 Force max component initial, final = 0.513103 0.112584 Final line search alpha, max atom move = 3.38831e-07 3.8147e-08 Iterations, force evaluations = 37 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045978 | 0.045978 | 0.045978 | 0.0 | 72.12 Neigh | 0.010583 | 0.010583 | 0.010583 | 0.0 | 16.60 Comm | 0.0023007 | 0.0023007 | 0.0023007 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.07 Other | | 0.004847 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10147 -410.29876 -410.29876 -68.566139 231.35872 84.333037 -521.39017 -410.29876 0 10156 -410.30034 -410.30034 45.839632 93.617767 74.081948 -30.180818 -410.30034 0 Loop time of 0.0295849 on 1 procs for 9 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.298759375 -410.300336388 -410.300336388 Force two-norm initial, final = 0.523373 0.127225 Force max component initial, final = 0.447303 0.0802949 Final line search alpha, max atom move = 3.82621e-07 3.07225e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023541 | 0.023541 | 0.023541 | 0.0 | 79.57 Neigh | 0.0025957 | 0.0025957 | 0.0025957 | 0.0 | 8.77 Comm | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002426 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10156 -410.35485 -410.35485 -112.81015 245.62786 49.667005 -633.72532 -410.35485 0 10165 -410.35728 -410.35728 57.199131 61.736989 12.856634 97.003768 -410.35728 0 Loop time of 0.02914 on 1 procs for 9 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.354853691 -410.357282614 -410.357282614 Force two-norm initial, final = 0.611829 0.143294 Force max component initial, final = 0.543619 0.083232 Final line search alpha, max atom move = 4.45553e-07 3.70843e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022999 | 0.022999 | 0.022999 | 0.0 | 78.93 Neigh | 0.0028365 | 0.0028365 | 0.0028365 | 0.0 | 9.73 Comm | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.11 Other | | 0.002383 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10165 -410.40201 -410.40201 -116.7067 137.5153 -34.606782 -453.02861 -410.40201 0 10167 -410.40209 -410.40209 138.96881 203.06794 135.98716 77.851317 -410.40209 0 Loop time of 0.018307 on 1 procs for 2 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.402008401 -410.402088165 -410.402088165 Force two-norm initial, final = 0.434186 0.266662 Force max component initial, final = 0.388555 0.174122 Final line search alpha, max atom move = 9.0855e-08 1.58199e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015527 | 0.015527 | 0.015527 | 0.0 | 84.82 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 4.89 Comm | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001341 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 10167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10167 -410.43135 -410.43135 -25.974459 182.25225 87.510923 -347.68655 -410.43135 0 10175 -410.43578 -410.43578 64.121671 48.242532 116.35573 27.766755 -410.43578 0 Loop time of 0.033308 on 1 procs for 8 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.431354318 -410.435784408 -410.435784408 Force two-norm initial, final = 0.421614 0.178911 Force max component initial, final = 0.298149 0.0997725 Final line search alpha, max atom move = 2.33041e-07 2.32511e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027164 | 0.027164 | 0.027164 | 0.0 | 81.55 Neigh | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 5.35 Comm | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.003339 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 10175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10175 -410.4505 -410.4505 -60.424382 -18.543648 92.297012 -255.02651 -410.4505 0 10177 -410.45055 -410.45055 110.23903 96.023283 114.87305 119.82074 -410.45055 0 Loop time of 0.019727 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45049705 -410.450552183 -410.450552183 Force two-norm initial, final = 0.27832 0.223864 Force max component initial, final = 0.218668 0.102743 Final line search alpha, max atom move = 1.33946e-07 1.3762e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016361 | 0.016361 | 0.016361 | 0.0 | 82.94 Neigh | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 6.25 Comm | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001539 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 10177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10177 -410.44724 -410.44724 71.923597 29.539999 138.99101 47.239785 -410.44724 0 10200 -410.45402 -410.45402 2.4532669 79.638846 -30.578883 -41.700162 -410.45402 0 Loop time of 0.048537 on 1 procs for 23 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.447238154 -410.454016385 -410.454016385 Force two-norm initial, final = 0.203561 0.113495 Force max component initial, final = 0.11916 0.0682789 Final line search alpha, max atom move = 9.20015e-07 6.28176e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036307 | 0.036307 | 0.036307 | 0.0 | 74.80 Neigh | 0.00703 | 0.00703 | 0.00703 | 0.0 | 14.48 Comm | 0.001591 | 0.001591 | 0.001591 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003563 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 10200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10200 -410.43214 -410.43214 39.350221 -1.4887679 41.986803 77.552627 -410.43214 0 10201 -410.43214 -410.43214 39.350221 -1.4887679 41.986803 77.552627 -410.43214 0 Loop time of 0.0176408 on 1 procs for 1 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.432136695 -410.432136695 -410.432136695 Force two-norm initial, final = 0.110222 0.110222 Force max component initial, final = 0.0664876 0.0664876 Final line search alpha, max atom move = 5.73746e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01485 | 0.01485 | 0.01485 | 0.0 | 84.18 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 4.30 Comm | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001492 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 10201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10201 -410.3926 -410.3926 122.14513 -139.75126 131.72654 374.4601 -410.3926 0 10211 -410.39393 -410.39393 39.665534 87.320111 8.8976479 22.778844 -410.39393 0 Loop time of 0.028672 on 1 procs for 10 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.392599873 -410.3939323 -410.3939323 Force two-norm initial, final = 0.392783 0.115129 Force max component initial, final = 0.321033 0.0748844 Final line search alpha, max atom move = 5.58828e-07 4.18475e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021824 | 0.021824 | 0.021824 | 0.0 | 76.12 Neigh | 0.0037258 | 0.0037258 | 0.0037258 | 0.0 | 12.99 Comm | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002107 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 10211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10211 -410.34144 -410.34144 136.48618 -115.64599 81.343068 443.76146 -410.34144 0 10223 -410.34262 -410.34262 22.377949 63.628216 43.489079 -39.983447 -410.34262 0 Loop time of 0.0391109 on 1 procs for 12 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.341442256 -410.342618214 -410.342618214 Force two-norm initial, final = 0.41788 0.120642 Force max component initial, final = 0.380477 0.0545704 Final line search alpha, max atom move = 7.03011e-07 3.83636e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027076 | 0.027076 | 0.027076 | 0.0 | 69.23 Neigh | 0.0077538 | 0.0077538 | 0.0077538 | 0.0 | 19.83 Comm | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002862 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 10223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10223 -410.28207 -410.28207 141.25046 -145.57045 86.502946 482.81888 -410.28207 0 10226 -410.28215 -410.28215 73.452796 78.19694 95.691098 46.470349 -410.28215 0 Loop time of 0.0265119 on 1 procs for 3 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.282074918 -410.282148455 -410.282148455 Force two-norm initial, final = 0.455026 0.164393 Force max component initial, final = 0.414011 0.0820593 Final line search alpha, max atom move = 2.20172e-07 1.80672e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020865 | 0.020865 | 0.020865 | 0.0 | 78.70 Neigh | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 8.48 Comm | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.12 Other | | 0.002545 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10226 -410.21667 -410.21667 236.20829 -84.694501 116.94215 676.37722 -410.21667 0 10235 -410.22059 -410.22059 78.505868 -18.49816 137.17583 116.83993 -410.22059 0 Loop time of 0.0297072 on 1 procs for 9 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.216673691 -410.220589429 -410.220589429 Force two-norm initial, final = 0.65986 0.230576 Force max component initial, final = 0.580016 0.117661 Final line search alpha, max atom move = 1.62106e-07 1.90735e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022904 | 0.022904 | 0.022904 | 0.0 | 77.10 Neigh | 0.0034969 | 0.0034969 | 0.0034969 | 0.0 | 11.77 Comm | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002297 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10235 -410.16175 -410.16175 272.94833 -95.479092 137.48656 776.83753 -410.16175 0 10259 -410.16625 -410.16625 12.324907 21.282382 20.344679 -4.6523396 -410.16625 0 Loop time of 0.0569949 on 1 procs for 24 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.16174796 -410.166249378 -410.166249378 Force two-norm initial, final = 0.705669 0.0760757 Force max component initial, final = 0.666285 0.0182611 Final line search alpha, max atom move = 2.08897e-06 3.8147e-08 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037025 | 0.037025 | 0.037025 | 0.0 | 64.96 Neigh | 0.013913 | 0.013913 | 0.013913 | 0.0 | 24.41 Comm | 0.002157 | 0.002157 | 0.002157 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.06 Other | | 0.003867 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 29 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 : 10259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10259 -410.11626 -410.11626 215.271 -16.298862 8.238306 653.87357 -410.11626 0 10262 -410.11635 -410.11635 113.86575 127.70154 129.15968 84.736041 -410.11635 0 Loop time of 0.0210052 on 1 procs for 3 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.11626441 -410.11634734 -410.11634734 Force two-norm initial, final = 0.597377 0.264498 Force max component initial, final = 0.560953 0.110827 Final line search alpha, max atom move = 1.34709e-07 1.49294e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016828 | 0.016828 | 0.016828 | 0.0 | 80.12 Neigh | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 9.15 Comm | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.00156 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 10262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10262 -410.07411 -410.07411 316.87729 115.83022 108.3113 726.49036 -410.07411 0 10278 -410.08126 -410.08126 98.934367 104.85071 102.4821 89.470296 -410.08126 0 Loop time of 0.043324 on 1 procs for 16 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.074106571 -410.081261098 -410.081261098 Force two-norm initial, final = 0.733297 0.19282 Force max component initial, final = 0.623301 0.0899798 Final line search alpha, max atom move = 1.56455e-07 1.40778e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029027 | 0.029027 | 0.029027 | 0.0 | 67.00 Neigh | 0.0095782 | 0.0095782 | 0.0095782 | 0.0 | 22.11 Comm | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.002998 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 10278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10278 -410.05264 -410.05264 279.2185 129.80374 82.556237 625.29552 -410.05264 0 10300 -410.05796 -410.05796 34.120644 2.3368724 122.34967 -22.324615 -410.05796 0 10336 -410.06018 -410.06018 -8.9699206 -12.526645 -16.491549 2.1084322 -410.06018 0 Loop time of 0.10029 on 1 procs for 58 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 = -410.052636326 -410.060179714 -410.060179714 Force two-norm initial, final = 0.601162 0.0264386 Force max component initial, final = 0.536608 0.0141578 Final line search alpha, max atom move = 1.52588e-05 2.1603e-07 Iterations, force evaluations = 58 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06561 | 0.06561 | 0.06561 | 0.0 | 65.42 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 23.41 Comm | 0.0038898 | 0.0038898 | 0.0038898 | 0.0 | 3.88 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.08 Other | | 0.007217 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 10336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10336 -410.04535 -410.04535 124.6244 37.534434 -28.272609 364.61137 -410.04535 0 10360 -410.04614 -410.04614 8.9427963 15.635762 11.312473 -0.11984648 -410.04614 0 Loop time of 0.0517521 on 1 procs for 24 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 = -410.045354688 -410.046136262 -410.046136262 Force two-norm initial, final = 0.329286 0.0331035 Force max component initial, final = 0.312996 0.013424 Final line search alpha, max atom move = 7.62939e-06 1.02417e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033803 | 0.033803 | 0.033803 | 0.0 | 65.32 Neigh | 0.012223 | 0.012223 | 0.012223 | 0.0 | 23.62 Comm | 0.0020549 | 0.0020549 | 0.0020549 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.06 Other | | 0.003639 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 10360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10360 -410.04133 -410.04133 79.51665 59.175112 6.4447365 172.9301 -410.04133 0 10364 -410.04133 -410.04133 75.766663 55.867236 3.8606437 167.57211 -410.04133 0 Loop time of 0.0259161 on 1 procs for 4 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.041328614 -410.041328963 -410.041328963 Force two-norm initial, final = 0.162381 0.157235 Force max component initial, final = 0.148469 0.143869 Final line search alpha, max atom move = 2.65151e-07 3.8147e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019153 | 0.019153 | 0.019153 | 0.0 | 73.90 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 15.20 Comm | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001946 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 10364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10364 -410.04549 -410.04549 68.357322 68.143922 6.6812074 130.24684 -410.04549 0 10365 -410.04549 -410.04549 68.357322 68.143922 6.6812074 130.24684 -410.04549 0 Loop time of 0.0168111 on 1 procs for 1 steps with 116 atoms 119.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.04549474 -410.04549474 -410.04549474 Force two-norm initial, final = 0.13078 0.13078 Force max component initial, final = 0.111823 0.111823 Final line search alpha, max atom move = 6.82272e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01411 | 0.01411 | 0.01411 | 0.0 | 83.93 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 4.45 Comm | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001442 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 10365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10365 -410.0584 -410.0584 -12.157922 55.004222 16.661611 -108.1396 -410.0584 0 10367 -410.05842 -410.05842 22.603309 20.145181 14.959185 32.705561 -410.05842 0 Loop time of 0.022532 on 1 procs for 2 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.05840382 -410.058417905 -410.058417905 Force two-norm initial, final = 0.116286 0.0604606 Force max component initial, final = 0.0928432 0.0280808 Final line search alpha, max atom move = 2.80831e-06 7.88597e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018636 | 0.018636 | 0.018636 | 0.0 | 82.71 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 4.54 Comm | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002126 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10367 -410.07959 -410.07959 -106.0617 9.8750096 28.540254 -356.60036 -410.07959 0 10376 -410.08078 -410.08078 144.32699 132.7571 143.50183 156.72203 -410.08078 0 Loop time of 0.030597 on 1 procs for 9 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.079587702 -410.080783746 -410.080783746 Force two-norm initial, final = 0.339417 0.217789 Force max component initial, final = 0.306151 0.13455 Final line search alpha, max atom move = 2.4581e-07 3.30738e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02324 | 0.02324 | 0.02324 | 0.0 | 75.96 Neigh | 0.0037658 | 0.0037658 | 0.0037658 | 0.0 | 12.31 Comm | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.16 Other | | 0.002445 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 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 : 10376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -410.11127 -410.11127 -10.930721 146.0005 159.32677 -338.11944 -410.11127 0 10385 -410.11266 -410.11266 30.24789 33.637624 67.393678 -10.287634 -410.11266 0 Loop time of 0.026402 on 1 procs for 9 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.111266703 -410.112660191 -410.112660191 Force two-norm initial, final = 0.375687 0.0822723 Force max component initial, final = 0.29022 0.0578387 Final line search alpha, max atom move = 1.31908e-06 7.62939e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020557 | 0.020557 | 0.020557 | 0.0 | 77.86 Neigh | 0.0030823 | 0.0030823 | 0.0030823 | 0.0 | 11.67 Comm | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.001906 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10385 -410.15228 -410.15228 -143.5036 64.317606 80.059269 -574.88766 -410.15228 0 10393 -410.15374 -410.15374 7.4955596 -28.914099 -7.3613004 58.762079 -410.15374 0 Loop time of 0.0331762 on 1 procs for 8 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.152283139 -410.153744324 -410.153744324 Force two-norm initial, final = 0.529917 0.0919406 Force max component initial, final = 0.493412 0.050444 Final line search alpha, max atom move = 8.50298e-07 4.28925e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023031 | 0.023031 | 0.023031 | 0.0 | 69.42 Neigh | 0.0064681 | 0.0064681 | 0.0064681 | 0.0 | 19.50 Comm | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002449 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 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 : 10393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10393 -410.20106 -410.20106 -181.06139 6.4478426 -0.86016865 -548.77184 -410.20106 0 10400 -410.20353 -410.20353 96.124675 45.620348 44.904413 197.84927 -410.20353 0 10414 -410.20452 -410.20452 18.134785 36.142809 35.873027 -17.61148 -410.20452 0 Loop time of 0.0523951 on 1 procs for 21 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.201064436 -410.204523675 -410.204523675 Force two-norm initial, final = 0.507505 0.0667697 Force max component initial, final = 0.47093 0.0310098 Final line search alpha, max atom move = 2.20829e-06 6.84788e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03237 | 0.03237 | 0.03237 | 0.0 | 61.78 Neigh | 0.014539 | 0.014539 | 0.014539 | 0.0 | 27.75 Comm | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 3.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003361 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 34 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 : 10414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10414 -410.2586 -410.2586 -169.43908 98.112785 33.790793 -640.22083 -410.2586 0 10422 -410.2605 -410.2605 19.777634 27.61676 -22.388079 54.104221 -410.2605 0 Loop time of 0.0289421 on 1 procs for 8 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.258601329 -410.260496925 -410.260496925 Force two-norm initial, final = 0.587526 0.106631 Force max component initial, final = 0.549305 0.04643 Final line search alpha, max atom move = 1.02035e-06 4.73749e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021149 | 0.021149 | 0.021149 | 0.0 | 73.07 Neigh | 0.0045743 | 0.0045743 | 0.0045743 | 0.0 | 15.80 Comm | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.002178 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 10422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10422 -410.31596 -410.31596 -144.02727 144.56811 -40.333301 -536.31663 -410.31596 0 10459 -410.32079 -410.32079 1.6274615 40.224152 -35.932829 0.59106216 -410.32079 0 Loop time of 0.0624001 on 1 procs for 37 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.315960043 -410.32079438 -410.32079438 Force two-norm initial, final = 0.510654 0.0711129 Force max component initial, final = 0.460079 0.0344974 Final line search alpha, max atom move = 2.21159e-06 7.62939e-08 Iterations, force evaluations = 37 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044991 | 0.044991 | 0.044991 | 0.0 | 72.10 Neigh | 0.010436 | 0.010436 | 0.010436 | 0.0 | 16.72 Comm | 0.0022345 | 0.0022345 | 0.0022345 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004687 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10459 -410.37324 -410.37324 -139.39943 204.21214 -79.630383 -542.78003 -410.37324 0 10468 -410.3745 -410.3745 31.999985 84.768556 -17.516721 28.74812 -410.3745 0 Loop time of 0.025347 on 1 procs for 9 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.373240884 -410.374498299 -410.374498299 Force two-norm initial, final = 0.520957 0.106739 Force max component initial, final = 0.465561 0.0726866 Final line search alpha, max atom move = 1.04963e-06 7.62939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019262 | 0.019262 | 0.019262 | 0.0 | 75.99 Neigh | 0.0032103 | 0.0032103 | 0.0032103 | 0.0 | 12.67 Comm | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.001993 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10468 -410.4166 -410.4166 -102.33199 211.90474 -84.131962 -434.76874 -410.4166 0 10481 -410.41874 -410.41874 130.14875 62.029207 118.34544 210.07159 -410.41874 0 Loop time of 0.0334442 on 1 procs for 13 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.416597714 -410.418739269 -410.418739269 Force two-norm initial, final = 0.441595 0.226938 Force max component initial, final = 0.372864 0.180186 Final line search alpha, max atom move = 2.11709e-07 3.8147e-08 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027009 | 0.027009 | 0.027009 | 0.0 | 80.76 Neigh | 0.0023541 | 0.0023541 | 0.0023541 | 0.0 | 7.04 Comm | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.11 Other | | 0.002954 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10481 -410.44674 -410.44674 6.7009165 118.94459 44.681092 -143.52294 -410.44674 0 10488 -410.44789 -410.44789 32.319731 73.547256 54.254469 -30.842532 -410.44789 0 Loop time of 0.0231869 on 1 procs for 7 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446744914 -410.447891057 -410.447891057 Force two-norm initial, final = 0.220275 0.123873 Force max component initial, final = 0.123065 0.0630579 Final line search alpha, max atom move = 5.21355e-07 3.28755e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017465 | 0.017465 | 0.017465 | 0.0 | 75.32 Neigh | 0.0031967 | 0.0031967 | 0.0031967 | 0.0 | 13.79 Comm | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001711 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 10488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10488 -410.45913 -410.45913 -41.827357 93.387714 3.098848 -221.96863 -410.45913 0 10490 -410.45914 -410.45914 69.31005 79.835871 57.74992 70.34436 -410.45914 0 Loop time of 0.0171039 on 1 procs for 2 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459129271 -410.45913868 -410.45913868 Force two-norm initial, final = 0.228723 0.142796 Force max component initial, final = 0.190323 0.0684438 Final line search alpha, max atom move = 4.06362e-07 2.7813e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014282 | 0.014282 | 0.014282 | 0.0 | 83.50 Neigh | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 4.28 Comm | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001534 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10490 -410.45172 -410.45172 80.967369 98.603058 53.808053 90.490995 -410.45172 0 10491 -410.45172 -410.45172 80.967369 98.603058 53.808053 90.490995 -410.45172 0 Loop time of 0.02051 on 1 procs for 1 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451715684 -410.451715684 -410.451715684 Force two-norm initial, final = 0.158499 0.158499 Force max component initial, final = 0.0845383 0.0845383 Final line search alpha, max atom move = 4.51239e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017298 | 0.017298 | 0.017298 | 0.0 | 84.34 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 3.78 Comm | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.13 Other | | 0.001821 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10491 -410.42577 -410.42577 172.34131 103.85459 94.103195 319.06614 -410.42577 0 10494 -410.42578 -410.42578 80.462287 26.427334 19.111909 195.84762 -410.42578 0 Loop time of 0.0270631 on 1 procs for 3 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.425772276 -410.425782073 -410.425782073 Force two-norm initial, final = 0.325204 0.213063 Force max component initial, final = 0.273554 0.167916 Final line search alpha, max atom move = 2.27179e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020414 | 0.020414 | 0.020414 | 0.0 | 75.43 Neigh | 0.003345 | 0.003345 | 0.003345 | 0.0 | 12.36 Comm | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002319 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 10494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10494 -410.38231 -410.38231 211.92844 -39.575322 79.007732 596.35291 -410.38231 0 10500 -410.38424 -410.38424 58.963031 -179.57602 -36.50892 392.97404 -410.38424 0 10507 -410.38446 -410.38446 14.449869 85.650581 160.84412 -203.1451 -410.38446 0 Loop time of 0.0334091 on 1 procs for 13 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.382309043 -410.384458553 -410.384458553 Force two-norm initial, final = 0.566566 0.240801 Force max component initial, final = 0.511323 0.174133 Final line search alpha, max atom move = 1.36959e-07 2.38491e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024977 | 0.024977 | 0.024977 | 0.0 | 74.76 Neigh | 0.0045445 | 0.0045445 | 0.0045445 | 0.0 | 13.60 Comm | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 3.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002654 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10507 -410.32803 -410.32803 143.87805 -79.294097 208.05346 302.87479 -410.32803 0 10508 -410.32803 -410.32803 143.87805 -79.294097 208.05346 302.87479 -410.32803 0 Loop time of 0.0154228 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.328031673 -410.328031673 -410.328031673 Force two-norm initial, final = 0.362677 0.362677 Force max component initial, final = 0.259732 0.259732 Final line search alpha, max atom move = 7.34351e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012929 | 0.012929 | 0.012929 | 0.0 | 83.83 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 4.86 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001235 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10508 -410.25945 -410.25945 276.8125 -314.6282 232.96419 912.10151 -410.25945 0 10518 -410.26477 -410.26477 55.995485 -30.702681 147.98324 50.705894 -410.26477 0 Loop time of 0.0298529 on 1 procs for 10 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.259449577 -410.26477281 -410.26477281 Force two-norm initial, final = 0.919048 0.196587 Force max component initial, final = 0.782179 0.126924 Final line search alpha, max atom move = 3.0055e-07 3.8147e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024221 | 0.024221 | 0.024221 | 0.0 | 81.14 Neigh | 0.001514 | 0.001514 | 0.001514 | 0.0 | 5.07 Comm | 0.000947 | 0.000947 | 0.000947 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.003148 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10518 -410.23361 -410.23361 227.50381 39.653674 88.159714 554.69804 -410.23361 0 10521 -410.23368 -410.23368 97.188831 121.55123 123.73179 46.283482 -410.23368 0 Loop time of 0.020015 on 1 procs for 3 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 = -410.233614723 -410.233684663 -410.233684663 Force two-norm initial, final = 0.507688 0.218575 Force max component initial, final = 0.475787 0.106148 Final line search alpha, max atom move = 1.58092e-07 1.67811e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0155 | 0.0155 | 0.0155 | 0.0 | 77.44 Neigh | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 11.52 Comm | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001521 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10521 -410.15796 -410.15796 264.51149 -83.410622 105.01414 771.93095 -410.15796 0 10549 -410.16659 -410.16659 39.093841 57.188386 -5.1718223 65.264959 -410.16659 0 Loop time of 0.0484068 on 1 procs for 28 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 = -410.157964918 -410.166585895 -410.166585895 Force two-norm initial, final = 0.742405 0.0852418 Force max component initial, final = 0.662181 0.0559794 Final line search alpha, max atom move = 1.27322e-06 7.12739e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037556 | 0.037556 | 0.037556 | 0.0 | 77.58 Neigh | 0.005286 | 0.005286 | 0.005286 | 0.0 | 10.92 Comm | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.11 Other | | 0.003918 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10549 -410.09902 -410.09902 240.19859 -43.699304 -32.907986 797.20305 -410.09902 0 10550 -410.09902 -410.09902 240.19859 -43.699304 -32.907986 797.20305 -410.09902 0 Loop time of 0.0187709 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.099021658 -410.099021658 -410.099021658 Force two-norm initial, final = 0.712172 0.712172 Force max component initial, final = 0.684024 0.684024 Final line search alpha, max atom move = 1.39421e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015795 | 0.015795 | 0.015795 | 0.0 | 84.14 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 3.88 Comm | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001663 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10550 -410.03644 -410.03644 460.26804 -105.15295 -56.286613 1542.2437 -410.03644 0 10565 -410.04496 -410.04496 67.744066 71.746886 68.155443 63.32987 -410.04496 0 Loop time of 0.044395 on 1 procs for 15 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.036443275 -410.044957181 -410.044957181 Force two-norm initial, final = 1.38383 0.159052 Force max component initial, final = 1.32329 0.0615976 Final line search alpha, max atom move = 2.59602e-07 1.59909e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029034 | 0.029034 | 0.029034 | 0.0 | 65.40 Neigh | 0.010042 | 0.010042 | 0.010042 | 0.0 | 22.62 Comm | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 4.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003454 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 10565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10565 -409.99724 -409.99724 279.62613 41.985277 64.591754 732.30136 -409.99724 0 10582 -410.00304 -410.00304 76.718184 92.055608 105.23062 32.86833 -410.00304 0 Loop time of 0.0378139 on 1 procs for 17 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.997235578 -410.003039411 -410.003039411 Force two-norm initial, final = 0.688797 0.164731 Force max component initial, final = 0.628581 0.0903559 Final line search alpha, max atom move = 2.34648e-07 2.12019e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025628 | 0.025628 | 0.025628 | 0.0 | 67.77 Neigh | 0.008023 | 0.008023 | 0.008023 | 0.0 | 21.22 Comm | 0.00144 | 0.00144 | 0.00144 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002693 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10582 -409.97015 -409.97015 272.20047 92.573355 127.4011 596.62695 -409.97015 0 10600 -409.97426 -409.97426 -68.367214 -36.193662 -39.309064 -129.59892 -409.97426 0 10626 -409.97578 -409.97578 21.208747 23.549013 24.036574 16.040655 -409.97578 0 Loop time of 0.0723369 on 1 procs for 44 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.97015119 -409.975775829 -409.975775829 Force two-norm initial, final = 0.553959 0.0974793 Force max component initial, final = 0.512254 0.0206432 Final line search alpha, max atom move = 9.2396e-07 1.90735e-08 Iterations, force evaluations = 44 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048053 | 0.048053 | 0.048053 | 0.0 | 66.43 Neigh | 0.01615 | 0.01615 | 0.01615 | 0.0 | 22.33 Comm | 0.0031571 | 0.0031571 | 0.0031571 | 0.0 | 4.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.07 Other | | 0.004905 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10626 -409.95615 -409.95615 181.09524 51.58078 57.993746 433.71119 -409.95615 0 10682 -409.95992 -409.95992 30.351643 -7.0793172 -41.562493 139.69674 -409.95992 0 Loop time of 0.11241 on 1 procs for 56 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.956153185 -409.959922989 -409.959922989 Force two-norm initial, final = 0.409161 0.130851 Force max component initial, final = 0.372477 0.119979 Final line search alpha, max atom move = 5.13249e-07 6.15793e-08 Iterations, force evaluations = 56 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066809 | 0.066809 | 0.066809 | 0.0 | 59.43 Neigh | 0.033559 | 0.033559 | 0.033559 | 0.0 | 29.85 Comm | 0.0047112 | 0.0047112 | 0.0047112 | 0.0 | 4.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.07 Other | | 0.007256 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 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 : 10682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10682 -409.95135 -409.95135 128.74693 27.303951 -13.967748 372.9046 -409.95135 0 10700 -409.95179 -409.95179 219.93379 79.473675 197.00629 383.3214 -409.95179 0 10726 -409.95243 -409.95243 13.886997 15.565646 21.60035 4.4949958 -409.95243 0 Loop time of 0.093339 on 1 procs for 44 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.951347634 -409.952433255 -409.952433255 Force two-norm initial, final = 0.328421 0.0409842 Force max component initial, final = 0.320314 0.0185572 Final line search alpha, max atom move = 4.61353e-06 8.56143e-08 Iterations, force evaluations = 44 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059798 | 0.059798 | 0.059798 | 0.0 | 64.07 Neigh | 0.022904 | 0.022904 | 0.022904 | 0.0 | 24.54 Comm | 0.0036533 | 0.0036533 | 0.0036533 | 0.0 | 3.91 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.08 Other | | 0.006884 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10726 -409.95201 -409.95201 34.461422 35.79742 26.59747 40.989375 -409.95201 0 10727 -409.95201 -409.95201 34.461422 35.79742 26.59747 40.989375 -409.95201 0 Loop time of 0.0176611 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.952012204 -409.952012204 -409.952012204 Force two-norm initial, final = 0.0642894 0.0642894 Force max component initial, final = 0.0352125 0.0352125 Final line search alpha, max atom move = 2.16667e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01448 | 0.01448 | 0.01448 | 0.0 | 81.99 Neigh | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 6.58 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001456 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10727 -409.95885 -409.95885 -24.088876 36.666402 5.5467585 -114.47979 -409.95885 0 10729 -409.95886 -409.95886 32.42231 43.112551 32.842556 21.311823 -409.95886 0 Loop time of 0.0199552 on 1 procs for 2 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 = -409.958846665 -409.958859293 -409.958859293 Force two-norm initial, final = 0.110341 0.062971 Force max component initial, final = 0.0983455 0.0370341 Final line search alpha, max atom move = 1.7042e-06 6.31134e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01645 | 0.01645 | 0.01645 | 0.0 | 82.43 Neigh | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 5.61 Comm | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001752 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 10729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10729 -409.9733 -409.9733 -90.508959 39.065951 -7.6877546 -302.90507 -409.9733 0 10742 -409.97395 -409.97395 22.352562 -33.358101 8.3776333 92.038155 -409.97395 0 Loop time of 0.033864 on 1 procs for 13 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.973301807 -409.973953378 -409.973953378 Force two-norm initial, final = 0.281339 0.089604 Force max component initial, final = 0.260204 0.0790705 Final line search alpha, max atom move = 1.20646e-06 9.53957e-08 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024067 | 0.024067 | 0.024067 | 0.0 | 71.07 Neigh | 0.0061088 | 0.0061088 | 0.0061088 | 0.0 | 18.04 Comm | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.00241 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 10742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10742 -409.99761 -409.99761 -143.91321 -24.921537 -36.787799 -370.03029 -409.99761 0 10754 -409.99878 -409.99878 138.16488 166.67643 117.3492 130.469 -409.99878 0 Loop time of 0.0299029 on 1 procs for 12 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.997607342 -409.998780918 -409.998780918 Force two-norm initial, final = 0.34581 0.212037 Force max component initial, final = 0.317829 0.143133 Final line search alpha, max atom move = 2.07653e-07 2.97219e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020443 | 0.020443 | 0.020443 | 0.0 | 68.36 Neigh | 0.0063341 | 0.0063341 | 0.0063341 | 0.0 | 21.18 Comm | 0.001106 | 0.001106 | 0.001106 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.00199 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 10754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10754 -410.03251 -410.03251 -53.412806 190.20709 83.725497 -434.171 -410.03251 0 10757 -410.03265 -410.03265 27.270484 19.945279 6.7401627 55.12601 -410.03265 0 Loop time of 0.0229599 on 1 procs for 3 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.032507065 -410.032652989 -410.032652989 Force two-norm initial, final = 0.446069 0.173295 Force max component initial, final = 0.372828 0.0573478 Final line search alpha, max atom move = 4.02835e-07 2.31017e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018614 | 0.018614 | 0.018614 | 0.0 | 81.07 Neigh | 0.001797 | 0.001797 | 0.001797 | 0.0 | 7.83 Comm | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001785 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10757 -410.07408 -410.07408 -177.46302 41.192841 -10.993476 -562.58841 -410.07408 0 10780 -410.08192 -410.08192 24.928501 18.505237 48.904952 7.3753129 -410.08192 0 Loop time of 0.0448971 on 1 procs for 23 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.074076314 -410.081920588 -410.081920588 Force two-norm initial, final = 0.579212 0.0809165 Force max component initial, final = 0.483072 0.0419816 Final line search alpha, max atom move = 1.20649e-06 5.06504e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029958 | 0.029958 | 0.029958 | 0.0 | 66.73 Neigh | 0.010207 | 0.010207 | 0.010207 | 0.0 | 22.74 Comm | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.002972 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10780 -410.13627 -410.13627 -191.17395 53.541911 59.049253 -686.11303 -410.13627 0 10800 -410.13958 -410.13958 -230.99142 -533.37565 -54.156622 -105.44197 -410.13958 0 10803 -410.13972 -410.13972 49.70953 33.091814 78.704641 37.332135 -410.13972 0 Loop time of 0.0439019 on 1 procs for 23 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 = -410.136271336 -410.139715028 -410.139715028 Force two-norm initial, final = 0.627361 0.106873 Force max component initial, final = 0.588976 0.0675422 Final line search alpha, max atom move = 5.39897e-07 3.64658e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031688 | 0.031688 | 0.031688 | 0.0 | 72.18 Neigh | 0.0074861 | 0.0074861 | 0.0074861 | 0.0 | 17.05 Comm | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 3.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.003147 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 10803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10803 -410.20041 -410.20041 -152.38166 114.02985 98.453868 -669.62869 -410.20041 0 10821 -410.20411 -410.20411 99.916366 95.918274 34.680712 169.15011 -410.20411 0 Loop time of 0.0418072 on 1 procs for 18 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.200409433 -410.204109704 -410.204109704 Force two-norm initial, final = 0.632555 0.179392 Force max component initial, final = 0.574691 0.145198 Final line search alpha, max atom move = 2.62724e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028378 | 0.028378 | 0.028378 | 0.0 | 67.88 Neigh | 0.0089657 | 0.0089657 | 0.0089657 | 0.0 | 21.45 Comm | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002911 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 10821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10821 -410.26681 -410.26681 -80.149298 243.82261 44.90768 -529.17819 -410.26681 0 10874 -410.27194 -410.27194 185.80407 188.1354 221.72581 147.55102 -410.27194 0 Loop time of 0.0885019 on 1 procs for 53 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.266808379 -410.271937035 -410.271937035 Force two-norm initial, final = 0.534832 0.283023 Force max component initial, final = 0.454046 0.190213 Final line search alpha, max atom move = 9.05043e-08 1.72151e-08 Iterations, force evaluations = 53 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058104 | 0.058104 | 0.058104 | 0.0 | 65.65 Neigh | 0.021086 | 0.021086 | 0.021086 | 0.0 | 23.83 Comm | 0.0033598 | 0.0033598 | 0.0033598 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.09 Other | | 0.005877 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 10874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10874 -410.33119 -410.33119 6.4778386 342.13304 209.38525 -532.08478 -410.33119 0 10893 -410.33378 -410.33378 307.79121 77.595077 402.66974 443.10881 -410.33378 0 Loop time of 0.0407441 on 1 procs for 19 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.33119194 -410.333782505 -410.333782505 Force two-norm initial, final = 0.60517 0.522741 Force max component initial, final = 0.456428 0.380205 Final line search alpha, max atom move = 2.51562e-08 9.56452e-09 Iterations, force evaluations = 19 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029632 | 0.029632 | 0.029632 | 0.0 | 72.73 Neigh | 0.006284 | 0.006284 | 0.006284 | 0.0 | 15.42 Comm | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.003319 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10893 -410.3837 -410.3837 107.9489 145.08989 369.212 -190.45519 -410.3837 0 10900 -410.3859 -410.3859 26.987693 81.195697 15.858893 -16.091511 -410.3859 0 10903 -410.38592 -410.38592 142.62039 81.265831 149.74297 196.85235 -410.38592 0 Loop time of 0.035681 on 1 procs for 10 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.383695887 -410.385917167 -410.385917167 Force two-norm initial, final = 0.432705 0.243622 Force max component initial, final = 0.316633 0.168851 Final line search alpha, max atom move = 1.15361e-07 1.94788e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027861 | 0.027861 | 0.027861 | 0.0 | 78.08 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 10.48 Comm | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 3.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002836 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10903 -410.42304 -410.42304 -68.983115 34.960958 109.41803 -351.32834 -410.42304 0 10916 -410.42794 -410.42794 30.17427 67.657064 28.876591 -6.0108439 -410.42794 0 Loop time of 0.0452259 on 1 procs for 13 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.423041898 -410.427942895 -410.427942895 Force two-norm initial, final = 0.368385 0.128666 Force max component initial, final = 0.30128 0.0580092 Final line search alpha, max atom move = 4.46285e-07 2.58886e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029568 | 0.029568 | 0.029568 | 0.0 | 65.38 Neigh | 0.01009 | 0.01009 | 0.01009 | 0.0 | 22.31 Comm | 0.0021327 | 0.0021327 | 0.0021327 | 0.0 | 4.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.003408 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 10916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10916 -410.4512 -410.4512 -154.81485 -48.950524 12.313081 -427.80712 -410.4512 0 10918 -410.45129 -410.45129 128.13323 160.84004 187.97223 35.587432 -410.45129 0 Loop time of 0.020865 on 1 procs for 2 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451195178 -410.45129149 -410.45129149 Force two-norm initial, final = 0.407136 0.273949 Force max component initial, final = 0.36682 0.161141 Final line search alpha, max atom move = 1.15574e-07 1.86238e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017406 | 0.017406 | 0.017406 | 0.0 | 83.42 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 5.80 Comm | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001604 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 10918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10918 -410.45606 -410.45606 23.610452 33.092693 215.80309 -178.06443 -410.45606 0 10940 -410.46253 -410.46253 64.962603 100.48515 -45.838852 140.24152 -410.46253 0 Loop time of 0.0503891 on 1 procs for 22 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456062509 -410.462532344 -410.462532344 Force two-norm initial, final = 0.315767 0.17974 Force max component initial, final = 0.185 0.120245 Final line search alpha, max atom move = 3.17244e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036098 | 0.036098 | 0.036098 | 0.0 | 71.64 Neigh | 0.0087185 | 0.0087185 | 0.0087185 | 0.0 | 17.30 Comm | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003752 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 19 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 : 10940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10940 -410.44876 -410.44876 45.202031 -34.641685 41.755098 128.49268 -410.44876 0 10941 -410.44876 -410.44876 45.202031 -34.641685 41.755098 128.49268 -410.44876 0 Loop time of 0.0194459 on 1 procs for 1 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.448761772 -410.448761772 -410.448761772 Force two-norm initial, final = 0.15386 0.15386 Force max component initial, final = 0.110141 0.110141 Final line search alpha, max atom move = 3.46346e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01619 | 0.01619 | 0.01619 | 0.0 | 83.25 Neigh | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 5.97 Comm | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001528 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 10941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10941 -410.41612 -410.41612 89.862868 -204.47621 153.62561 320.4392 -410.41612 0 10953 -410.41764 -410.41764 137.54629 -120.23849 221.7564 311.12097 -410.41764 0 Loop time of 0.0297499 on 1 procs for 12 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.416122772 -410.417637277 -410.417637277 Force two-norm initial, final = 0.379022 0.347343 Force max component initial, final = 0.274674 0.266673 Final line search alpha, max atom move = 8.72033e-08 2.32548e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022628 | 0.022628 | 0.022628 | 0.0 | 76.06 Neigh | 0.003861 | 0.003861 | 0.003861 | 0.0 | 12.98 Comm | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002236 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 10953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10953 -410.37006 -410.37006 217.37332 -335.91751 324.66074 663.37673 -410.37006 0 10957 -410.37028 -410.37028 133.18706 113.77371 113.59522 172.19226 -410.37028 0 Loop time of 0.0207109 on 1 procs for 4 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.370058107 -410.370282261 -410.370282261 Force two-norm initial, final = 0.710125 0.245517 Force max component initial, final = 0.56862 0.147563 Final line search alpha, max atom move = 1.89893e-07 2.80212e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01699 | 0.01699 | 0.01699 | 0.0 | 82.03 Neigh | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 7.34 Comm | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.00153 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 10957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10957 -410.31125 -410.31125 250.66971 -113.72145 196.24473 669.48586 -410.31125 0 10965 -410.3148 -410.3148 58.410326 31.437885 133.48931 10.303786 -410.3148 0 Loop time of 0.0216401 on 1 procs for 8 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.311247451 -410.314795692 -410.314795692 Force two-norm initial, final = 0.672206 0.185047 Force max component initial, final = 0.573896 0.114451 Final line search alpha, max atom move = 3.2431e-07 3.71175e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017555 | 0.017555 | 0.017555 | 0.0 | 81.12 Neigh | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 7.57 Comm | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.00175 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10965 -410.2546 -410.2546 222.48128 -117.45178 184.21677 600.67887 -410.2546 0 10978 -410.25785 -410.25785 91.946193 74.06611 251.39482 -49.622346 -410.25785 0 Loop time of 0.0334899 on 1 procs for 13 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.254595073 -410.25784719 -410.25784719 Force two-norm initial, final = 0.577557 0.259369 Force max component initial, final = 0.515008 0.215593 Final line search alpha, max atom move = 1.7694e-07 3.8147e-08 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025402 | 0.025402 | 0.025402 | 0.0 | 75.85 Neigh | 0.0045176 | 0.0045176 | 0.0045176 | 0.0 | 13.49 Comm | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002399 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 10978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10978 -410.20263 -410.20263 292.46271 5.0955622 277.40999 594.88259 -410.20263 0 10999 -410.20546 -410.20546 42.398376 -30.101369 102.78132 54.515175 -410.20546 0 Loop time of 0.0488191 on 1 procs for 21 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.202629825 -410.205463931 -410.205463931 Force two-norm initial, final = 0.585157 0.125013 Force max component initial, final = 0.510118 0.0881535 Final line search alpha, max atom move = 4.32733e-07 3.8147e-08 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03514 | 0.03514 | 0.03514 | 0.0 | 71.98 Neigh | 0.0080659 | 0.0080659 | 0.0080659 | 0.0 | 16.52 Comm | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003767 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 10999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10999 -410.15776 -410.15776 254.40936 -60.312282 108.90422 714.63614 -410.15776 0 11000 -410.1578 -410.1578 -243.3768 -344.26455 -273.60223 -112.26362 -410.1578 0 11013 -410.16056 -410.16056 104.93829 76.996132 138.29017 99.52856 -410.16056 0 Loop time of 0.0389879 on 1 procs for 14 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.157762283 -410.160558766 -410.160558766 Force two-norm initial, final = 0.646632 0.200762 Force max component initial, final = 0.612941 0.118643 Final line search alpha, max atom move = 1.46131e-07 1.73375e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026083 | 0.026083 | 0.026083 | 0.0 | 66.90 Neigh | 0.0085711 | 0.0085711 | 0.0085711 | 0.0 | 21.98 Comm | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 3.86 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.00278 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 11013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11013 -410.12486 -410.12486 300.92055 76.700444 126.61097 699.45022 -410.12486 0 11038 -410.12685 -410.12685 101.90113 142.65152 -19.782525 182.83441 -410.12685 0 Loop time of 0.0491881 on 1 procs for 25 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.124856769 -410.126853721 -410.126853721 Force two-norm initial, final = 0.622707 0.207112 Force max component initial, final = 0.600033 0.156831 Final line search alpha, max atom move = 2.43236e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031919 | 0.031919 | 0.031919 | 0.0 | 64.89 Neigh | 0.01208 | 0.01208 | 0.01208 | 0.0 | 24.56 Comm | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003183 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 11038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11038 -410.1007 -410.1007 282.2926 174.94823 -39.81904 711.74862 -410.1007 0 11046 -410.102 -410.102 85.213004 71.754543 59.528826 124.35564 -410.102 0 Loop time of 0.0280879 on 1 procs for 8 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 = -410.100699813 -410.102001922 -410.102001922 Force two-norm initial, final = 0.65044 0.159074 Force max component initial, final = 0.610687 0.106686 Final line search alpha, max atom move = 3.57563e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019546 | 0.019546 | 0.019546 | 0.0 | 69.59 Neigh | 0.0054708 | 0.0054708 | 0.0054708 | 0.0 | 19.48 Comm | 0.001054 | 0.001054 | 0.001054 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001993 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11046 -410.0865 -410.0865 227.90487 124.59297 39.461175 519.66047 -410.0865 0 11077 -410.09071 -410.09071 41.118486 36.20097 13.265514 73.888974 -410.09071 0 Loop time of 0.057313 on 1 procs for 31 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.086495349 -410.090706195 -410.090706195 Force two-norm initial, final = 0.477102 0.078381 Force max component initial, final = 0.445957 0.0634067 Final line search alpha, max atom move = 1.00413e-06 6.36684e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036433 | 0.036433 | 0.036433 | 0.0 | 63.57 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 24.67 Comm | 0.0028193 | 0.0028193 | 0.0028193 | 0.0 | 4.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.00388 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11077 -410.08619 -410.08619 115.10349 81.440324 4.3290258 259.54111 -410.08619 0 11098 -410.08658 -410.08658 17.921305 20.604931 21.983969 11.175014 -410.08658 0 Loop time of 0.0473959 on 1 procs for 21 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.086186693 -410.086578163 -410.086578163 Force two-norm initial, final = 0.241852 0.0424901 Force max component initial, final = 0.222773 0.0188724 Final line search alpha, max atom move = 6.48785e-06 1.22441e-07 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031186 | 0.031186 | 0.031186 | 0.0 | 65.80 Neigh | 0.010942 | 0.010942 | 0.010942 | 0.0 | 23.09 Comm | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.00337 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 11098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11098 -410.09121 -410.09121 14.845644 33.752386 29.217721 -18.433176 -410.09121 0 11099 -410.09121 -410.09121 14.845644 33.752386 29.217721 -18.433176 -410.09121 0 Loop time of 0.013567 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.091205503 -410.091205503 -410.091205503 Force two-norm initial, final = 0.0559654 0.0559654 Force max component initial, final = 0.0289734 0.0289734 Final line search alpha, max atom move = 2.63324e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012152 | 0.012152 | 0.012152 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.001056 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 11099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11099 -410.10434 -410.10434 -58.925099 20.358286 49.930353 -247.06394 -410.10434 0 11100 -410.10439 -410.10439 74.171977 83.386237 94.286202 44.843491 -410.10439 0 11101 -410.10439 -410.10439 74.171977 83.386237 94.286202 44.843491 -410.10439 0 Loop time of 0.0182171 on 1 procs for 2 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.104342532 -410.104386267 -410.104386267 Force two-norm initial, final = 0.234369 0.144385 Force max component initial, final = 0.212083 0.0809261 Final line search alpha, max atom move = 4.06539e-07 3.28996e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015278 | 0.015278 | 0.015278 | 0.0 | 83.86 Neigh | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 3.99 Comm | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 3.02 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.00163 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11101 -410.12533 -410.12533 -46.186847 70.766486 121.04197 -330.369 -410.12533 0 11111 -410.12682 -410.12682 61.743589 83.049896 79.630222 22.550649 -410.12682 0 Loop time of 0.031081 on 1 procs for 10 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.125329082 -410.126823745 -410.126823745 Force two-norm initial, final = 0.359041 0.117103 Force max component initial, final = 0.283565 0.0712762 Final line search alpha, max atom move = 5.32984e-07 3.79891e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021354 | 0.021354 | 0.021354 | 0.0 | 68.71 Neigh | 0.0062847 | 0.0062847 | 0.0062847 | 0.0 | 20.22 Comm | 0.001225 | 0.001225 | 0.001225 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002193 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 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 : 11111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11111 -410.15644 -410.15644 -87.47292 92.010474 101.84502 -456.27426 -410.15644 0 11127 -410.15842 -410.15842 15.960554 8.7654873 11.377769 27.738405 -410.15842 0 Loop time of 0.0362 on 1 procs for 16 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.156438891 -410.158420137 -410.158420137 Force two-norm initial, final = 0.438946 0.0559805 Force max component initial, final = 0.391587 0.0238095 Final line search alpha, max atom move = 3.20435e-06 7.62939e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023751 | 0.023751 | 0.023751 | 0.0 | 65.61 Neigh | 0.0087476 | 0.0087476 | 0.0087476 | 0.0 | 24.16 Comm | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002327 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 11127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11127 -410.1965 -410.1965 -153.84768 35.784857 20.485802 -517.8137 -410.1965 0 11138 -410.1987 -410.1987 -4.2796679 -203.57373 108.24912 82.485608 -410.1987 0 Loop time of 0.0376918 on 1 procs for 11 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.196501974 -410.198695922 -410.198695922 Force two-norm initial, final = 0.482439 0.219769 Force max component initial, final = 0.444353 0.174632 Final line search alpha, max atom move = 2.18442e-07 3.8147e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027081 | 0.027081 | 0.027081 | 0.0 | 71.85 Neigh | 0.0064757 | 0.0064757 | 0.0064757 | 0.0 | 17.18 Comm | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002787 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 11138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11138 -410.24428 -410.24428 -190.48113 -168.89031 100.13949 -502.69257 -410.24428 0 11145 -410.24628 -410.24628 99.324436 125.00255 61.973834 110.99693 -410.24628 0 Loop time of 0.0242782 on 1 procs for 7 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.244283855 -410.246284046 -410.246284046 Force two-norm initial, final = 0.506109 0.177011 Force max component initial, final = 0.431316 0.107243 Final line search alpha, max atom move = 3.03149e-07 3.25107e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018626 | 0.018626 | 0.018626 | 0.0 | 76.72 Neigh | 0.0030162 | 0.0030162 | 0.0030162 | 0.0 | 12.42 Comm | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001807 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11145 -410.29684 -410.29684 -87.14547 180.52008 35.986326 -477.94282 -410.29684 0 11200 -410.30211 -410.30211 -32.341888 -38.189181 -31.828923 -27.007559 -410.30211 0 Loop time of 0.0975499 on 1 procs for 55 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.29683939 -410.302113388 -410.302113388 Force two-norm initial, final = 0.482824 0.0635365 Force max component initial, final = 0.409982 0.0327521 Final line search alpha, max atom move = 3.19039e-06 1.04492e-07 Iterations, force evaluations = 55 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064952 | 0.064952 | 0.064952 | 0.0 | 66.58 Neigh | 0.02181 | 0.02181 | 0.02181 | 0.0 | 22.36 Comm | 0.0036483 | 0.0036483 | 0.0036483 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.08 Other | | 0.007063 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11200 -410.35573 -410.35573 -192.24769 90.294066 -79.841583 -587.19556 -410.35573 0 11208 -410.3568 -410.3568 19.803949 -16.060652 -14.09187 89.564368 -410.3568 0 Loop time of 0.033782 on 1 procs for 8 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.355733659 -410.356803137 -410.356803137 Force two-norm initial, final = 0.533021 0.0934598 Force max component initial, final = 0.50366 0.0768364 Final line search alpha, max atom move = 9.9294e-07 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023958 | 0.023958 | 0.023958 | 0.0 | 70.92 Neigh | 0.0058 | 0.0058 | 0.0058 | 0.0 | 17.17 Comm | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.00274 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11208 -410.40411 -410.40411 -109.78926 144.11207 -83.828539 -389.6513 -410.40411 0 11211 -410.40419 -410.40419 36.987516 46.784602 12.667261 51.510684 -410.40419 0 Loop time of 0.020371 on 1 procs for 3 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.404114827 -410.404192932 -410.404192932 Force two-norm initial, final = 0.394431 0.163429 Force max component initial, final = 0.334164 0.0510445 Final line search alpha, max atom move = 4.31715e-07 2.20367e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016248 | 0.016248 | 0.016248 | 0.0 | 79.76 Neigh | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 9.10 Comm | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001598 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 11211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11211 -410.43886 -410.43886 -68.891581 175.02111 -69.884041 -311.81181 -410.43886 0 11213 -410.43897 -410.43897 177.97094 136.99743 136.49409 260.42129 -410.43897 0 Loop time of 0.0189509 on 1 procs for 2 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.438861188 -410.438974447 -410.438974447 Force two-norm initial, final = 0.395955 0.368282 Force max component initial, final = 0.26738 0.223333 Final line search alpha, max atom move = 8.01172e-08 1.78928e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015847 | 0.015847 | 0.015847 | 0.0 | 83.62 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 3.80 Comm | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001777 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11213 -410.45815 -410.45815 109.18362 221.63402 61.743866 44.172972 -410.45815 0 11228 -410.46414 -410.46414 52.044071 21.989506 69.11696 65.025748 -410.46414 0 Loop time of 0.036727 on 1 procs for 15 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458148067 -410.464141421 -410.464141421 Force two-norm initial, final = 0.354818 0.112716 Force max component initial, final = 0.190018 0.0592652 Final line search alpha, max atom move = 7.44093e-07 4.40988e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027136 | 0.027136 | 0.027136 | 0.0 | 73.89 Neigh | 0.0052888 | 0.0052888 | 0.0052888 | 0.0 | 14.40 Comm | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002959 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11228 -410.4665 -410.4665 39.554983 97.225554 13.873484 7.5659106 -410.4665 0 11232 -410.4665 -410.4665 26.32647 77.542933 2.7561119 -1.3196364 -410.4665 0 Loop time of 0.0223639 on 1 procs for 4 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46650224 -410.466503484 -410.466503484 Force two-norm initial, final = 0.114602 0.102094 Force max component initial, final = 0.0833573 0.0664823 Final line search alpha, max atom move = 1.14758e-06 7.62939e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019515 | 0.019515 | 0.019515 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002129 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11232 -410.44941 -410.44941 103.48045 154.56747 -3.7878866 159.66177 -410.44941 0 11233 -410.44941 -410.44941 103.48045 154.56747 -3.7878866 159.66177 -410.44941 0 Loop time of 0.019768 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.449414426 -410.449414426 -410.449414426 Force two-norm initial, final = 0.211912 0.211912 Force max component initial, final = 0.136889 0.136889 Final line search alpha, max atom move = 1.39336e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016381 | 0.016381 | 0.016381 | 0.0 | 82.87 Neigh | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 4.81 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001824 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11233 -410.41323 -410.41323 247.10568 193.96985 26.672739 520.67445 -410.41323 0 11234 -410.41323 -410.41323 247.10568 193.96985 26.672739 520.67445 -410.41323 0 Loop time of 0.0166728 on 1 procs for 1 steps with 116 atoms 120.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.413225631 -410.413225631 -410.413225631 Force two-norm initial, final = 0.512091 0.512091 Force max component initial, final = 0.44641 0.44641 Final line search alpha, max atom move = 4.27264e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013601 | 0.013601 | 0.013601 | 0.0 | 81.57 Neigh | 0.001153 | 0.001153 | 0.001153 | 0.0 | 6.92 Comm | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001383 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11234 -410.35912 -410.35912 416.40972 134.18861 70.233358 1044.8072 -410.35912 0 11244 -410.36418 -410.36418 95.920443 79.907109 80.090727 127.76349 -410.36418 0 Loop time of 0.0360289 on 1 procs for 10 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 = -410.359117657 -410.364184213 -410.364184213 Force two-norm initial, final = 0.96847 0.17941 Force max component initial, final = 0.895784 0.109521 Final line search alpha, max atom move = 2.39567e-07 2.62375e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02556 | 0.02556 | 0.02556 | 0.0 | 70.94 Neigh | 0.0061903 | 0.0061903 | 0.0061903 | 0.0 | 17.18 Comm | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.002979 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11244 -410.30021 -410.30021 248.00036 -91.222694 108.17208 727.05168 -410.30021 0 11256 -410.3025 -410.3025 106.31858 126.21436 114.18952 78.551859 -410.3025 0 Loop time of 0.0293281 on 1 procs for 12 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.300210792 -410.3024953 -410.3024953 Force two-norm initial, final = 0.662255 0.17507 Force max component initial, final = 0.623517 0.10828 Final line search alpha, max atom move = 3.33158e-07 3.60742e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020443 | 0.020443 | 0.020443 | 0.0 | 69.70 Neigh | 0.0051281 | 0.0051281 | 0.0051281 | 0.0 | 17.49 Comm | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002645 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11256 -410.23052 -410.23052 252.88639 -103.62976 117.16512 745.12381 -410.23052 0 11267 -410.23307 -410.23307 47.699694 26.767971 15.567659 100.76345 -410.23307 0 Loop time of 0.035434 on 1 procs for 11 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.230521527 -410.233068235 -410.233068235 Force two-norm initial, final = 0.686337 0.147235 Force max component initial, final = 0.639099 0.0864139 Final line search alpha, max atom move = 4.41445e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02565 | 0.02565 | 0.02565 | 0.0 | 72.39 Neigh | 0.0055711 | 0.0055711 | 0.0055711 | 0.0 | 15.72 Comm | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002912 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 11267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11267 -410.20307 -410.20307 195.90059 85.690982 -61.66579 563.67656 -410.20307 0 11270 -410.20314 -410.20314 95.126353 102.76337 76.856887 105.7588 -410.20314 0 Loop time of 0.021889 on 1 procs for 3 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.203068637 -410.203143237 -410.203143237 Force two-norm initial, final = 0.51054 0.196659 Force max component initial, final = 0.483562 0.0907106 Final line search alpha, max atom move = 2.73764e-07 2.48333e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017823 | 0.017823 | 0.017823 | 0.0 | 81.42 Neigh | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 6.67 Comm | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001899 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11270 -410.12375 -410.12375 285.40082 -97.592557 55.657082 898.13792 -410.12375 0 11285 -410.13142 -410.13142 333.86173 382.29517 303.7935 315.49651 -410.13142 0 Loop time of 0.037477 on 1 procs for 15 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.123746107 -410.131423365 -410.131423365 Force two-norm initial, final = 0.840515 0.507855 Force max component initial, final = 0.770545 0.328089 Final line search alpha, max atom move = 4.3548e-08 1.42876e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026269 | 0.026269 | 0.026269 | 0.0 | 70.09 Neigh | 0.0070152 | 0.0070152 | 0.0070152 | 0.0 | 18.72 Comm | 0.001384 | 0.001384 | 0.001384 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002782 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 15 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 : 11285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11285 -410.06019 -410.06019 554.31553 278.76998 279.99449 1104.1821 -410.06019 0 11300 -410.06621 -410.06621 -759.96111 -769.44003 -653.00378 -857.43953 -410.06621 0 11322 -410.06807 -410.06807 63.039538 58.276796 77.839432 53.002385 -410.06807 0 Loop time of 0.0745032 on 1 procs for 37 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.060194979 -410.068065914 -410.068065914 Force two-norm initial, final = 1.0381 0.105129 Force max component initial, final = 0.947356 0.0668168 Final line search alpha, max atom move = 9.49458e-07 6.34397e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044587 | 0.044587 | 0.044587 | 0.0 | 59.85 Neigh | 0.021681 | 0.021681 | 0.021681 | 0.0 | 29.10 Comm | 0.0030096 | 0.0030096 | 0.0030096 | 0.0 | 4.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.08 Other | | 0.005146 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11322 -410.01002 -410.01002 296.17754 17.392186 72.916529 798.2239 -410.01002 0 11347 -410.01439 -410.01439 55.052361 36.13898 75.504967 53.513136 -410.01439 0 Loop time of 0.0496821 on 1 procs for 25 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.010016079 -410.014388988 -410.014388988 Force two-norm initial, final = 0.719264 0.102814 Force max component initial, final = 0.685162 0.0648326 Final line search alpha, max atom move = 9.63012e-07 6.24345e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031435 | 0.031435 | 0.031435 | 0.0 | 63.27 Neigh | 0.012668 | 0.012668 | 0.012668 | 0.0 | 25.50 Comm | 0.00209 | 0.00209 | 0.00209 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.06 Other | | 0.00346 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 30 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 : 11347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11347 -409.97058 -409.97058 272.75321 11.649112 95.457068 711.15345 -409.97058 0 11373 -409.97375 -409.97375 48.072616 46.507913 46.388722 51.321214 -409.97375 0 Loop time of 0.048326 on 1 procs for 26 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 = -409.970575294 -409.973753488 -409.973753488 Force two-norm initial, final = 0.636236 0.0966018 Force max component initial, final = 0.610594 0.044059 Final line search alpha, max atom move = 8.22173e-07 3.62241e-08 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030998 | 0.030998 | 0.030998 | 0.0 | 64.14 Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 24.89 Comm | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Other | | 0.003363 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 29 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 : 11373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11373 -409.94306 -409.94306 241.96633 40.160034 87.0936 598.64537 -409.94306 0 11393 -409.94544 -409.94544 62.417385 97.366161 78.643111 11.242883 -409.94544 0 Loop time of 0.044497 on 1 procs for 20 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.943058385 -409.945441974 -409.945441974 Force two-norm initial, final = 0.550423 0.127147 Force max component initial, final = 0.514117 0.0836415 Final line search alpha, max atom move = 5.3214e-07 4.4509e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028866 | 0.028866 | 0.028866 | 0.0 | 64.87 Neigh | 0.010626 | 0.010626 | 0.010626 | 0.0 | 23.88 Comm | 0.001827 | 0.001827 | 0.001827 | 0.0 | 4.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.003146 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 24 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 : 11393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11393 -409.92712 -409.92712 213.96576 110.90868 123.04101 407.9476 -409.92712 0 11400 -409.92814 -409.92814 -77.088088 -54.51126 -55.300174 -121.45283 -409.92814 0 11423 -409.93121 -409.93121 4.2388024 -4.8438066 -14.274954 31.835168 -409.93121 0 Loop time of 0.0626712 on 1 procs for 30 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.927116215 -409.931212718 -409.931212718 Force two-norm initial, final = 0.394225 0.060218 Force max component initial, final = 0.350417 0.0273472 Final line search alpha, max atom move = 2.78254e-06 7.60946e-08 Iterations, force evaluations = 30 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042368 | 0.042368 | 0.042368 | 0.0 | 67.60 Neigh | 0.013122 | 0.013122 | 0.013122 | 0.0 | 20.94 Comm | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 3.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.00475 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11423 -409.92342 -409.92342 90.389325 14.42365 16.682343 240.06198 -409.92342 0 11443 -409.92342 -409.92342 80.821604 7.8125387 10.029791 224.62248 -409.92342 0 Loop time of 0.0722299 on 1 procs for 20 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 = -409.923416843 -409.923418294 -409.923418294 Force two-norm initial, final = 0.219361 0.206351 Force max component initial, final = 0.206252 0.192987 Final line search alpha, max atom move = 1.97666e-07 3.8147e-08 Iterations, force evaluations = 20 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047035 | 0.047035 | 0.047035 | 0.0 | 65.12 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 23.67 Comm | 0.0029273 | 0.0029273 | 0.0029273 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.005121 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 11443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11443 -409.92301 -409.92301 97.341038 23.583872 13.810627 254.62862 -409.92301 0 11444 -409.92301 -409.92301 97.341038 23.583872 13.810627 254.62862 -409.92301 0 Loop time of 0.015188 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.923005061 -409.923005061 -409.923005061 Force two-norm initial, final = 0.233931 0.233931 Force max component initial, final = 0.218769 0.218769 Final line search alpha, max atom move = 1.74371e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012819 | 0.012819 | 0.012819 | 0.0 | 84.40 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.92 Comm | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001155 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 11444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11444 -409.92963 -409.92963 39.943026 31.248595 -11.969905 100.55039 -409.92963 0 11445 -409.92963 -409.92963 39.943026 31.248595 -11.969905 100.55039 -409.92963 0 Loop time of 0.0141451 on 1 procs for 1 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.929634165 -409.929634165 -409.929634165 Force two-norm initial, final = 0.107695 0.107695 Force max component initial, final = 0.0863898 0.0863898 Final line search alpha, max atom move = 8.83136e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011894 | 0.011894 | 0.011894 | 0.0 | 84.08 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 5.21 Comm | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.14 Other | | 0.001076 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 11445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11445 -409.94377 -409.94377 -78.764996 40.701316 -60.176439 -216.81987 -409.94377 0 11447 -409.94379 -409.94379 60.450286 109.97436 59.831418 11.545077 -409.94379 0 Loop time of 0.019383 on 1 procs for 2 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.94376935 -409.943785689 -409.943785689 Force two-norm initial, final = 0.209076 0.129402 Force max component initial, final = 0.186285 0.094475 Final line search alpha, max atom move = 3.64156e-07 3.44036e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01639 | 0.01639 | 0.01639 | 0.0 | 84.56 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 3.91 Comm | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001668 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 11447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11447 -409.96619 -409.96619 -103.19714 130.66802 0.9085036 -441.16794 -409.96619 0 11488 -409.96872 -409.96872 55.06853 -27.699323 171.68642 21.218496 -409.96872 0 Loop time of 0.0728149 on 1 procs for 41 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.96618885 -409.968722908 -409.968722908 Force two-norm initial, final = 0.428737 0.151698 Force max component initial, final = 0.378998 0.147481 Final line search alpha, max atom move = 3.5085e-07 5.17439e-08 Iterations, force evaluations = 41 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049553 | 0.049553 | 0.049553 | 0.0 | 68.05 Neigh | 0.015358 | 0.015358 | 0.015358 | 0.0 | 21.09 Comm | 0.0026259 | 0.0026259 | 0.0026259 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.00522 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 11488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11488 -410.00247 -410.00247 -143.57682 0.95795741 123.10228 -554.7907 -410.00247 0 11496 -410.00357 -410.00357 46.638134 35.362801 61.557903 42.993698 -410.00357 0 Loop time of 0.0273671 on 1 procs for 8 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.002474081 -410.003572266 -410.003572266 Force two-norm initial, final = 0.508701 0.0930369 Force max component initial, final = 0.476518 0.0528574 Final line search alpha, max atom move = 1.27572e-06 6.74312e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020214 | 0.020214 | 0.020214 | 0.0 | 73.86 Neigh | 0.0041442 | 0.0041442 | 0.0041442 | 0.0 | 15.14 Comm | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.00205 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11496 -410.04758 -410.04758 -175.6959 58.684136 33.185437 -618.95727 -410.04758 0 11500 -410.04895 -410.04895 137.25158 501.05753 600.37269 -689.67548 -410.04895 0 11513 -410.05061 -410.05061 124.27998 295.15556 20.463452 57.220927 -410.05061 0 Loop time of 0.043838 on 1 procs for 17 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 = -410.047575034 -410.050609048 -410.050609048 Force two-norm initial, final = 0.562919 0.262691 Force max component initial, final = 0.53153 0.253415 Final line search alpha, max atom move = 1.32203e-07 3.35022e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029299 | 0.029299 | 0.029299 | 0.0 | 66.83 Neigh | 0.0097773 | 0.0097773 | 0.0097773 | 0.0 | 22.30 Comm | 0.001627 | 0.001627 | 0.001627 | 0.0 | 3.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003066 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 11513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11513 -410.10493 -410.10493 -110.46317 321.38621 16.052567 -668.82828 -410.10493 0 11534 -410.10876 -410.10876 35.730863 36.00559 76.172995 -4.985994 -410.10876 0 Loop time of 0.034323 on 1 procs for 21 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.104925547 -410.108755052 -410.108755052 Force two-norm initial, final = 0.670649 0.0875387 Force max component initial, final = 0.574189 0.065386 Final line search alpha, max atom move = 7.80502e-07 5.10339e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02693 | 0.02693 | 0.02693 | 0.0 | 78.46 Neigh | 0.0037682 | 0.0037682 | 0.0037682 | 0.0 | 10.98 Comm | 0.001096 | 0.001096 | 0.001096 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002493 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11534 -410.17159 -410.17159 -188.19114 114.32638 87.636248 -766.53604 -410.17159 0 11578 -410.17558 -410.17558 5.4042614 -24.307803 12.424857 28.09573 -410.17558 0 Loop time of 0.0741899 on 1 procs for 44 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.17158974 -410.175584795 -410.175584795 Force two-norm initial, final = 0.695784 0.043731 Force max component initial, final = 0.65795 0.0241216 Final line search alpha, max atom move = 6.32577e-06 1.52588e-07 Iterations, force evaluations = 44 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049692 | 0.049692 | 0.049692 | 0.0 | 66.98 Neigh | 0.016574 | 0.016574 | 0.016574 | 0.0 | 22.34 Comm | 0.0028017 | 0.0028017 | 0.0028017 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.00507 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 11578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11578 -410.24152 -410.24152 -196.53005 124.83915 20.48525 -734.91456 -410.24152 0 11600 -410.24473 -410.24473 -344.05246 -109.22696 -572.86325 -350.06716 -410.24473 0 11609 -410.24535 -410.24535 31.825814 127.24687 -62.591928 30.822496 -410.24535 0 Loop time of 0.052186 on 1 procs for 31 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.241517166 -410.245350535 -410.245350535 Force two-norm initial, final = 0.670527 0.141787 Force max component initial, final = 0.630677 0.109164 Final line search alpha, max atom move = 3.70366e-07 4.04306e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036533 | 0.036533 | 0.036533 | 0.0 | 70.01 Neigh | 0.010106 | 0.010106 | 0.010106 | 0.0 | 19.36 Comm | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 3.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.06 Other | | 0.003597 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11609 -410.30928 -410.30928 -171.38134 283.65245 -69.770635 -728.02584 -410.30928 0 11612 -410.30947 -410.30947 -108.86108 -124.81164 -149.55697 -52.214639 -410.30947 0 Loop time of 0.0206039 on 1 procs for 3 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.30927917 -410.30947352 -410.30947352 Force two-norm initial, final = 0.697359 0.250206 Force max component initial, final = 0.624624 0.128304 Final line search alpha, max atom move = 2.20338e-07 2.82702e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016804 | 0.016804 | 0.016804 | 0.0 | 81.56 Neigh | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 7.56 Comm | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001618 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11612 -410.3612 -410.3612 -325.92327 -67.044147 -173.7294 -736.99626 -410.3612 0 11620 -410.36786 -410.36786 59.527171 48.429175 173.1904 -43.03806 -410.36786 0 Loop time of 0.028841 on 1 procs for 8 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.36120164 -410.367863425 -410.367863425 Force two-norm initial, final = 0.741571 0.213415 Force max component initial, final = 0.632287 0.148558 Final line search alpha, max atom move = 2.56782e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021973 | 0.021973 | 0.021973 | 0.0 | 76.19 Neigh | 0.0036128 | 0.0036128 | 0.0036128 | 0.0 | 12.53 Comm | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002246 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11620 -410.41041 -410.41041 -186.20993 -18.584923 140.76566 -680.81055 -410.41041 0 11622 -410.41061 -410.41061 200.5644 226.12321 288.83016 86.73984 -410.41061 0 Loop time of 0.0193789 on 1 procs for 2 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.410414189 -410.410612794 -410.410612794 Force two-norm initial, final = 0.638897 0.395964 Force max component initial, final = 0.583884 0.24762 Final line search alpha, max atom move = 6.72988e-08 1.66645e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016462 | 0.016462 | 0.016462 | 0.0 | 84.95 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.92 Comm | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001582 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 11622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11622 -410.43666 -410.43666 -21.174512 68.644145 269.24923 -401.41691 -410.43666 0 11644 -410.45072 -410.45072 88.377385 169.09897 -12.629709 108.66289 -410.45072 0 Loop time of 0.041878 on 1 procs for 22 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.436660105 -410.450718648 -410.450718648 Force two-norm initial, final = 0.535298 0.222992 Force max component initial, final = 0.344168 0.144952 Final line search alpha, max atom move = 1.44583e-07 2.09577e-08 Iterations, force evaluations = 22 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035074 | 0.035074 | 0.035074 | 0.0 | 83.75 Neigh | 0.002187 | 0.002187 | 0.002187 | 0.0 | 5.22 Comm | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.003347 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 11644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11644 -410.46394 -410.46394 -77.9721 -20.431493 22.152022 -235.63683 -410.46394 0 11653 -410.46545 -410.46545 47.854621 116.72856 75.447325 -48.612022 -410.46545 0 Loop time of 0.02882 on 1 procs for 9 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.463939475 -410.465445438 -410.465445438 Force two-norm initial, final = 0.256887 0.177899 Force max component initial, final = 0.201994 0.100056 Final line search alpha, max atom move = 2.18297e-07 2.18418e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020486 | 0.020486 | 0.020486 | 0.0 | 71.08 Neigh | 0.0052807 | 0.0052807 | 0.0052807 | 0.0 | 18.32 Comm | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.001959 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11653 -410.45946 -410.45946 -25.046995 -67.055001 161.35966 -169.44564 -410.45946 0 11655 -410.45951 -410.45951 67.042393 50.543997 26.80864 123.77454 -410.45951 0 Loop time of 0.0188489 on 1 procs for 2 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459463196 -410.459509784 -410.459509784 Force two-norm initial, final = 0.245863 0.174102 Force max component initial, final = 0.145238 0.106101 Final line search alpha, max atom move = 2.17711e-07 2.30993e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015962 | 0.015962 | 0.015962 | 0.0 | 84.69 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 3.91 Comm | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001554 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 11655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11655 -410.43514 -410.43514 72.90152 -139.99466 142.93736 215.76186 -410.43514 0 11677 -410.44114 -410.44114 132.00992 80.161714 335.74979 -19.881745 -410.44114 0 Loop time of 0.0451088 on 1 procs for 22 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.435137361 -410.441136219 -410.441136219 Force two-norm initial, final = 0.280785 0.304639 Force max component initial, final = 0.184924 0.287763 Final line search alpha, max atom move = 1.23202e-07 3.5453e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0318 | 0.0318 | 0.0318 | 0.0 | 70.50 Neigh | 0.0082293 | 0.0082293 | 0.0082293 | 0.0 | 18.24 Comm | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003397 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 19 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 : 11677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11677 -410.39955 -410.39955 192.96056 -148.52371 467.0209 260.38451 -410.39955 0 11680 -410.39964 -410.39964 98.740521 125.6362 90.683402 79.901962 -410.39964 0 Loop time of 0.01879 on 1 procs for 3 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.399548637 -410.399639413 -410.399639413 Force two-norm initial, final = 0.495208 0.202153 Force max component initial, final = 0.400233 0.107708 Final line search alpha, max atom move = 2.9043e-07 3.12816e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016073 | 0.016073 | 0.016073 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001554 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11680 -410.34582 -410.34582 212.78619 -98.912755 205.65622 531.6151 -410.34582 0 11688 -410.34893 -410.34893 105.33889 86.143484 164.07636 65.796843 -410.34893 0 Loop time of 0.0214159 on 1 procs for 8 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.345821987 -410.348932325 -410.348932325 Force two-norm initial, final = 0.564391 0.220779 Force max component initial, final = 0.455623 0.140637 Final line search alpha, max atom move = 2.43162e-07 3.41976e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017652 | 0.017652 | 0.017652 | 0.0 | 82.42 Neigh | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 6.88 Comm | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.06 Other | | 0.001636 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 11688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11688 -410.29289 -410.29289 277.03592 -54.278816 249.56154 635.82504 -410.29289 0 11699 -410.2959 -410.2959 53.518675 53.188311 -15.081458 122.44917 -410.2959 0 Loop time of 0.0381291 on 1 procs for 11 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.292886315 -410.295901445 -410.295901445 Force two-norm initial, final = 0.612554 0.1603 Force max component initial, final = 0.545002 0.104953 Final line search alpha, max atom move = 3.63469e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027199 | 0.027199 | 0.027199 | 0.0 | 71.33 Neigh | 0.006428 | 0.006428 | 0.006428 | 0.0 | 16.86 Comm | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.003084 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 11699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11699 -410.24334 -410.24334 268.84751 -8.8641157 44.511135 770.89552 -410.24334 0 11700 -410.24339 -410.24339 -255.99043 -339.04398 -318.76188 -110.16543 -410.24339 0 11716 -410.24614 -410.24614 61.228176 37.852061 -8.1193966 153.95186 -410.24614 0 Loop time of 0.0385652 on 1 procs for 17 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.243339244 -410.246143264 -410.246143264 Force two-norm initial, final = 0.685115 0.175029 Force max component initial, final = 0.660916 0.131968 Final line search alpha, max atom move = 2.89062e-07 3.8147e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025948 | 0.025948 | 0.025948 | 0.0 | 67.28 Neigh | 0.0085945 | 0.0085945 | 0.0085945 | 0.0 | 22.29 Comm | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 3.80 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002512 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 11716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11716 -410.19977 -410.19977 292.42784 16.663254 26.40459 834.21568 -410.19977 0 11744 -410.20599 -410.20599 148.21494 141.93671 174.90822 127.79989 -410.20599 0 Loop time of 0.052402 on 1 procs for 28 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 = -410.199767218 -410.20598533 -410.20598533 Force two-norm initial, final = 0.761612 0.224885 Force max component initial, final = 0.715331 0.150036 Final line search alpha, max atom move = 1.93222e-07 2.89902e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036571 | 0.036571 | 0.036571 | 0.0 | 69.79 Neigh | 0.010454 | 0.010454 | 0.010454 | 0.0 | 19.95 Comm | 0.001864 | 0.001864 | 0.001864 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003473 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11744 -410.17147 -410.17147 362.99275 154.05787 185.04981 749.87058 -410.17147 0 11753 -410.17268 -410.17268 60.259004 23.970901 24.128319 132.67779 -410.17268 0 Loop time of 0.0420299 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.171472098 -410.172676309 -410.172676309 Force two-norm initial, final = 0.695226 0.144835 Force max component initial, final = 0.643119 0.113788 Final line search alpha, max atom move = 3.35246e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029588 | 0.029588 | 0.029588 | 0.0 | 70.40 Neigh | 0.007745 | 0.007745 | 0.007745 | 0.0 | 18.43 Comm | 0.001513 | 0.001513 | 0.001513 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.003146 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11753 -410.14785 -410.14785 255.13397 65.404601 18.662448 681.33485 -410.14785 0 11756 -410.1479 -410.1479 95.891853 90.793296 80.607997 116.27427 -410.1479 0 Loop time of 0.022898 on 1 procs for 3 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.147846942 -410.147897842 -410.147897842 Force two-norm initial, final = 0.603397 0.198889 Force max component initial, final = 0.584492 0.0997286 Final line search alpha, max atom move = 2.54275e-07 2.53585e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018146 | 0.018146 | 0.018146 | 0.0 | 79.25 Neigh | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 6.96 Comm | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.002358 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11756 -410.13185 -410.13185 254.21324 145.395 72.804446 544.44027 -410.13185 0 11771 -410.13622 -410.13622 78.390553 143.92991 -20.930375 112.17212 -410.13622 0 Loop time of 0.034456 on 1 procs for 15 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.13184805 -410.136216549 -410.136216549 Force two-norm initial, final = 0.536617 0.177692 Force max component initial, final = 0.467112 0.123511 Final line search alpha, max atom move = 3.08854e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025231 | 0.025231 | 0.025231 | 0.0 | 73.23 Neigh | 0.005414 | 0.005414 | 0.005414 | 0.0 | 15.71 Comm | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002589 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11771 -410.1316 -410.1316 165.41646 190.75377 -24.291117 329.78673 -410.1316 0 11776 -410.13165 -410.13165 60.500439 63.609691 119.79332 -1.9016937 -410.13165 0 Loop time of 0.031738 on 1 procs for 5 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.131603753 -410.131651993 -410.131651993 Force two-norm initial, final = 0.345845 0.159614 Force max component initial, final = 0.282999 0.102823 Final line search alpha, max atom move = 3.70996e-07 3.8147e-08 Iterations, force evaluations = 5 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024495 | 0.024495 | 0.024495 | 0.0 | 77.18 Neigh | 0.0034492 | 0.0034492 | 0.0034492 | 0.0 | 10.87 Comm | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.11 Other | | 0.002701 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 11776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11776 -410.13678 -410.13678 69.463899 79.434884 128.57766 0.37914988 -410.13678 0 11777 -410.13678 -410.13678 69.463899 79.434884 128.57766 0.37914988 -410.13678 0 Loop time of 0.0152862 on 1 procs for 1 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.136784844 -410.136784844 -410.136784844 Force two-norm initial, final = 0.165051 0.165051 Force max component initial, final = 0.110345 0.110345 Final line search alpha, max atom move = 3.45707e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013478 | 0.013478 | 0.013478 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001369 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11777 -410.1512 -410.1512 4.9326549 69.241554 148.30028 -202.74387 -410.1512 0 11791 -410.15284 -410.15284 56.849377 65.80037 3.7038106 101.04395 -410.15284 0 Loop time of 0.028044 on 1 procs for 14 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 = -410.15119535 -410.152844674 -410.152844674 Force two-norm initial, final = 0.236143 0.115235 Force max component initial, final = 0.173994 0.0867279 Final line search alpha, max atom move = 8.79694e-07 7.62939e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021808 | 0.021808 | 0.021808 | 0.0 | 77.76 Neigh | 0.0031359 | 0.0031359 | 0.0031359 | 0.0 | 11.18 Comm | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002129 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11791 -410.17492 -410.17492 -62.757583 50.891721 26.417401 -265.58187 -410.17492 0 11793 -410.17497 -410.17497 77.844758 97.989123 90.078323 45.466827 -410.17497 0 Loop time of 0.01513 on 1 procs for 2 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.174915 -410.174965779 -410.174965779 Force two-norm initial, final = 0.251462 0.152686 Force max component initial, final = 0.22791 0.0840787 Final line search alpha, max atom move = 3.95335e-07 3.32393e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012708 | 0.012708 | 0.012708 | 0.0 | 83.99 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 4.97 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.001184 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11793 -410.20363 -410.20363 -70.121059 100.71455 104.3743 -415.45202 -410.20363 0 11800 -410.20581 -410.20581 9.7062727 -2.3662936 6.4603227 25.024789 -410.20581 0 11809 -410.2062 -410.2062 5.5626954 24.835832 -9.02422 0.87647443 -410.2062 0 Loop time of 0.036613 on 1 procs for 16 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.203627128 -410.206198222 -410.206198222 Force two-norm initial, final = 0.433785 0.0471311 Force max component initial, final = 0.356485 0.0213083 Final line search alpha, max atom move = 3.58048e-06 7.62939e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029211 | 0.029211 | 0.029211 | 0.0 | 79.78 Neigh | 0.0030308 | 0.0030308 | 0.0030308 | 0.0 | 8.28 Comm | 0.001178 | 0.001178 | 0.001178 | 0.0 | 3.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.18 Other | | 0.003111 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -410.24321 -410.24321 -167.63117 45.12965 -16.992861 -531.03029 -410.24321 0 11821 -410.24494 -410.24494 64.680277 -11.872994 96.299806 109.61402 -410.24494 0 Loop time of 0.0359559 on 1 procs for 12 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.243207662 -410.244935505 -410.244935505 Force two-norm initial, final = 0.48804 0.139843 Force max component initial, final = 0.455615 0.0940558 Final line search alpha, max atom move = 3.94376e-07 3.70934e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02529 | 0.02529 | 0.02529 | 0.0 | 70.33 Neigh | 0.0066092 | 0.0066092 | 0.0066092 | 0.0 | 18.38 Comm | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.002709 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 16 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 : 11821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11821 -410.28938 -410.28938 -125.51749 21.275881 64.522676 -462.35103 -410.28938 0 11824 -410.28954 -410.28954 32.277978 35.383241 45.911829 15.538864 -410.28954 0 Loop time of 0.0203209 on 1 procs for 3 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.289382865 -410.28953598 -410.28953598 Force two-norm initial, final = 0.420911 0.137123 Force max component initial, final = 0.396609 0.04177 Final line search alpha, max atom move = 4.84394e-07 2.02332e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017249 | 0.017249 | 0.017249 | 0.0 | 84.88 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 3.65 Comm | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001711 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 11824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11824 -410.33591 -410.33591 -152.98301 83.030105 -7.8078126 -534.17134 -410.33591 0 11852 -410.34166 -410.34166 34.360841 44.168359 43.729727 15.184436 -410.34166 0 Loop time of 0.0587659 on 1 procs for 28 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.335912381 -410.341661726 -410.341661726 Force two-norm initial, final = 0.537417 0.0681789 Force max component initial, final = 0.458165 0.0378756 Final line search alpha, max atom move = 1.91486e-06 7.25265e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040174 | 0.040174 | 0.040174 | 0.0 | 68.36 Neigh | 0.012018 | 0.012018 | 0.012018 | 0.0 | 20.45 Comm | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.004365 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11852 -410.39072 -410.39072 -122.81318 166.02395 -35.777446 -498.68604 -410.39072 0 11870 -410.3922 -410.3922 103.4007 62.348002 137.27269 110.5814 -410.3922 0 Loop time of 0.0343721 on 1 procs for 18 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.390721798 -410.392204697 -410.392204697 Force two-norm initial, final = 0.474032 0.163769 Force max component initial, final = 0.427657 0.117707 Final line search alpha, max atom move = 2.31674e-07 2.72697e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026848 | 0.026848 | 0.026848 | 0.0 | 78.11 Neigh | 0.0036983 | 0.0036983 | 0.0036983 | 0.0 | 10.76 Comm | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002613 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11870 -410.43472 -410.43472 -15.171347 226.2465 37.882056 -309.6426 -410.43472 0 11889 -410.43608 -410.43608 60.691606 76.954704 35.871387 69.248728 -410.43608 0 Loop time of 0.039197 on 1 procs for 19 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.434716736 -410.43608039 -410.43608039 Force two-norm initial, final = 0.350568 0.103935 Force max component initial, final = 0.265493 0.065969 Final line search alpha, max atom move = 5.4573e-07 3.60012e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028404 | 0.028404 | 0.028404 | 0.0 | 72.46 Neigh | 0.0063281 | 0.0063281 | 0.0063281 | 0.0 | 16.14 Comm | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.003013 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11889 -410.46628 -410.46628 -23.88306 235.08495 -75.739997 -230.99413 -410.46628 0 11891 -410.4663 -410.4663 47.921431 55.161445 11.643897 76.95895 -410.4663 0 Loop time of 0.0157881 on 1 procs for 2 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.466276475 -410.466299671 -410.466299671 Force two-norm initial, final = 0.299189 0.109845 Force max component initial, final = 0.201554 0.0659898 Final line search alpha, max atom move = 5.32107e-07 3.51136e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013318 | 0.013318 | 0.013318 | 0.0 | 84.35 Neigh | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 4.53 Comm | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001259 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 11891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11891 -410.47909 -410.47909 19.840372 190.45061 -82.513685 -48.415812 -410.47909 0 11892 -410.47909 -410.47909 19.840372 190.45061 -82.513685 -48.415812 -410.47909 0 Loop time of 0.0137849 on 1 procs for 1 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.479086287 -410.479086287 -410.479086287 Force two-norm initial, final = 0.206545 0.206545 Force max component initial, final = 0.163277 0.163277 Final line search alpha, max atom move = 2.33633e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012207 | 0.012207 | 0.012207 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.14 Other | | 0.001176 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11892 -410.47259 -410.47259 73.880794 325.91271 -137.17241 32.902085 -410.47259 0 11893 -410.47259 -410.47259 73.880794 325.91271 -137.17241 32.902085 -410.47259 0 Loop time of 0.0150301 on 1 procs for 1 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.472586375 -410.472586375 -410.472586375 Force two-norm initial, final = 0.312268 0.312268 Force max component initial, final = 0.279411 0.279411 Final line search alpha, max atom move = 6.82631e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013371 | 0.013371 | 0.013371 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001226 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11893 -410.4462 -410.4462 213.25059 454.81161 -146.09072 331.03088 -410.4462 0 11894 -410.4462 -410.4462 213.25059 454.81161 -146.09072 331.03088 -410.4462 0 Loop time of 0.017272 on 1 procs for 1 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446195251 -410.446195251 -410.446195251 Force two-norm initial, final = 0.503275 0.503275 Force max component initial, final = 0.389919 0.389919 Final line search alpha, max atom move = 4.89166e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015155 | 0.015155 | 0.015155 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001587 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 11894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11894 -410.40038 -410.40038 405.01908 520.36207 -126.1478 820.84299 -410.40038 0 11897 -410.40049 -410.40049 129.67384 175.87893 134.59755 78.545054 -410.40049 0 Loop time of 0.022948 on 1 procs for 3 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.400381615 -410.400491711 -410.400491711 Force two-norm initial, final = 0.86618 0.287804 Force max component initial, final = 0.703725 0.150789 Final line search alpha, max atom move = 1.1742e-07 1.77056e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019278 | 0.019278 | 0.019278 | 0.0 | 84.01 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 3.12 Comm | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.002156 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 11897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11897 -410.33688 -410.33688 331.93733 117.73679 160.68422 717.39099 -410.33688 0 11900 -410.33857 -410.33857 1286.8147 1182.5881 1099.3084 1578.5476 -410.33857 0 11914 -410.34415 -410.34415 147.46675 323.75217 -16.431652 135.07973 -410.34415 0 Loop time of 0.0431068 on 1 procs for 17 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.336879736 -410.34414583 -410.34414583 Force two-norm initial, final = 0.753752 0.303841 Force max component initial, final = 0.615158 0.277738 Final line search alpha, max atom move = 6.86744e-08 1.90735e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030341 | 0.030341 | 0.030341 | 0.0 | 70.39 Neigh | 0.0077176 | 0.0077176 | 0.0077176 | 0.0 | 17.90 Comm | 0.001632 | 0.001632 | 0.001632 | 0.0 | 3.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.003367 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11914 -410.27269 -410.27269 325.56773 145.24391 -3.2338292 834.69312 -410.27269 0 11917 -410.27283 -410.27283 117.04264 146.28401 135.86801 68.9759 -410.27283 0 Loop time of 0.024456 on 1 procs for 3 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.272694051 -410.272825458 -410.272825458 Force two-norm initial, final = 0.76205 0.289083 Force max component initial, final = 0.715862 0.125487 Final line search alpha, max atom move = 1.30736e-07 1.64057e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019937 | 0.019937 | 0.019937 | 0.0 | 81.52 Neigh | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 5.91 Comm | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.002273 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11917 -410.19064 -410.19064 291.25305 -106.66725 130.44833 849.97807 -410.19064 0 11953 -410.20348 -410.20348 471.00121 337.3735 626.20679 449.42333 -410.20348 0 Loop time of 0.0732 on 1 procs for 36 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.190644852 -410.20347587 -410.20347587 Force two-norm initial, final = 0.872295 0.722932 Force max component initial, final = 0.729084 0.537201 Final line search alpha, max atom move = 1.7766e-08 9.54392e-09 Iterations, force evaluations = 36 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050133 | 0.050133 | 0.050133 | 0.0 | 68.49 Neigh | 0.014764 | 0.014764 | 0.014764 | 0.0 | 20.17 Comm | 0.0027969 | 0.0027969 | 0.0027969 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.09 Other | | 0.005443 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 11953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11953 -410.17609 -410.17609 593.08314 386.48513 542.7252 850.0391 -410.17609 0 11959 -410.1765 -410.1765 143.03765 137.36652 -156.12568 447.8721 -410.1765 0 Loop time of 0.025646 on 1 procs for 6 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.176093763 -410.176499964 -410.176499964 Force two-norm initial, final = 0.930406 0.42628 Force max component initial, final = 0.729109 0.384261 Final line search alpha, max atom move = 5.05149e-08 1.94109e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018578 | 0.018578 | 0.018578 | 0.0 | 72.44 Neigh | 0.0042319 | 0.0042319 | 0.0042319 | 0.0 | 16.50 Comm | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.001894 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 9 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 : 11959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11959 -410.0985 -410.0985 366.51301 -30.955533 -164.9279 1295.4225 -410.0985 0 12000 -410.10374 -410.10374 -66.505099 46.38619 -71.734696 -174.16679 -410.10374 0 12013 -410.10398 -410.10398 29.32774 27.660198 30.941639 29.381382 -410.10398 0 Loop time of 0.0887589 on 1 procs for 54 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.098500408 -410.103977434 -410.103977434 Force two-norm initial, final = 1.14177 0.0519262 Force max component initial, final = 1.11152 0.0265643 Final line search alpha, max atom move = 4.0676e-06 1.08053e-07 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059915 | 0.059915 | 0.059915 | 0.0 | 67.50 Neigh | 0.018825 | 0.018825 | 0.018825 | 0.0 | 21.21 Comm | 0.0033493 | 0.0033493 | 0.0033493 | 0.0 | 3.77 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.07 Other | | 0.006579 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 43 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12013 -410.0363 -410.0363 283.37169 -40.713226 29.537064 861.29124 -410.0363 0 12029 -410.03879 -410.03879 53.72678 87.839158 85.327988 -11.986807 -410.03879 0 Loop time of 0.0436759 on 1 procs for 16 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.036298143 -410.03879324 -410.03879324 Force two-norm initial, final = 0.771547 0.119748 Force max component initial, final = 0.739271 0.0754233 Final line search alpha, max atom move = 5.05772e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030619 | 0.030619 | 0.030619 | 0.0 | 70.11 Neigh | 0.0074015 | 0.0074015 | 0.0074015 | 0.0 | 16.95 Comm | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.004069 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 12029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12029 -409.98209 -409.98209 305.80494 55.943536 98.709236 762.76204 -409.98209 0 12044 -409.98533 -409.98533 68.260701 56.446164 46.845179 101.49076 -409.98533 0 Loop time of 0.0374389 on 1 procs for 15 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.982085457 -409.985332862 -409.985332862 Force two-norm initial, final = 0.703955 0.140707 Force max component initial, final = 0.654851 0.087125 Final line search alpha, max atom move = 4.37842e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027062 | 0.027062 | 0.027062 | 0.0 | 72.28 Neigh | 0.006139 | 0.006139 | 0.006139 | 0.0 | 16.40 Comm | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002871 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 12044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12044 -409.94189 -409.94189 296.50817 31.030102 80.76769 777.72671 -409.94189 0 12079 -409.94728 -409.94728 113.11861 65.581951 95.245731 178.52814 -409.94728 0 Loop time of 0.059926 on 1 procs for 35 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.941891271 -409.947277742 -409.947277742 Force two-norm initial, final = 0.71383 0.192991 Force max component initial, final = 0.667865 0.153297 Final line search alpha, max atom move = 2.48844e-07 3.8147e-08 Iterations, force evaluations = 35 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040488 | 0.040488 | 0.040488 | 0.0 | 67.56 Neigh | 0.01282 | 0.01282 | 0.01282 | 0.0 | 21.39 Comm | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.004253 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 12079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12079 -409.9185 -409.9185 299.80645 46.321169 142.84776 710.25042 -409.9185 0 12086 -409.91988 -409.91988 178.9054 143.43099 125.00069 268.28452 -409.91988 0 Loop time of 0.02353 on 1 procs for 7 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.918498623 -409.919881977 -409.919881977 Force two-norm initial, final = 0.645361 0.298627 Force max component initial, final = 0.61006 0.230421 Final line search alpha, max atom move = 7.43481e-08 1.71314e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016952 | 0.016952 | 0.016952 | 0.0 | 72.04 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 15.59 Comm | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 5.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001716 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 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 : 12086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12086 -409.90265 -409.90265 315.61348 136.92754 169.07857 640.83433 -409.90265 0 12100 -409.90561 -409.90561 95.815371 37.486987 272.28189 -22.322768 -409.90561 0 12135 -409.90861 -409.90861 116.31104 196.33598 23.618962 128.97819 -409.90861 0 Loop time of 0.084971 on 1 procs for 49 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.902652371 -409.908611041 -409.908611041 Force two-norm initial, final = 0.594254 0.207719 Force max component initial, final = 0.550516 0.168718 Final line search alpha, max atom move = 2.26099e-07 3.8147e-08 Iterations, force evaluations = 49 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057102 | 0.057102 | 0.057102 | 0.0 | 67.20 Neigh | 0.017245 | 0.017245 | 0.017245 | 0.0 | 20.29 Comm | 0.0031257 | 0.0031257 | 0.0031257 | 0.0 | 3.68 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.05 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.09 Other | | 0.007384 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 35 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 : 12135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12135 -409.90157 -409.90157 184.84473 195.54236 50.498491 308.49335 -409.90157 0 12160 -409.90226 -409.90226 17.32034 40.356517 6.419016 5.1854855 -409.90226 0 Loop time of 0.0467491 on 1 procs for 25 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.901570102 -409.902258413 -409.902258413 Force two-norm initial, final = 0.321724 0.0611935 Force max component initial, final = 0.265071 0.0346788 Final line search alpha, max atom move = 2.20001e-06 7.62939e-08 Iterations, force evaluations = 25 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035033 | 0.035033 | 0.035033 | 0.0 | 74.94 Neigh | 0.0063503 | 0.0063503 | 0.0063503 | 0.0 | 13.58 Comm | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003697 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 12160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12160 -409.90196 -409.90196 26.903284 50.251019 7.7184352 22.740398 -409.90196 0 12161 -409.90196 -409.90196 26.903284 50.251019 7.7184352 22.740398 -409.90196 0 Loop time of 0.0178261 on 1 procs for 1 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.901963203 -409.901963203 -409.901963203 Force two-norm initial, final = 0.0697636 0.0697636 Force max component initial, final = 0.0431836 0.0431836 Final line search alpha, max atom move = 1.76673e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01542 | 0.01542 | 0.01542 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001889 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 12161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12161 -409.9079 -409.9079 -22.040177 70.248741 -17.831368 -118.5379 -409.9079 0 12163 -409.90792 -409.90792 38.063744 46.331942 27.119714 40.739577 -409.90792 0 Loop time of 0.0195711 on 1 procs for 2 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.907898452 -409.907918113 -409.907918113 Force two-norm initial, final = 0.131001 0.0786936 Force max component initial, final = 0.101867 0.039812 Final line search alpha, max atom move = 1.34221e-06 5.34361e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015985 | 0.015985 | 0.015985 | 0.0 | 81.68 Neigh | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 6.40 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001703 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 12163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -409.92069 -409.92069 -64.380748 77.772264 -20.941345 -249.97316 -409.92069 0 12165 -409.92073 -409.92073 81.949002 113.40449 78.686784 53.755728 -409.92073 0 Loop time of 0.0159318 on 1 procs for 2 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 = -409.920688198 -409.920726515 -409.920726515 Force two-norm initial, final = 0.246978 0.16158 Force max component initial, final = 0.214807 0.0974356 Final line search alpha, max atom move = 3.17445e-07 3.09305e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013453 | 0.013453 | 0.013453 | 0.0 | 84.44 Neigh | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 4.84 Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001215 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 12165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12165 -409.94126 -409.94126 -67.583448 153.00078 17.367834 -373.11896 -409.94126 0 12187 -409.94381 -409.94381 3.1345589 -22.366009 14.078627 17.691058 -409.94381 0 Loop time of 0.0375628 on 1 procs for 22 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.941261691 -409.943814988 -409.943814988 Force two-norm initial, final = 0.397127 0.0566845 Force max component initial, final = 0.320593 0.0192126 Final line search alpha, max atom move = 2.23511e-06 4.29423e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029416 | 0.029416 | 0.029416 | 0.0 | 78.31 Neigh | 0.0042031 | 0.0042031 | 0.0042031 | 0.0 | 11.19 Comm | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002717 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 12187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12187 -409.97537 -409.97537 -194.72889 11.919358 -45.652378 -550.45366 -409.97537 0 12200 -409.97717 -409.97717 60.296974 25.740982 82.612846 72.537095 -409.97717 0 12211 -409.97751 -409.97751 63.353784 63.521011 106.04691 20.493432 -409.97751 0 Loop time of 0.0422239 on 1 procs for 24 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.975373736 -409.977513554 -409.977513554 Force two-norm initial, final = 0.499326 0.115834 Force max component initial, final = 0.4729 0.0910858 Final line search alpha, max atom move = 8.13042e-07 7.40566e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029454 | 0.029454 | 0.029454 | 0.0 | 69.76 Neigh | 0.0083897 | 0.0083897 | 0.0083897 | 0.0 | 19.87 Comm | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 3.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002791 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 12211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12211 -410.02028 -410.02028 -171.97114 82.009667 60.893186 -658.81627 -410.02028 0 12224 -410.02255 -410.02255 72.60986 29.294366 112.01899 76.516222 -410.02255 0 Loop time of 0.03088 on 1 procs for 13 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.0202847 -410.022553384 -410.022553384 Force two-norm initial, final = 0.602213 0.141711 Force max component initial, final = 0.56585 0.096186 Final line search alpha, max atom move = 3.43467e-07 3.30368e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021927 | 0.021927 | 0.021927 | 0.0 | 71.01 Neigh | 0.0057044 | 0.0057044 | 0.0057044 | 0.0 | 18.47 Comm | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002135 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 12224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12224 -410.07543 -410.07543 -183.16869 41.957031 86.833008 -678.2961 -410.07543 0 12239 -410.07924 -410.07924 55.741116 62.297267 43.766372 61.159708 -410.07924 0 Loop time of 0.0381899 on 1 procs for 15 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.075430543 -410.079238677 -410.079238677 Force two-norm initial, final = 0.635119 0.116797 Force max component initial, final = 0.58244 0.0534777 Final line search alpha, max atom move = 7.13324e-07 3.8147e-08 Iterations, force evaluations = 15 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027318 | 0.027318 | 0.027318 | 0.0 | 71.53 Neigh | 0.0067825 | 0.0067825 | 0.0067825 | 0.0 | 17.76 Comm | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.00269 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 12239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12239 -410.14069 -410.14069 -195.3875 119.27842 33.15295 -738.59387 -410.14069 0 12270 -410.14729 -410.14729 62.032668 44.975192 43.81475 97.308063 -410.14729 0 Loop time of 0.0553162 on 1 procs for 31 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.140687551 -410.147290916 -410.147290916 Force two-norm initial, final = 0.687498 0.105235 Force max component initial, final = 0.634057 0.0835513 Final line search alpha, max atom move = 7.92148e-07 6.6185e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03567 | 0.03567 | 0.03567 | 0.0 | 64.48 Neigh | 0.01384 | 0.01384 | 0.01384 | 0.0 | 25.02 Comm | 0.002233 | 0.002233 | 0.002233 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003528 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 37 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 : 12270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12270 -410.21453 -410.21453 -166.86075 184.91389 38.620651 -724.11679 -410.21453 0 12283 -410.21797 -410.21797 88.648814 54.794938 127.77125 83.380252 -410.21797 0 Loop time of 0.035321 on 1 procs for 13 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.214526123 -410.217965846 -410.217965846 Force two-norm initial, final = 0.680047 0.171281 Force max component initial, final = 0.621451 0.109632 Final line search alpha, max atom move = 2.787e-07 3.05546e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024823 | 0.024823 | 0.024823 | 0.0 | 70.28 Neigh | 0.0066936 | 0.0066936 | 0.0066936 | 0.0 | 18.95 Comm | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.00253 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12283 -410.28261 -410.28261 -137.05333 198.27148 114.589 -724.02048 -410.28261 0 12291 -410.28616 -410.28616 93.166318 124.69108 74.053122 80.754754 -410.28616 0 Loop time of 0.0292981 on 1 procs for 8 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.282605595 -410.286160636 -410.286160636 Force two-norm initial, final = 0.70743 0.190422 Force max component initial, final = 0.621221 0.106947 Final line search alpha, max atom move = 2.87646e-07 3.07627e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022123 | 0.022123 | 0.022123 | 0.0 | 75.51 Neigh | 0.0041509 | 0.0041509 | 0.0041509 | 0.0 | 14.17 Comm | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002069 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12291 -410.34361 -410.34361 -154.76502 179.59201 51.176569 -695.06365 -410.34361 0 12300 -410.3487 -410.3487 140.88576 167.51726 146.31384 108.82619 -410.3487 0 Loop time of 0.0324249 on 1 procs for 9 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.343607955 -410.348704136 -410.348704136 Force two-norm initial, final = 0.665068 0.254981 Force max component initial, final = 0.596247 0.143637 Final line search alpha, max atom move = 9.34222e-08 1.34189e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026723 | 0.026723 | 0.026723 | 0.0 | 82.41 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 6.09 Comm | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002753 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12300 -410.39665 -410.39665 -137.83683 85.31713 119.36686 -618.19447 -410.39665 0 12302 -410.3968 -410.3968 179.67512 209.6459 218.81314 110.56632 -410.3968 0 Loop time of 0.017226 on 1 procs for 2 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.396649078 -410.396798546 -410.396798546 Force two-norm initial, final = 0.590291 0.357936 Force max component initial, final = 0.530161 0.187595 Final line search alpha, max atom move = 8.85716e-08 1.66156e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014593 | 0.014593 | 0.014593 | 0.0 | 84.71 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 4.54 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.05 Other | | 0.001339 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12302 -410.42805 -410.42805 -85.17991 16.997337 199.74361 -472.28068 -410.42805 0 12317 -410.44169 -410.44169 366.36913 490.92665 395.80721 212.37352 -410.44169 0 Loop time of 0.03052 on 1 procs for 15 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428048926 -410.44168974 -410.44168974 Force two-norm initial, final = 0.565622 0.612516 Force max component initial, final = 0.404929 0.420757 Final line search alpha, max atom move = 1.6244e-08 6.83475e-09 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024952 | 0.024952 | 0.024952 | 0.0 | 81.76 Neigh | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 7.64 Comm | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002304 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 12317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12317 -410.46279 -410.46279 142.92895 243.13033 434.09439 -248.43786 -410.46279 0 12336 -410.47077 -410.47077 169.28131 130.45906 322.99818 54.3867 -410.47077 0 Loop time of 0.0392802 on 1 procs for 19 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.462789529 -410.470766751 -410.470766751 Force two-norm initial, final = 0.507733 0.331739 Force max component initial, final = 0.37203 0.276773 Final line search alpha, max atom move = 5.69639e-08 1.57661e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028892 | 0.028892 | 0.028892 | 0.0 | 73.55 Neigh | 0.0062792 | 0.0062792 | 0.0062792 | 0.0 | 15.99 Comm | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.002702 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 12336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12336 -410.47214 -410.47214 37.737269 -114.09329 411.94474 -184.63965 -410.47214 0 12352 -410.47493 -410.47493 168.09998 42.314271 224.1704 237.81526 -410.47493 0 Loop time of 0.0319622 on 1 procs for 16 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.472143167 -410.474927747 -410.474927747 Force two-norm initial, final = 0.430744 0.317071 Force max component initial, final = 0.353023 0.203828 Final line search alpha, max atom move = 9.21456e-08 1.87819e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025165 | 0.025165 | 0.025165 | 0.0 | 78.73 Neigh | 0.0033131 | 0.0033131 | 0.0033131 | 0.0 | 10.37 Comm | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002368 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 12352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12352 -410.45734 -410.45734 131.54447 -191.21697 356.97363 228.87677 -410.45734 0 12380 -410.46563 -410.46563 228.62805 254.6275 189.56223 241.69443 -410.46563 0 Loop time of 0.05369 on 1 procs for 28 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457337521 -410.465625024 -410.465625024 Force two-norm initial, final = 0.420564 0.362557 Force max component initial, final = 0.305879 0.218207 Final line search alpha, max atom move = 6.46307e-08 1.41028e-08 Iterations, force evaluations = 28 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040219 | 0.040219 | 0.040219 | 0.0 | 74.91 Neigh | 0.0074282 | 0.0074282 | 0.0074282 | 0.0 | 13.84 Comm | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.004189 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 12380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12380 -410.43033 -410.43033 268.29848 6.2272799 348.11673 450.55144 -410.43033 0 12381 -410.43033 -410.43033 268.29848 6.2272799 348.11673 450.55144 -410.43033 0 Loop time of 0.016443 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4303302 -410.4303302 -410.4303302 Force two-norm initial, final = 0.501616 0.501616 Force max component initial, final = 0.386006 0.386006 Final line search alpha, max atom move = 4.94124e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013936 | 0.013936 | 0.013936 | 0.0 | 84.75 Neigh | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 4.60 Comm | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001263 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 12381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12381 -410.38196 -410.38196 383.19752 -214.98873 498.19382 866.38747 -410.38196 0 12390 -410.38437 -410.38437 62.146025 104.05182 211.45972 -129.07347 -410.38437 0 Loop time of 0.032526 on 1 procs for 9 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.381960482 -410.384374713 -410.384374713 Force two-norm initial, final = 0.898804 0.250782 Force max component initial, final = 0.742271 0.181193 Final line search alpha, max atom move = 1.05266e-07 1.90735e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024852 | 0.024852 | 0.024852 | 0.0 | 76.41 Neigh | 0.0033808 | 0.0033808 | 0.0033808 | 0.0 | 10.39 Comm | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.003174 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 12390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12390 -410.33175 -410.33175 249.30614 -30.311932 337.74787 440.4825 -410.33175 0 12400 -410.3352 -410.3352 120.86102 69.878669 -171.88762 464.59202 -410.3352 0 12404 -410.33531 -410.33531 91.054287 10.333305 45.077012 217.75255 -410.33531 0 Loop time of 0.0330269 on 1 procs for 14 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.331753096 -410.335307028 -410.335307028 Force two-norm initial, final = 0.511155 0.212713 Force max component initial, final = 0.37748 0.186617 Final line search alpha, max atom move = 1.34335e-07 2.50692e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02424 | 0.02424 | 0.02424 | 0.0 | 73.40 Neigh | 0.0051775 | 0.0051775 | 0.0051775 | 0.0 | 15.68 Comm | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 3.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002367 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 12404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12404 -410.28457 -410.28457 329.96271 -44.186301 144.97548 889.09895 -410.28457 0 12428 -410.28919 -410.28919 93.612986 7.9775313 173.98375 98.877678 -410.28919 0 Loop time of 0.0624239 on 1 procs for 24 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.284573545 -410.289191298 -410.289191298 Force two-norm initial, final = 0.810729 0.197144 Force max component initial, final = 0.762039 0.149173 Final line search alpha, max atom move = 2.55723e-07 3.8147e-08 Iterations, force evaluations = 24 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042412 | 0.042412 | 0.042412 | 0.0 | 67.94 Neigh | 0.012995 | 0.012995 | 0.012995 | 0.0 | 20.82 Comm | 0.0023181 | 0.0023181 | 0.0023181 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004647 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17747 ave 17747 max 17747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17747 Ave neighs/atom = 152.991 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 : 12428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12428 -410.24642 -410.24642 347.9974 4.0323904 246.34691 793.61291 -410.24642 0 12480 -410.2487 -410.2487 138.1408 126.60845 168.42486 119.3891 -410.2487 0 Loop time of 0.125022 on 1 procs for 52 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.246417169 -410.24870362 -410.24870362 Force two-norm initial, final = 0.733899 0.242036 Force max component initial, final = 0.680353 0.144422 Final line search alpha, max atom move = 1.32068e-07 1.90735e-08 Iterations, force evaluations = 52 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10542 | 0.10542 | 0.10542 | 0.0 | 84.32 Neigh | 0.0044422 | 0.0044422 | 0.0044422 | 0.0 | 3.55 Comm | 0.0038066 | 0.0038066 | 0.0038066 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.11 Other | | 0.01122 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 9 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 : 12480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12480 -410.21479 -410.21479 387.83004 155.28798 218.06366 790.13849 -410.21479 0 12498 -410.21955 -410.21955 63.98311 58.331034 75.869053 57.749241 -410.21955 0 Loop time of 0.0369098 on 1 procs for 18 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.214785102 -410.219545338 -410.219545338 Force two-norm initial, final = 0.733678 0.151147 Force max component initial, final = 0.677513 0.065077 Final line search alpha, max atom move = 2.93091e-07 1.90735e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029828 | 0.029828 | 0.029828 | 0.0 | 80.81 Neigh | 0.0029311 | 0.0029311 | 0.0029311 | 0.0 | 7.94 Comm | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002954 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12498 -410.19579 -410.19579 283.80716 113.20993 103.77424 634.4373 -410.19579 0 12500 -410.19585 -410.19585 25.429105 75.692527 73.313079 -72.718293 -410.19585 0 12505 -410.19737 -410.19737 2.5537338 -24.503794 30.624771 1.5402246 -410.19737 0 Loop time of 0.0265641 on 1 procs for 7 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.195793442 -410.197372057 -410.197372057 Force two-norm initial, final = 0.581521 0.119579 Force max component initial, final = 0.544157 0.0307787 Final line search alpha, max atom move = 7.25906e-07 2.23424e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020716 | 0.020716 | 0.020716 | 0.0 | 77.98 Neigh | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 11.19 Comm | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 3.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Other | | 0.001968 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12505 -410.1832 -410.1832 174.41005 39.263537 46.269585 437.69703 -410.1832 0 12523 -410.18604 -410.18604 98.464109 81.673245 199.53186 14.187227 -410.18604 0 Loop time of 0.045877 on 1 procs for 18 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.18319758 -410.186041683 -410.186041683 Force two-norm initial, final = 0.4077 0.21129 Force max component initial, final = 0.375502 0.171221 Final line search alpha, max atom move = 2.22793e-07 3.8147e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032995 | 0.032995 | 0.032995 | 0.0 | 71.92 Neigh | 0.0075896 | 0.0075896 | 0.0075896 | 0.0 | 16.54 Comm | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.00357 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12523 -410.18205 -410.18205 196.24686 131.05624 208.38927 249.29508 -410.18205 0 12544 -410.18205 -410.18205 166.55045 104.43441 178.20048 217.01646 -410.18205 0 Loop time of 0.061677 on 1 procs for 21 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 = -410.182045066 -410.182049211 -410.182049211 Force two-norm initial, final = 0.31923 0.278592 Force max component initial, final = 0.21389 0.186198 Final line search alpha, max atom move = 0.0134266 0.0025 Iterations, force evaluations = 21 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037238 | 0.037238 | 0.037238 | 0.0 | 60.38 Neigh | 0.017489 | 0.017489 | 0.017489 | 0.0 | 28.36 Comm | 0.0025852 | 0.0025852 | 0.0025852 | 0.0 | 4.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004312 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12544 -410.18738 -410.18738 180.83408 120.2983 185.42391 236.78002 -410.18738 0 12545 -410.18738 -410.18738 180.83408 120.2983 185.42391 236.78002 -410.18738 0 Loop time of 0.0220661 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.187384393 -410.187384393 -410.187384393 Force two-norm initial, final = 0.298549 0.298549 Force max component initial, final = 0.203156 0.203156 Final line search alpha, max atom move = 9.38857e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018195 | 0.018195 | 0.018195 | 0.0 | 82.46 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 4.87 Comm | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.002056 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 12545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12545 -410.20155 -410.20155 115.36004 106.73725 189.83047 49.512413 -410.20155 0 12546 -410.20155 -410.20155 115.36004 106.73725 189.83047 49.512413 -410.20155 0 Loop time of 0.013756 on 1 procs for 1 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.20154571 -410.20154571 -410.20154571 Force two-norm initial, final = 0.226818 0.226818 Force max component initial, final = 0.162874 0.162874 Final line search alpha, max atom move = 2.34212e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012156 | 0.012156 | 0.012156 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.10 Other | | 0.001165 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 12546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12546 -410.22301 -410.22301 -8.3150884 83.773504 190.18959 -298.90836 -410.22301 0 12554 -410.22429 -410.22429 70.023341 76.599999 77.300079 56.169945 -410.22429 0 Loop time of 0.022501 on 1 procs for 8 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.223012367 -410.224288107 -410.224288107 Force two-norm initial, final = 0.365897 0.121336 Force max component initial, final = 0.256462 0.0663097 Final line search alpha, max atom move = 6.9456e-07 4.60561e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018213 | 0.018213 | 0.018213 | 0.0 | 80.94 Neigh | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 7.72 Comm | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.00181 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 12554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12554 -410.2528 -410.2528 -89.087586 67.906753 63.592048 -398.76156 -410.2528 0 12582 -410.2547 -410.2547 290.85765 264.40176 232.9394 375.23178 -410.2547 0 Loop time of 0.0610981 on 1 procs for 28 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.252800034 -410.254700709 -410.254700709 Force two-norm initial, final = 0.386563 0.442222 Force max component initial, final = 0.342107 0.321928 Final line search alpha, max atom move = 3.64766e-08 1.17429e-08 Iterations, force evaluations = 28 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03817 | 0.03817 | 0.03817 | 0.0 | 62.47 Neigh | 0.01636 | 0.01636 | 0.01636 | 0.0 | 26.78 Comm | 0.0025241 | 0.0025241 | 0.0025241 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.004004 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 12582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12582 -410.29026 -410.29026 108.22627 273.35508 196.05927 -144.73556 -410.29026 0 12596 -410.29132 -410.29132 251.81935 232.78266 293.65603 229.01935 -410.29132 0 Loop time of 0.0432591 on 1 procs for 14 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.290262679 -410.291323887 -410.291323887 Force two-norm initial, final = 0.344798 0.377776 Force max component initial, final = 0.234445 0.251831 Final line search alpha, max atom move = 7.57394e-08 1.90735e-08 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031871 | 0.031871 | 0.031871 | 0.0 | 73.68 Neigh | 0.0062792 | 0.0062792 | 0.0062792 | 0.0 | 14.52 Comm | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003521 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 12596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12596 -410.33234 -410.33234 55.958619 254.39276 230.66047 -317.17738 -410.33234 0 12600 -410.33349 -410.33349 310.21253 578.95125 687.2286 -335.54225 -410.33349 0 12605 -410.33379 -410.33379 36.089316 17.200075 21.593959 69.473916 -410.33379 0 Loop time of 0.026551 on 1 procs for 9 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.332344292 -410.333786671 -410.333786671 Force two-norm initial, final = 0.43367 0.0938053 Force max component initial, final = 0.271997 0.0595917 Final line search alpha, max atom move = 1.28028e-06 7.62939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018602 | 0.018602 | 0.018602 | 0.0 | 70.06 Neigh | 0.0051742 | 0.0051742 | 0.0051742 | 0.0 | 19.49 Comm | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 3.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001776 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12605 -410.37832 -410.37832 -154.00681 67.866122 -67.343857 -462.54268 -410.37832 0 12612 -410.38019 -410.38019 38.204725 -5.4243217 15.632559 104.40594 -410.38019 0 Loop time of 0.027159 on 1 procs for 7 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.378315633 -410.380194973 -410.380194973 Force two-norm initial, final = 0.436924 0.119338 Force max component initial, final = 0.396654 0.0895434 Final line search alpha, max atom move = 7.06924e-07 6.33003e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020401 | 0.020401 | 0.020401 | 0.0 | 75.12 Neigh | 0.0036533 | 0.0036533 | 0.0036533 | 0.0 | 13.45 Comm | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.002091 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 12612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12612 -410.42402 -410.42402 -116.95231 106.20354 -95.630712 -361.42976 -410.42402 0 12621 -410.42566 -410.42566 73.229258 92.499262 30.192787 96.995725 -410.42566 0 Loop time of 0.027844 on 1 procs for 9 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.424022032 -410.425657346 -410.425657346 Force two-norm initial, final = 0.361666 0.146816 Force max component initial, final = 0.309897 0.0831703 Final line search alpha, max atom move = 3.84815e-07 3.20052e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021032 | 0.021032 | 0.021032 | 0.0 | 75.54 Neigh | 0.0037558 | 0.0037558 | 0.0037558 | 0.0 | 13.49 Comm | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.12 Other | | 0.002098 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 9 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 : 12621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12621 -410.46253 -410.46253 -30.709661 261.66447 -97.02516 -256.7683 -410.46253 0 12630 -410.46382 -410.46382 49.377506 100.02101 -35.182496 83.294006 -410.46382 0 Loop time of 0.02897 on 1 procs for 9 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.462531323 -410.463824376 -410.463824376 Force two-norm initial, final = 0.339353 0.133686 Force max component initial, final = 0.224325 0.0857297 Final line search alpha, max atom move = 4.98153e-07 4.27065e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02133 | 0.02133 | 0.02133 | 0.0 | 73.63 Neigh | 0.0042984 | 0.0042984 | 0.0042984 | 0.0 | 14.84 Comm | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002244 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 12630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12630 -410.48718 -410.48718 0.3212678 287.52386 -164.71459 -121.84547 -410.48718 0 12632 -410.4872 -410.4872 -2.6218932 -28.400346 -19.329991 39.864657 -410.4872 0 Loop time of 0.017277 on 1 procs for 2 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487183016 -410.487201844 -410.487201844 Force two-norm initial, final = 0.309075 0.0770785 Force max component initial, final = 0.24648 0.0341778 Final line search alpha, max atom move = 1.26098e-06 4.30975e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015255 | 0.015255 | 0.015255 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001504 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 12632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12632 -410.49205 -410.49205 23.836978 162.56902 -121.63293 30.574849 -410.49205 0 12633 -410.49205 -410.49205 23.836978 162.56902 -121.63293 30.574849 -410.49205 0 Loop time of 0.0163891 on 1 procs for 1 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.492052272 -410.492052272 -410.492052272 Force two-norm initial, final = 0.186526 0.186526 Force max component initial, final = 0.139363 0.139363 Final line search alpha, max atom move = 2.73724e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014504 | 0.014504 | 0.014504 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001389 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 12633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12633 -410.47625 -410.47625 143.13326 362.08241 -179.13374 246.45109 -410.47625 0 12634 -410.47625 -410.47625 143.13326 362.08241 -179.13374 246.45109 -410.47625 0 Loop time of 0.0185192 on 1 procs for 1 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.476245655 -410.476245655 -410.476245655 Force two-norm initial, final = 0.414812 0.414812 Force max component initial, final = 0.310396 0.310396 Final line search alpha, max atom move = 6.14489e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016203 | 0.016203 | 0.016203 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001755 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 12634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12634 -410.43916 -410.43916 339.78503 535.15094 -195.98911 680.19324 -410.43916 0 12637 -410.43922 -410.43922 82.334181 124.74145 90.789054 31.472042 -410.43922 0 Loop time of 0.023052 on 1 procs for 3 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439162877 -410.439216945 -410.439216945 Force two-norm initial, final = 0.788732 0.244194 Force max component initial, final = 0.583098 0.10693 Final line search alpha, max atom move = 1.57685e-07 1.68612e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019414 | 0.019414 | 0.019414 | 0.0 | 84.22 Neigh | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 3.37 Comm | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.00214 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 12637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12637 -410.38177 -410.38177 317.58235 203.88637 95.484342 653.37633 -410.38177 0 12651 -410.38865 -410.38865 24.800069 136.18351 133.47622 -195.25953 -410.38865 0 Loop time of 0.0369329 on 1 procs for 14 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.381768137 -410.388649904 -410.388649904 Force two-norm initial, final = 0.710665 0.240185 Force max component initial, final = 0.560213 0.167391 Final line search alpha, max atom move = 2.12585e-07 3.55849e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026001 | 0.026001 | 0.026001 | 0.0 | 70.40 Neigh | 0.0068538 | 0.0068538 | 0.0068538 | 0.0 | 18.56 Comm | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002687 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12651 -410.31984 -410.31984 251.04659 77.055516 146.22005 529.86421 -410.31984 0 12652 -410.31984 -410.31984 251.04659 77.055516 146.22005 529.86421 -410.31984 0 Loop time of 0.0225639 on 1 procs for 1 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.319840465 -410.319840465 -410.319840465 Force two-norm initial, final = 0.542772 0.542772 Force max component initial, final = 0.454415 0.454415 Final line search alpha, max atom move = 4.19737e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018858 | 0.018858 | 0.018858 | 0.0 | 83.57 Neigh | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 3.38 Comm | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.00223 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 12652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12652 -410.23599 -410.23599 462.0488 -122.53659 148.48808 1360.1949 -410.23599 0 12666 -410.24843 -410.24843 102.96341 284.7842 -108.5545 132.66053 -410.24843 0 Loop time of 0.0321701 on 1 procs for 14 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.23599271 -410.248432045 -410.248432045 Force two-norm initial, final = 1.28369 0.31028 Force max component initial, final = 1.16651 0.244429 Final line search alpha, max atom move = 7.80328e-08 1.90735e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024685 | 0.024685 | 0.024685 | 0.0 | 76.73 Neigh | 0.0036144 | 0.0036144 | 0.0036144 | 0.0 | 11.24 Comm | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002714 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12666 -410.1644 -410.1644 301.11036 42.957517 -115.14689 975.52046 -410.1644 0 12691 -410.17289 -410.17289 57.721005 64.581091 47.831006 60.750917 -410.17289 0 Loop time of 0.047811 on 1 procs for 25 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 = -410.164402221 -410.172887261 -410.172887261 Force two-norm initial, final = 0.910895 0.108108 Force max component initial, final = 0.836872 0.0554207 Final line search alpha, max atom move = 8.62509e-07 4.78009e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034014 | 0.034014 | 0.034014 | 0.0 | 71.14 Neigh | 0.0081432 | 0.0081432 | 0.0081432 | 0.0 | 17.03 Comm | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003862 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 12691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12691 -410.14676 -410.14676 162.79262 106.45336 -37.991489 419.91599 -410.14676 0 12700 -410.14765 -410.14765 91.033629 46.481196 61.23592 165.38377 -410.14765 0 12741 -410.14766 -410.14766 58.420042 5.7227941 23.241633 146.2957 -410.14766 0 Loop time of 0.147237 on 1 procs for 50 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 = -410.146757752 -410.147657775 -410.147657775 Force two-norm initial, final = 0.395692 0.154071 Force max component initial, final = 0.360324 0.125531 Final line search alpha, max atom move = 0.0199153 0.0025 Iterations, force evaluations = 50 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088441 | 0.088441 | 0.088441 | 0.0 | 60.07 Neigh | 0.041462 | 0.041462 | 0.041462 | 0.0 | 28.16 Comm | 0.0062532 | 0.0062532 | 0.0062532 | 0.0 | 4.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.08 Other | | 0.01095 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 88 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 : 12741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12741 -410.06685 -410.06685 315.89033 -154.87917 33.728699 1068.8215 -410.06685 0 12773 -410.07472 -410.07472 79.787955 154.4071 81.87675 3.0800205 -410.07472 0 Loop time of 0.058404 on 1 procs for 32 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.066849486 -410.074723907 -410.074723907 Force two-norm initial, final = 0.959433 0.157659 Force max component initial, final = 0.917239 0.132583 Final line search alpha, max atom move = 2.59862e-07 3.44533e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039891 | 0.039891 | 0.039891 | 0.0 | 68.30 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 19.66 Comm | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.004819 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 12773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12773 -410.00618 -410.00618 363.66691 96.899897 102.4394 891.66144 -410.00618 0 12800 -410.01164 -410.01164 236.374 258.45424 -39.194401 489.86215 -410.01164 0 12804 -410.01174 -410.01174 42.631464 58.987276 36.649304 32.257812 -410.01174 0 Loop time of 0.0605042 on 1 procs for 31 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 = -410.006176585 -410.011738102 -410.011738102 Force two-norm initial, final = 0.808132 0.0865379 Force max component initial, final = 0.765411 0.0506552 Final line search alpha, max atom move = 1.25423e-06 6.35334e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038888 | 0.038888 | 0.038888 | 0.0 | 64.27 Neigh | 0.014889 | 0.014889 | 0.014889 | 0.0 | 24.61 Comm | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 3.94 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Other | | 0.004282 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12804 -409.958 -409.958 312.58116 40.447333 70.284352 827.01181 -409.958 0 12848 -409.96259 -409.96259 130.29374 140.54254 158.0264 92.312266 -409.96259 0 Loop time of 0.0750501 on 1 procs for 44 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.958003312 -409.962589737 -409.962589737 Force two-norm initial, final = 0.738567 0.203263 Force max component initial, final = 0.710156 0.13574 Final line search alpha, max atom move = 2.45798e-07 3.33644e-08 Iterations, force evaluations = 44 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046178 | 0.046178 | 0.046178 | 0.0 | 61.53 Neigh | 0.020268 | 0.020268 | 0.020268 | 0.0 | 27.01 Comm | 0.0037353 | 0.0037353 | 0.0037353 | 0.0 | 4.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.004812 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 48 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 : 12848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12848 -409.92317 -409.92317 355.14273 111.86096 200.29726 753.26997 -409.92317 0 12900 -409.92931 -409.92931 -240.56635 -345.8492 -180.53557 -195.31429 -409.92931 0 12919 -409.93003 -409.93003 137.70356 86.029304 135.90736 191.17403 -409.93003 0 Loop time of 0.113779 on 1 procs for 71 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.92316663 -409.930029201 -409.930029201 Force two-norm initial, final = 0.700333 0.215529 Force max component initial, final = 0.646973 0.164194 Final line search alpha, max atom move = 1.7568e-07 2.88457e-08 Iterations, force evaluations = 71 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07331 | 0.07331 | 0.07331 | 0.0 | 64.43 Neigh | 0.027735 | 0.027735 | 0.027735 | 0.0 | 24.38 Comm | 0.004462 | 0.004462 | 0.004462 | 0.0 | 3.92 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.08 Other | | 0.008157 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 12919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12919 -409.90519 -409.90519 300.75479 46.354405 181.00331 674.90666 -409.90519 0 12931 -409.90595 -409.90595 63.998202 -109.13714 136.87765 164.2541 -409.90595 0 Loop time of 0.037437 on 1 procs for 12 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.905193193 -409.905947926 -409.905947926 Force two-norm initial, final = 0.613508 0.208945 Force max component initial, final = 0.579814 0.141109 Final line search alpha, max atom move = 2.70336e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026122 | 0.026122 | 0.026122 | 0.0 | 69.78 Neigh | 0.0071409 | 0.0071409 | 0.0071409 | 0.0 | 19.07 Comm | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002761 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 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 : 12931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12931 -409.89108 -409.89108 170.12879 -145.70661 172.1409 483.95208 -409.89108 0 12934 -409.89111 -409.89111 39.898855 8.626314 65.39626 45.673991 -409.89111 0 Loop time of 0.0185871 on 1 procs for 3 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.891077252 -409.891113717 -409.891113717 Force two-norm initial, final = 0.467567 0.112219 Force max component initial, final = 0.415851 0.0561968 Final line search alpha, max atom move = 7.41198e-07 4.1653e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015094 | 0.015094 | 0.015094 | 0.0 | 81.21 Neigh | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 7.76 Comm | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001443 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 12934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12934 -409.88403 -409.88403 95.558295 -8.8204065 83.557313 211.93798 -409.88403 0 12935 -409.88403 -409.88403 95.558295 -8.8204065 83.557313 211.93798 -409.88403 0 Loop time of 0.0208149 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.884033756 -409.884033756 -409.884033756 Force two-norm initial, final = 0.233858 0.233858 Force max component initial, final = 0.182132 0.182132 Final line search alpha, max atom move = 2.09447e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016337 | 0.016337 | 0.016337 | 0.0 | 78.49 Neigh | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 5.43 Comm | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.002706 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 12935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12935 -409.88368 -409.88368 102.51394 -1.3431697 81.72388 227.16111 -409.88368 0 12936 -409.88368 -409.88368 102.51394 -1.3431697 81.72388 227.16111 -409.88368 0 Loop time of 0.015285 on 1 procs for 1 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.883679159 -409.883679159 -409.883679159 Force two-norm initial, final = 0.246492 0.246492 Force max component initial, final = 0.195214 0.195214 Final line search alpha, max atom move = 1.95411e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012881 | 0.012881 | 0.012881 | 0.0 | 84.27 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 4.96 Comm | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001179 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 12936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12936 -409.88976 -409.88976 60.277429 30.142491 59.282811 91.406985 -409.88976 0 12937 -409.88976 -409.88976 60.277429 30.142491 59.282811 91.406985 -409.88976 0 Loop time of 0.015238 on 1 procs for 1 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.889762316 -409.889762316 -409.889762316 Force two-norm initial, final = 0.142334 0.142334 Force max component initial, final = 0.078552 0.078552 Final line search alpha, max atom move = 4.85627e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012514 | 0.012514 | 0.012514 | 0.0 | 82.12 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 5.20 Comm | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.00148 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 12937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12937 -409.90287 -409.90287 -31.441865 80.661706 18.086302 -193.0736 -409.90287 0 12939 -409.90292 -409.90292 44.213143 62.579367 42.731641 27.328421 -409.90292 0 Loop time of 0.0192311 on 1 procs for 2 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.902870076 -409.902915309 -409.902915309 Force two-norm initial, final = 0.18604 0.0826615 Force max component initial, final = 0.165921 0.0537729 Final line search alpha, max atom move = 1.21928e-06 6.55645e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016239 | 0.016239 | 0.016239 | 0.0 | 84.44 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.94 Comm | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001664 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 12939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12939 -409.9239 -409.9239 -95.631891 120.75012 -10.878951 -396.76684 -409.9239 0 12945 -409.92416 -409.92416 91.061843 139.29938 162.60645 -28.720299 -409.92416 0 Loop time of 0.02403 on 1 procs for 6 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.923898265 -409.924157339 -409.924157339 Force two-norm initial, final = 0.363717 0.186971 Force max component initial, final = 0.340948 0.139718 Final line search alpha, max atom move = 2.68633e-07 3.75328e-08 Iterations, force evaluations = 6 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017531 | 0.017531 | 0.017531 | 0.0 | 72.96 Neigh | 0.0039668 | 0.0039668 | 0.0039668 | 0.0 | 16.51 Comm | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001757 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 12945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12945 -409.95409 -409.95409 -99.827102 183.90466 103.31198 -586.69794 -409.95409 0 12958 -409.95547 -409.95547 71.841731 65.814367 80.056255 69.654569 -409.95547 0 Loop time of 0.036602 on 1 procs for 13 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.95408723 -409.955466166 -409.955466166 Force two-norm initial, final = 0.553658 0.114581 Force max component initial, final = 0.504081 0.0687674 Final line search alpha, max atom move = 8.28992e-07 5.70076e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024256 | 0.024256 | 0.024256 | 0.0 | 66.27 Neigh | 0.0085196 | 0.0085196 | 0.0085196 | 0.0 | 23.28 Comm | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002457 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12958 -409.99569 -409.99569 -169.3273 80.225461 24.35888 -612.56625 -409.99569 0 12981 -409.99874 -409.99874 82.071647 137.0334 19.374851 89.806691 -409.99874 0 Loop time of 0.046097 on 1 procs for 23 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.995694071 -409.998741827 -409.998741827 Force two-norm initial, final = 0.565925 0.150437 Force max component initial, final = 0.526213 0.117682 Final line search alpha, max atom move = 2.82598e-07 3.32567e-08 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033899 | 0.033899 | 0.033899 | 0.0 | 73.54 Neigh | 0.0067821 | 0.0067821 | 0.0067821 | 0.0 | 14.71 Comm | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003793 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 12981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12981 -410.05023 -410.05023 -195.49344 136.65058 -26.152534 -696.97836 -410.05023 0 13000 -410.05396 -410.05396 79.381503 315.80308 -54.984034 -22.674538 -410.05396 0 13004 -410.0541 -410.0541 78.488003 22.123057 116.65613 96.684821 -410.0541 0 Loop time of 0.0409 on 1 procs for 23 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.050232405 -410.054103309 -410.054103309 Force two-norm initial, final = 0.650496 0.1551 Force max component initial, final = 0.598567 0.100161 Final line search alpha, max atom move = 3.81872e-07 3.82486e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029372 | 0.029372 | 0.029372 | 0.0 | 71.81 Neigh | 0.006773 | 0.006773 | 0.006773 | 0.0 | 16.56 Comm | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 3.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.003281 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13004 -410.11578 -410.11578 -203.07414 68.189021 81.793343 -759.20479 -410.11578 0 13022 -410.12032 -410.12032 45.932984 42.105617 21.520883 74.172453 -410.12032 0 Loop time of 0.039109 on 1 procs for 18 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.115780594 -410.120316152 -410.120316152 Force two-norm initial, final = 0.691249 0.105891 Force max component initial, final = 0.651815 0.063693 Final line search alpha, max atom move = 5.53078e-07 3.52272e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027473 | 0.027473 | 0.027473 | 0.0 | 70.25 Neigh | 0.0074291 | 0.0074291 | 0.0074291 | 0.0 | 19.00 Comm | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.11 Other | | 0.002734 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 13022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13022 -410.18745 -410.18745 -214.81903 165.54023 -7.875393 -802.12192 -410.18745 0 13048 -410.19389 -410.19389 92.585811 52.189567 177.09727 48.470597 -410.19389 0 Loop time of 0.055737 on 1 procs for 26 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 = -410.187446442 -410.193891846 -410.193891846 Force two-norm initial, final = 0.738909 0.20291 Force max component initial, final = 0.688479 0.151973 Final line search alpha, max atom move = 2.51011e-07 3.8147e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040291 | 0.040291 | 0.040291 | 0.0 | 72.29 Neigh | 0.0091109 | 0.0091109 | 0.0091109 | 0.0 | 16.35 Comm | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.10 Other | | 0.004338 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13048 -410.26173 -410.26173 -163.41028 192.89895 150.4087 -833.53847 -410.26173 0 13072 -410.26757 -410.26757 -1.7464794 20.54516 -15.983847 -9.8007513 -410.26757 0 Loop time of 0.052443 on 1 procs for 24 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 = -410.261727213 -410.267567878 -410.267567878 Force two-norm initial, final = 0.797105 0.0759725 Force max component initial, final = 0.715224 0.0176219 Final line search alpha, max atom move = 2.05998e-06 3.63007e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037428 | 0.037428 | 0.037428 | 0.0 | 71.37 Neigh | 0.009131 | 0.009131 | 0.009131 | 0.0 | 17.41 Comm | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.10 Other | | 0.003994 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13072 -410.3303 -410.3303 -281.04271 73.628955 -41.560155 -875.19692 -410.3303 0 13080 -410.33408 -410.33408 96.503406 142.33135 65.61972 81.559149 -410.33408 0 Loop time of 0.031775 on 1 procs for 8 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 = -410.330296677 -410.334080558 -410.334080558 Force two-norm initial, final = 0.797197 0.208508 Force max component initial, final = 0.750827 0.122047 Final line search alpha, max atom move = 1.57883e-07 1.92691e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023866 | 0.023866 | 0.023866 | 0.0 | 75.11 Neigh | 0.0038614 | 0.0038614 | 0.0038614 | 0.0 | 12.15 Comm | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002993 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13080 -410.38727 -410.38727 -213.86723 49.682522 40.944369 -732.22857 -410.38727 0 13083 -410.38746 -410.38746 103.72131 136.31942 133.2225 41.622016 -410.38746 0 Loop time of 0.022656 on 1 procs for 3 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.387270185 -410.387459313 -410.387459313 Force two-norm initial, final = 0.676429 0.296846 Force max component initial, final = 0.627968 0.116872 Final line search alpha, max atom move = 8.15999e-08 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019399 | 0.019399 | 0.019399 | 0.0 | 85.63 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 3.30 Comm | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.001846 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -410.42362 -410.42362 -200.07121 -85.069201 115.64719 -630.79161 -410.42362 0 13100 -410.4431 -410.4431 -745.03376 -1525.2925 -286.48678 -423.32196 -410.4431 0 13103 -410.44429 -410.44429 54.670094 161.21424 74.563736 -71.767698 -410.44429 0 Loop time of 0.046679 on 1 procs for 20 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.423615126 -410.444294139 -410.444294139 Force two-norm initial, final = 0.682816 0.222821 Force max component initial, final = 0.540844 0.138177 Final line search alpha, max atom move = 1.72441e-07 2.38273e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033781 | 0.033781 | 0.033781 | 0.0 | 72.37 Neigh | 0.0078225 | 0.0078225 | 0.0078225 | 0.0 | 16.76 Comm | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 3.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003392 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13103 -410.47217 -410.47217 -226.05038 -140.20087 112.66674 -650.617 -410.47217 0 13145 -410.48418 -410.48418 50.235937 73.640394 23.487008 53.58041 -410.48418 0 Loop time of 0.0903349 on 1 procs for 42 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.472165475 -410.484181124 -410.484181124 Force two-norm initial, final = 0.60394 0.115537 Force max component initial, final = 0.557664 0.0631003 Final line search alpha, max atom move = 6.04545e-07 3.8147e-08 Iterations, force evaluations = 42 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061992 | 0.061992 | 0.061992 | 0.0 | 68.62 Neigh | 0.016867 | 0.016867 | 0.016867 | 0.0 | 18.67 Comm | 0.0042257 | 0.0042257 | 0.0042257 | 0.0 | 4.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Other | | 0.007184 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 32 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 : 13145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13145 -410.49415 -410.49415 -143.98468 -240.54704 126.00305 -317.41003 -410.49415 0 13147 -410.49424 -410.49424 122.99683 66.73253 238.75877 63.499178 -410.49424 0 Loop time of 0.01614 on 1 procs for 2 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.49414918 -410.494241594 -410.494241594 Force two-norm initial, final = 0.376424 0.248113 Force max component initial, final = 0.271984 0.204538 Final line search alpha, max atom move = 1.55981e-07 3.19041e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013628 | 0.013628 | 0.013628 | 0.0 | 84.43 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 4.72 Comm | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001266 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 13147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13147 -410.48355 -410.48355 41.94215 -217.76579 385.816 -42.22376 -410.48355 0 13177 -410.48955 -410.48955 257.53537 254.72315 215.79548 302.08748 -410.48955 0 Loop time of 0.0533969 on 1 procs for 30 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.483547435 -410.489550814 -410.489550814 Force two-norm initial, final = 0.400278 0.415452 Force max component initial, final = 0.330536 0.258816 Final line search alpha, max atom move = 6.05995e-08 1.56841e-08 Iterations, force evaluations = 30 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037912 | 0.037912 | 0.037912 | 0.0 | 71.00 Neigh | 0.0096498 | 0.0096498 | 0.0096498 | 0.0 | 18.07 Comm | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.07 Other | | 0.003849 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 25 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 : 13177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13177 -410.46018 -410.46018 275.80229 -28.102791 404.2796 451.23007 -410.46018 0 13185 -410.46261 -410.46261 238.42779 160.78535 276.02446 278.47358 -410.46261 0 Loop time of 0.027802 on 1 procs for 8 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 = -410.460178706 -410.462610764 -410.462610764 Force two-norm initial, final = 0.546367 0.374336 Force max component initial, final = 0.386488 0.238502 Final line search alpha, max atom move = 5.59709e-08 1.33492e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021669 | 0.021669 | 0.021669 | 0.0 | 77.94 Neigh | 0.0029597 | 0.0029597 | 0.0029597 | 0.0 | 10.65 Comm | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002221 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13185 -410.42038 -410.42038 354.81446 -52.342271 459.45206 657.33357 -410.42038 0 13199 -410.42219 -410.42219 80.918382 73.666106 85.86612 83.22292 -410.42219 0 Loop time of 0.0364571 on 1 procs for 14 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.420379709 -410.422194751 -410.422194751 Force two-norm initial, final = 0.706302 0.147482 Force max component initial, final = 0.563044 0.073552 Final line search alpha, max atom move = 3.29518e-07 2.42367e-08 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026909 | 0.026909 | 0.026909 | 0.0 | 73.81 Neigh | 0.0055032 | 0.0055032 | 0.0055032 | 0.0 | 15.09 Comm | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.002751 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 13199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13199 -410.37418 -410.37418 285.2163 -45.285685 253.82618 647.10841 -410.37418 0 13200 -410.37419 -410.37419 -51.142845 -253.58266 -58.459369 158.61349 -410.37419 0 13208 -410.37617 -410.37617 120.93281 -18.852065 197.1367 184.51379 -410.37617 0 Loop time of 0.0363431 on 1 procs for 9 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.374175099 -410.37617074 -410.37617074 Force two-norm initial, final = 0.635946 0.256569 Force max component initial, final = 0.554403 0.168926 Final line search alpha, max atom move = 1.12911e-07 1.90735e-08 Iterations, force evaluations = 9 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027713 | 0.027713 | 0.027713 | 0.0 | 76.25 Neigh | 0.0044155 | 0.0044155 | 0.0044155 | 0.0 | 12.15 Comm | 0.001229 | 0.001229 | 0.001229 | 0.0 | 3.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002942 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 13208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13208 -410.32971 -410.32971 387.01053 -50.612912 342.76995 868.87456 -410.32971 0 13220 -410.33255 -410.33255 51.952694 33.199225 27.57784 95.081016 -410.33255 0 Loop time of 0.0322599 on 1 procs for 12 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 = -410.329705807 -410.332547033 -410.332547033 Force two-norm initial, final = 0.823205 0.157177 Force max component initial, final = 0.744513 0.0814645 Final line search alpha, max atom move = 4.68265e-07 3.8147e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025226 | 0.025226 | 0.025226 | 0.0 | 78.20 Neigh | 0.0033531 | 0.0033531 | 0.0033531 | 0.0 | 10.39 Comm | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.11 Other | | 0.002558 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 13220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13220 -410.29261 -410.29261 339.66036 52.723827 148.61052 817.64672 -410.29261 0 13232 -410.29532 -410.29532 123.1365 111.73805 112.39206 145.27939 -410.29532 0 Loop time of 0.0328178 on 1 procs for 12 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.292605063 -410.295323099 -410.295323099 Force two-norm initial, final = 0.732035 0.225894 Force max component initial, final = 0.700821 0.124501 Final line search alpha, max atom move = 1.61835e-07 2.01486e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022515 | 0.022515 | 0.022515 | 0.0 | 68.61 Neigh | 0.0066147 | 0.0066147 | 0.0066147 | 0.0 | 20.16 Comm | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002334 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 13232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13232 -410.26281 -410.26281 407.64769 160.13402 210.24943 852.55963 -410.26281 0 13235 -410.26292 -410.26292 69.151063 111.70985 107.86652 -12.123179 -410.26292 0 Loop time of 0.0220401 on 1 procs for 3 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.262806524 -410.262924224 -410.262924224 Force two-norm initial, final = 0.785626 0.221372 Force max component initial, final = 0.730889 0.0958024 Final line search alpha, max atom move = 1.28336e-07 1.22949e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017302 | 0.017302 | 0.017302 | 0.0 | 78.50 Neigh | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 10.11 Comm | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001751 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13235 -410.23647 -410.23647 333.69731 172.12819 190.48258 638.48117 -410.23647 0 13236 -410.23647 -410.23647 333.69731 172.12819 190.48258 638.48117 -410.23647 0 Loop time of 0.016624 on 1 procs for 1 steps with 116 atoms 120.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.236473307 -410.236473307 -410.236473307 Force two-norm initial, final = 0.661927 0.661927 Force max component initial, final = 0.547501 0.547501 Final line search alpha, max atom move = 1.74187e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01396 | 0.01396 | 0.01396 | 0.0 | 83.98 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 4.66 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001378 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13236 -410.21839 -410.21839 544.7911 224.98106 252.19307 1157.1992 -410.21839 0 13247 -410.23096 -410.23096 6.7233754 -84.675487 160.32743 -55.481821 -410.23096 0 Loop time of 0.0336082 on 1 procs for 11 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.218392548 -410.230960216 -410.230960216 Force two-norm initial, final = 1.10888 0.233546 Force max component initial, final = 0.992304 0.137576 Final line search alpha, max atom move = 1.38931e-07 1.91136e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025136 | 0.025136 | 0.025136 | 0.0 | 74.79 Neigh | 0.0047078 | 0.0047078 | 0.0047078 | 0.0 | 14.01 Comm | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002596 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13247 -410.22623 -410.22623 125.06755 -36.848922 187.80911 224.24247 -410.22623 0 13248 -410.22623 -410.22623 125.06755 -36.848922 187.80911 224.24247 -410.22623 0 Loop time of 0.015837 on 1 procs for 1 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.226228816 -410.226228816 -410.226228816 Force two-norm initial, final = 0.323499 0.323499 Force max component initial, final = 0.192375 0.192375 Final line search alpha, max atom move = 9.91475e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013296 | 0.013296 | 0.013296 | 0.0 | 83.96 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 4.88 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001251 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13248 -410.23175 -410.23175 151.18469 -17.938031 189.52914 281.96296 -410.23175 0 13249 -410.23175 -410.23175 151.18469 -17.938031 189.52914 281.96296 -410.23175 0 Loop time of 0.0227249 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.231745491 -410.231745491 -410.231745491 Force two-norm initial, final = 0.351132 0.351132 Force max component initial, final = 0.241893 0.241893 Final line search alpha, max atom move = 7.88511e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018584 | 0.018584 | 0.018584 | 0.0 | 81.78 Neigh | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 5.23 Comm | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.002225 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 13249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13249 -410.24683 -410.24683 88.133959 -27.606036 167.63821 124.36971 -410.24683 0 13250 -410.24683 -410.24683 88.133959 -27.606036 167.63821 124.36971 -410.24683 0 Loop time of 0.018055 on 1 procs for 1 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.246831338 -410.246831338 -410.246831338 Force two-norm initial, final = 0.238675 0.238675 Force max component initial, final = 0.143815 0.143815 Final line search alpha, max atom move = 1.32625e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015912 | 0.015912 | 0.015912 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001604 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 13250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13250 -410.26944 -410.26944 -46.036045 -54.976516 126.24884 -209.38046 -410.26944 0 13252 -410.26945 -410.26945 103.68583 80.876125 92.536636 137.64474 -410.26945 0 Loop time of 0.020936 on 1 procs for 2 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.269437159 -410.269453613 -410.269453613 Force two-norm initial, final = 0.257268 0.211909 Force max component initial, final = 0.179625 0.11809 Final line search alpha, max atom move = 2.60788e-07 3.07966e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017198 | 0.017198 | 0.017198 | 0.0 | 82.15 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 5.52 Comm | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001894 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 13252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13252 -410.29745 -410.29745 -70.298965 57.740248 36.486157 -305.1233 -410.29745 0 13265 -410.3006 -410.3006 73.441857 59.823678 130.95104 29.550856 -410.3006 0 Loop time of 0.032316 on 1 procs for 13 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.297448461 -410.300600488 -410.300600488 Force two-norm initial, final = 0.344601 0.162713 Force max component initial, final = 0.261733 0.112315 Final line search alpha, max atom move = 3.1138e-07 3.49726e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023095 | 0.023095 | 0.023095 | 0.0 | 71.47 Neigh | 0.0054522 | 0.0054522 | 0.0054522 | 0.0 | 16.87 Comm | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002472 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13265 -410.33384 -410.33384 -122.14938 52.578728 54.88421 -473.91108 -410.33384 0 13267 -410.33398 -410.33398 165.90704 185.61294 188.18554 123.92263 -410.33398 0 Loop time of 0.0179338 on 1 procs for 2 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.333841207 -410.333977616 -410.333977616 Force two-norm initial, final = 0.464864 0.329664 Force max component initial, final = 0.406463 0.161363 Final line search alpha, max atom move = 1.05297e-07 1.69911e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01511 | 0.01511 | 0.01511 | 0.0 | 84.26 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 4.11 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001494 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 13267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13267 -410.37006 -410.37006 -34.107972 191.21552 92.26796 -385.8074 -410.37006 0 13278 -410.37551 -410.37551 -87.440678 -226.5664 -171.72113 135.96549 -410.37551 0 Loop time of 0.030097 on 1 procs for 11 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.370059923 -410.375508513 -410.375508513 Force two-norm initial, final = 0.516089 0.275131 Force max component initial, final = 0.330828 0.19424 Final line search alpha, max atom move = 1.25178e-07 2.43146e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023826 | 0.023826 | 0.023826 | 0.0 | 79.16 Neigh | 0.002666 | 0.002666 | 0.002666 | 0.0 | 8.86 Comm | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.12 Other | | 0.002595 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13278 -410.41649 -410.41649 -281.17517 -181.51851 -297.24424 -364.76277 -410.41649 0 13287 -410.41795 -410.41795 61.913473 56.324167 -34.555032 163.97128 -410.41795 0 Loop time of 0.0257649 on 1 procs for 9 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.416492623 -410.417948884 -410.417948884 Force two-norm initial, final = 0.460275 0.16916 Force max component initial, final = 0.312778 0.140592 Final line search alpha, max atom move = 4.00963e-07 5.63722e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019243 | 0.019243 | 0.019243 | 0.0 | 74.69 Neigh | 0.0037699 | 0.0037699 | 0.0037699 | 0.0 | 14.63 Comm | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.00182 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 13287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13287 -410.45732 -410.45732 -90.418416 169.18855 -180.91626 -259.52754 -410.45732 0 13295 -410.45849 -410.45849 100.25185 143.78196 55.041055 101.93252 -410.45849 0 Loop time of 0.027621 on 1 procs for 8 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457317233 -410.458489929 -410.458489929 Force two-norm initial, final = 0.331132 0.168506 Force max component initial, final = 0.222483 0.123228 Final line search alpha, max atom move = 2.85821e-07 3.52212e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022305 | 0.022305 | 0.022305 | 0.0 | 80.75 Neigh | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 6.72 Comm | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002529 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 13295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13295 -410.48958 -410.48958 14.141815 326.74527 -98.675368 -185.64446 -410.48958 0 13298 -410.48966 -410.48966 83.669505 29.269145 109.13086 112.60851 -410.48966 0 Loop time of 0.0159862 on 1 procs for 3 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.489582628 -410.48966164 -410.48966164 Force two-norm initial, final = 0.344261 0.161494 Force max component initial, final = 0.280066 0.0965323 Final line search alpha, max atom move = 4.44753e-07 4.29331e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013393 | 0.013393 | 0.013393 | 0.0 | 83.78 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 4.91 Comm | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001305 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13298 -410.50574 -410.50574 74.746718 247.87083 -30.383445 6.7527671 -410.50574 0 13299 -410.50574 -410.50574 74.746718 247.87083 -30.383445 6.7527671 -410.50574 0 Loop time of 0.0177081 on 1 procs for 1 steps with 116 atoms 112.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505735725 -410.505735725 -410.505735725 Force two-norm initial, final = 0.238906 0.238906 Force max component initial, final = 0.212449 0.212449 Final line search alpha, max atom move = 1.79558e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015659 | 0.015659 | 0.015659 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001546 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13299 -410.50273 -410.50273 161.14613 497.18117 -132.76225 119.01947 -410.50273 0 13300 -410.50273 -410.50273 161.14613 497.18117 -132.76225 119.01947 -410.50273 0 Loop time of 0.020056 on 1 procs for 1 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 = -410.502734834 -410.502734834 -410.502734834 Force two-norm initial, final = 0.459246 0.459246 Force max component initial, final = 0.426132 0.426132 Final line search alpha, max atom move = 4.47596e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017594 | 0.017594 | 0.017594 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001893 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13300 -410.47837 -410.47837 343.6819 755.84578 -188.7836 463.98352 -410.47837 0 13301 -410.47837 -410.47837 343.6819 755.84578 -188.7836 463.98352 -410.47837 0 Loop time of 0.0181751 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.478366704 -410.478366704 -410.478366704 Force two-norm initial, final = 0.782179 0.782179 Force max component initial, final = 0.647832 0.647832 Final line search alpha, max atom move = 1.4721e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015984 | 0.015984 | 0.015984 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001651 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13301 -410.43198 -410.43198 593.00491 964.59415 -209.61586 1024.0364 -410.43198 0 13314 -410.43439 -410.43439 76.025238 114.44691 74.715648 38.913158 -410.43439 0 Loop time of 0.033426 on 1 procs for 13 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.431984665 -410.434393258 -410.434393258 Force two-norm initial, final = 1.24328 0.131303 Force max component initial, final = 0.877697 0.0980858 Final line search alpha, max atom move = 3.46096e-07 3.39471e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022906 | 0.022906 | 0.022906 | 0.0 | 68.53 Neigh | 0.0065861 | 0.0065861 | 0.0065861 | 0.0 | 19.70 Comm | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.002644 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 13314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13314 -410.37106 -410.37106 343.13683 201.29361 73.754146 754.36274 -410.37106 0 13323 -410.37353 -410.37353 71.144866 63.235518 40.504297 109.69478 -410.37353 0 Loop time of 0.024096 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.371064609 -410.373525393 -410.373525393 Force two-norm initial, final = 0.710618 0.156962 Force max component initial, final = 0.646806 0.0940486 Final line search alpha, max atom move = 3.54172e-07 3.33093e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017665 | 0.017665 | 0.017665 | 0.0 | 73.31 Neigh | 0.0035946 | 0.0035946 | 0.0035946 | 0.0 | 14.92 Comm | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001938 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 13323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13323 -410.2979 -410.2979 324.25837 -0.76453662 47.761346 925.77831 -410.2979 0 13333 -410.30107 -410.30107 120.97515 66.302594 103.35642 193.26643 -410.30107 0 Loop time of 0.0279689 on 1 procs for 10 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.297904556 -410.301065524 -410.301065524 Force two-norm initial, final = 0.823672 0.231452 Force max component initial, final = 0.793955 0.165716 Final line search alpha, max atom move = 1.50543e-07 2.49473e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019731 | 0.019731 | 0.019731 | 0.0 | 70.55 Neigh | 0.0049417 | 0.0049417 | 0.0049417 | 0.0 | 17.67 Comm | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.002214 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 13333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13333 -410.21755 -410.21755 349.31771 -126.20279 108.41445 1065.7415 -410.21755 0 13343 -410.22135 -410.22135 115.01953 0.48570545 94.609941 249.96293 -410.22135 0 Loop time of 0.0275562 on 1 procs for 10 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.217547266 -410.221348798 -410.221348798 Force two-norm initial, final = 0.95174 0.27541 Force max component initial, final = 0.914159 0.214369 Final line search alpha, max atom move = 1.46318e-07 3.13661e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020489 | 0.020489 | 0.020489 | 0.0 | 74.35 Neigh | 0.0037901 | 0.0037901 | 0.0037901 | 0.0 | 13.75 Comm | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.00225 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 13343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13343 -410.13536 -410.13536 341.89366 -230.61569 100.30554 1155.9911 -410.13536 0 13361 -410.14282 -410.14282 65.26781 134.82146 25.713628 35.268341 -410.14282 0 Loop time of 0.039561 on 1 procs for 18 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.135359681 -410.142815787 -410.142815787 Force two-norm initial, final = 1.04098 0.196648 Force max component initial, final = 0.991791 0.115752 Final line search alpha, max atom move = 1.91017e-07 2.21106e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030244 | 0.030244 | 0.030244 | 0.0 | 76.45 Neigh | 0.0045674 | 0.0045674 | 0.0045674 | 0.0 | 11.55 Comm | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.003352 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13361 -410.12019 -410.12019 152.26477 172.52642 -46.815748 331.08363 -410.12019 0 13365 -410.12023 -410.12023 61.338904 70.817929 152.58864 -39.389861 -410.12023 0 Loop time of 0.026798 on 1 procs for 4 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.120191134 -410.120233534 -410.120233534 Force two-norm initial, final = 0.350019 0.198738 Force max component initial, final = 0.284143 0.13099 Final line search alpha, max atom move = 2.74876e-07 3.60061e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02147 | 0.02147 | 0.02147 | 0.0 | 80.12 Neigh | 0.002131 | 0.002131 | 0.002131 | 0.0 | 7.95 Comm | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002299 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 13365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13365 -410.03927 -410.03927 356.70095 -70.183981 188.01616 952.27068 -410.03927 0 13400 -410.04788 -410.04788 -25.342205 -78.456718 -21.41363 23.843734 -410.04788 0 13408 -410.04855 -410.04855 71.097177 80.346992 88.215619 44.728919 -410.04855 0 Loop time of 0.0682359 on 1 procs for 43 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 = -410.039269652 -410.048552698 -410.048552698 Force two-norm initial, final = 0.886863 0.12958 Force max component initial, final = 0.817317 0.0757322 Final line search alpha, max atom move = 5.59171e-07 4.23472e-08 Iterations, force evaluations = 43 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04847 | 0.04847 | 0.04847 | 0.0 | 71.03 Neigh | 0.012048 | 0.012048 | 0.012048 | 0.0 | 17.66 Comm | 0.002543 | 0.002543 | 0.002543 | 0.0 | 3.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.005102 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13408 -409.9803 -409.9803 384.43136 37.327108 129.7184 986.24857 -409.9803 0 13428 -409.98571 -409.98571 59.723828 62.664558 62.850216 53.65671 -409.98571 0 Loop time of 0.038254 on 1 procs for 20 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.980302955 -409.985708703 -409.985708703 Force two-norm initial, final = 0.88891 0.13782 Force max component initial, final = 0.846724 0.0539784 Final line search alpha, max atom move = 5.16644e-07 2.78876e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025558 | 0.025558 | 0.025558 | 0.0 | 66.81 Neigh | 0.0084465 | 0.0084465 | 0.0084465 | 0.0 | 22.08 Comm | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002685 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 23 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 : 13428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13428 -409.93296 -409.93296 340.95009 46.550285 103.49833 872.80166 -409.93296 0 13458 -409.94012 -409.94012 71.820319 101.49341 82.300399 31.667146 -409.94012 0 Loop time of 0.0609229 on 1 procs for 30 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.932959 -409.94012073 -409.94012073 Force two-norm initial, final = 0.780088 0.134417 Force max component initial, final = 0.749584 0.087198 Final line search alpha, max atom move = 3.8488e-07 3.35608e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039913 | 0.039913 | 0.039913 | 0.0 | 65.51 Neigh | 0.014067 | 0.014067 | 0.014067 | 0.0 | 23.09 Comm | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.004498 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13458 -409.90262 -409.90262 290.35756 63.647203 120.36179 687.06367 -409.90262 0 13493 -409.90754 -409.90754 159.64252 230.21714 70.074923 178.63549 -409.90754 0 Loop time of 0.0556881 on 1 procs for 35 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.902615252 -409.907537997 -409.907537997 Force two-norm initial, final = 0.625781 0.271131 Force max component initial, final = 0.590232 0.19783 Final line search alpha, max atom move = 9.39235e-08 1.85808e-08 Iterations, force evaluations = 35 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037892 | 0.037892 | 0.037892 | 0.0 | 68.04 Neigh | 0.011719 | 0.011719 | 0.011719 | 0.0 | 21.04 Comm | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003892 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 13493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13493 -409.88273 -409.88273 309.55315 171.83845 101.76581 655.0552 -409.88273 0 13500 -409.88397 -409.88397 -77.526303 -75.357233 -74.023169 -83.198506 -409.88397 0 13548 -409.88997 -409.88997 20.651376 12.05646 25.762437 24.135232 -409.88997 0 Loop time of 0.0943351 on 1 procs for 55 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.882727225 -409.889970985 -409.889970985 Force two-norm initial, final = 0.612206 0.0512212 Force max component initial, final = 0.56282 0.0221416 Final line search alpha, max atom move = 3.0369e-06 6.72419e-08 Iterations, force evaluations = 55 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05945 | 0.05945 | 0.05945 | 0.0 | 63.02 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 26.06 Comm | 0.0037758 | 0.0037758 | 0.0037758 | 0.0 | 4.00 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.09 Other | | 0.006424 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13548 -409.8765 -409.8765 99.649888 -51.660584 47.29575 303.3145 -409.8765 0 13552 -409.87651 -409.87651 22.787087 51.34557 41.563923 -24.548232 -409.87651 0 Loop time of 0.024956 on 1 procs for 4 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.876497593 -409.876509155 -409.876509155 Force two-norm initial, final = 0.278685 0.0968668 Force max component initial, final = 0.260676 0.0441352 Final line search alpha, max atom move = 7.6602e-07 3.38084e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018995 | 0.018995 | 0.018995 | 0.0 | 76.12 Neigh | 0.0031106 | 0.0031106 | 0.0031106 | 0.0 | 12.46 Comm | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001954 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 13552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13552 -409.87004 -409.87004 58.571795 13.070011 50.160928 112.48445 -409.87004 0 13554 -409.87004 -409.87004 45.358092 3.2491229 38.004075 94.821079 -409.87004 0 Loop time of 0.02196 on 1 procs for 2 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.870043599 -409.870044979 -409.870044979 Force two-norm initial, final = 0.149736 0.137072 Force max component initial, final = 0.0966776 0.0814967 Final line search alpha, max atom move = 4.6808e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017051 | 0.017051 | 0.017051 | 0.0 | 77.64 Neigh | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 10.42 Comm | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001849 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 13554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13554 -409.86973 -409.86973 47.641022 6.7051496 33.792055 102.42586 -409.86973 0 13555 -409.86973 -409.86973 47.641022 6.7051496 33.792055 102.42586 -409.86973 0 Loop time of 0.015368 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.869729084 -409.869729084 -409.869729084 Force two-norm initial, final = 0.14301 0.14301 Force max component initial, final = 0.0880334 0.0880334 Final line search alpha, max atom move = 4.33324e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012915 | 0.012915 | 0.012915 | 0.0 | 84.04 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 5.28 Comm | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.00116 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 13555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13555 -409.87534 -409.87534 17.964863 53.120757 16.918722 -16.14489 -409.87534 0 13556 -409.87534 -409.87534 17.964863 53.120757 16.918722 -16.14489 -409.87534 0 Loop time of 0.0142639 on 1 procs for 1 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.875338633 -409.875338633 -409.875338633 Force two-norm initial, final = 0.0993802 0.0993802 Force max component initial, final = 0.0456564 0.0456564 Final line search alpha, max atom move = 8.35522e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012718 | 0.012718 | 0.012718 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001148 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13556 -409.88734 -409.88734 -49.55549 129.23328 -12.601596 -265.29815 -409.88734 0 13564 -409.88752 -409.88752 19.165772 59.042409 -14.964546 13.419454 -409.88752 0 Loop time of 0.029546 on 1 procs for 8 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.887337006 -409.887523256 -409.887523256 Force two-norm initial, final = 0.257924 0.0670574 Force max component initial, final = 0.22802 0.0507392 Final line search alpha, max atom move = 1.58036e-06 8.01861e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023028 | 0.023028 | 0.023028 | 0.0 | 77.94 Neigh | 0.0032456 | 0.0032456 | 0.0032456 | 0.0 | 10.98 Comm | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002327 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 13564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13564 -409.90648 -409.90648 -95.655181 140.49762 -56.234976 -371.22819 -409.90648 0 13576 -409.90735 -409.90735 81.990702 83.488633 123.32915 39.154319 -409.90735 0 Loop time of 0.0315831 on 1 procs for 12 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.90648083 -409.907352169 -409.907352169 Force two-norm initial, final = 0.362637 0.142054 Force max component initial, final = 0.319051 0.105987 Final line search alpha, max atom move = 3.23072e-07 3.42415e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023502 | 0.023502 | 0.023502 | 0.0 | 74.41 Neigh | 0.0045609 | 0.0045609 | 0.0045609 | 0.0 | 14.44 Comm | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002384 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 13576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13576 -409.93503 -409.93503 -94.809998 140.01546 71.764644 -496.2101 -409.93503 0 13600 -409.937 -409.937 25.206355 -4.4695891 -15.502515 95.591168 -409.937 0 13605 -409.93721 -409.93721 63.142733 5.580911 53.15064 130.69665 -409.93721 0 Loop time of 0.0533969 on 1 procs for 29 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.935030973 -409.937213136 -409.937213136 Force two-norm initial, final = 0.475272 0.128055 Force max component initial, final = 0.426396 0.112326 Final line search alpha, max atom move = 4.34075e-07 4.87581e-08 Iterations, force evaluations = 29 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0369 | 0.0369 | 0.0369 | 0.0 | 69.11 Neigh | 0.010737 | 0.010737 | 0.010737 | 0.0 | 20.11 Comm | 0.002001 | 0.002001 | 0.002001 | 0.0 | 3.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.07 Other | | 0.003696 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 13605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13605 -409.97558 -409.97558 -180.50113 19.108845 -3.8453585 -556.76687 -409.97558 0 13633 -409.97864 -409.97864 39.871318 26.030341 48.457681 45.12593 -409.97864 0 Loop time of 0.048497 on 1 procs for 28 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.975576233 -409.978640731 -409.978640731 Force two-norm initial, final = 0.513594 0.0755415 Force max component initial, final = 0.478346 0.0416217 Final line search alpha, max atom move = 1.43647e-06 5.97883e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035145 | 0.035145 | 0.035145 | 0.0 | 72.47 Neigh | 0.0080566 | 0.0080566 | 0.0080566 | 0.0 | 16.61 Comm | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.10 Other | | 0.00352 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 13633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13633 -410.02865 -410.02865 -256.69223 14.438423 -11.280849 -773.23426 -410.02865 0 13672 -410.03308 -410.03308 90.317785 79.108995 143.63478 48.209582 -410.03308 0 Loop time of 0.0864372 on 1 procs for 39 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.028653065 -410.033084194 -410.033084194 Force two-norm initial, final = 0.697932 0.156194 Force max component initial, final = 0.664159 0.123331 Final line search alpha, max atom move = 2.70473e-07 3.33577e-08 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054988 | 0.054988 | 0.054988 | 0.0 | 63.62 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 25.30 Comm | 0.0034413 | 0.0034413 | 0.0034413 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.07 Other | | 0.006077 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13672 -410.09502 -410.09502 -220.80276 115.88411 86.143895 -864.43629 -410.09502 0 13680 -410.09785 -410.09785 15.358256 9.4423175 -23.394659 60.027109 -410.09785 0 Loop time of 0.034379 on 1 procs for 8 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.095022894 -410.097849576 -410.097849576 Force two-norm initial, final = 0.78901 0.111188 Force max component initial, final = 0.742223 0.0515546 Final line search alpha, max atom move = 8.45209e-07 4.35744e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025062 | 0.025062 | 0.025062 | 0.0 | 72.90 Neigh | 0.0054643 | 0.0054643 | 0.0054643 | 0.0 | 15.89 Comm | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002652 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13680 -410.16413 -410.16413 -275.68976 115.86641 -78.896602 -864.03907 -410.16413 0 13700 -410.17152 -410.17152 45.337595 206.44058 -4.0041635 -66.423627 -410.17152 0 13725 -410.17323 -410.17323 59.758497 60.630187 65.165886 53.479419 -410.17323 0 Loop time of 0.0895381 on 1 procs for 45 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.164129793 -410.173228754 -410.173228754 Force two-norm initial, final = 0.799828 0.103636 Force max component initial, final = 0.741708 0.0559231 Final line search alpha, max atom move = 6.90188e-07 3.85975e-08 Iterations, force evaluations = 45 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061162 | 0.061162 | 0.061162 | 0.0 | 68.31 Neigh | 0.018409 | 0.018409 | 0.018409 | 0.0 | 20.56 Comm | 0.0033717 | 0.0033717 | 0.0033717 | 0.0 | 3.77 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.08 Other | | 0.0065 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13725 -410.24374 -410.24374 -227.86721 196.96395 19.913076 -900.47865 -410.24374 0 13733 -410.24723 -410.24723 11.595103 122.68083 -98.478047 10.582527 -410.24723 0 Loop time of 0.0346081 on 1 procs for 8 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.243737394 -410.247232502 -410.247232502 Force two-norm initial, final = 0.828584 0.178349 Force max component initial, final = 0.772705 0.105231 Final line search alpha, max atom move = 3.78441e-07 3.98238e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025232 | 0.025232 | 0.025232 | 0.0 | 72.91 Neigh | 0.0055254 | 0.0055254 | 0.0055254 | 0.0 | 15.97 Comm | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002701 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 9 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 : 13733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13733 -410.31199 -410.31199 -294.50671 168.1805 -137.45452 -914.24611 -410.31199 0 13750 -410.3212 -410.3212 93.859172 96.345932 77.503366 107.72822 -410.3212 0 Loop time of 0.034508 on 1 procs for 17 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.311993052 -410.321200098 -410.321200098 Force two-norm initial, final = 0.850896 0.188021 Force max component initial, final = 0.784337 0.0924399 Final line search alpha, max atom move = 3.20421e-07 2.96196e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027071 | 0.027071 | 0.027071 | 0.0 | 78.45 Neigh | 0.003762 | 0.003762 | 0.003762 | 0.0 | 10.90 Comm | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.00252 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13750 -410.3804 -410.3804 -249.43848 -4.0904576 52.855936 -797.08093 -410.3804 0 13753 -410.38061 -410.38061 69.156022 91.665858 107.93515 7.8670526 -410.38061 0 Loop time of 0.023524 on 1 procs for 3 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.380398078 -410.380606497 -410.380606497 Force two-norm initial, final = 0.723607 0.26252 Force max component initial, final = 0.683561 0.0925313 Final line search alpha, max atom move = 1.03065e-07 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020156 | 0.020156 | 0.020156 | 0.0 | 85.68 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 3.19 Comm | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.001904 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13753 -410.42219 -410.42219 -272.95796 -154.87295 91.228045 -755.22898 -410.42219 0 13800 -410.45033 -410.45033 70.043895 97.424372 92.125213 20.5821 -410.45033 0 13833 -410.45187 -410.45187 152.29684 142.02766 125.92688 188.93599 -410.45187 0 Loop time of 0.148397 on 1 procs for 80 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422188244 -410.451868677 -410.451868677 Force two-norm initial, final = 0.78351 0.237464 Force max component initial, final = 0.647513 0.162023 Final line search alpha, max atom move = 0.0154299 0.0025 Iterations, force evaluations = 80 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085566 | 0.085566 | 0.085566 | 0.0 | 57.66 Neigh | 0.047415 | 0.047415 | 0.047415 | 0.0 | 31.95 Comm | 0.0062189 | 0.0062189 | 0.0062189 | 0.0 | 4.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.07 Other | | 0.009078 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13833 -410.48827 -410.48827 -188.01956 -212.46104 169.48099 -521.07863 -410.48827 0 13836 -410.48845 -410.48845 59.187235 25.737554 103.43433 48.389826 -410.48845 0 Loop time of 0.0264251 on 1 procs for 3 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488271992 -410.488448601 -410.488448601 Force two-norm initial, final = 0.535518 0.206713 Force max component initial, final = 0.446534 0.0886054 Final line search alpha, max atom move = 2.15263e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022417 | 0.022417 | 0.022417 | 0.0 | 84.83 Neigh | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 2.83 Comm | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.002469 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 13836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13836 -410.50319 -410.50319 -185.47515 -341.70048 193.70377 -408.42874 -410.50319 0 13845 -410.50737 -410.50737 78.903509 159.05579 53.997046 23.657697 -410.50737 0 Loop time of 0.036025 on 1 procs for 9 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 = -410.503192214 -410.507373339 -410.507373339 Force two-norm initial, final = 0.560798 0.197121 Force max component initial, final = 0.349937 0.136281 Final line search alpha, max atom move = 2.00814e-07 2.73671e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026115 | 0.026115 | 0.026115 | 0.0 | 72.49 Neigh | 0.0056443 | 0.0056443 | 0.0056443 | 0.0 | 15.67 Comm | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.18 Other | | 0.002911 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 13845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13845 -410.50336 -410.50336 -46.778733 -180.74577 210.15541 -169.74584 -410.50336 0 13847 -410.50343 -410.50343 119.67964 106.31705 97.621298 155.10058 -410.50343 0 Loop time of 0.0235751 on 1 procs for 2 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.503363273 -410.503426029 -410.503426029 Force two-norm initial, final = 0.312849 0.230693 Force max component initial, final = 0.180019 0.132863 Final line search alpha, max atom move = 2.1443e-07 2.84898e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020564 | 0.020564 | 0.020564 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.002314 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 13847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13847 -410.48178 -410.48178 120.93363 -161.70687 289.0967 235.41107 -410.48178 0 13900 -410.4932 -410.4932 112.54158 -70.889248 347.59609 60.917907 -410.4932 0 13906 -410.49444 -410.49444 30.544775 35.765435 161.57635 -105.70746 -410.49444 0 Loop time of 0.0809329 on 1 procs for 59 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 = -410.48178208 -410.494443058 -410.494443058 Force two-norm initial, final = 0.37699 0.178933 Force max component initial, final = 0.24761 0.138369 Final line search alpha, max atom move = 2.87376e-07 3.97637e-08 Iterations, force evaluations = 59 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05882 | 0.05882 | 0.05882 | 0.0 | 72.68 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 16.17 Comm | 0.0028162 | 0.0028162 | 0.0028162 | 0.0 | 3.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.08 Other | | 0.006124 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13906 -410.45826 -410.45826 150.25356 -170.36528 378.48042 242.64553 -410.45826 0 13915 -410.45887 -410.45887 134.33499 16.409407 110.64896 275.94659 -410.45887 0 Loop time of 0.0264411 on 1 procs for 9 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458258527 -410.458873377 -410.458873377 Force two-norm initial, final = 0.423948 0.26038 Force max component initial, final = 0.324158 0.236351 Final line search alpha, max atom move = 1.49086e-07 3.52367e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019943 | 0.019943 | 0.019943 | 0.0 | 75.42 Neigh | 0.003442 | 0.003442 | 0.003442 | 0.0 | 13.02 Comm | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002046 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 13915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13915 -410.41593 -410.41593 362.60715 -77.736148 324.56536 840.99224 -410.41593 0 13925 -410.4172 -410.4172 81.180105 73.422996 85.158811 84.958509 -410.4172 0 Loop time of 0.0282409 on 1 procs for 10 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.415934777 -410.41719691 -410.41719691 Force two-norm initial, final = 0.788195 0.153851 Force max component initial, final = 0.720298 0.0729498 Final line search alpha, max atom move = 3.69132e-07 2.69281e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020947 | 0.020947 | 0.020947 | 0.0 | 74.17 Neigh | 0.0041487 | 0.0041487 | 0.0041487 | 0.0 | 14.69 Comm | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002145 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13925 -410.37462 -410.37462 380.25541 70.264012 283.10467 787.39754 -410.37462 0 13928 -410.37471 -410.37471 39.571168 77.222204 73.802648 -32.311348 -410.37471 0 Loop time of 0.0249419 on 1 procs for 3 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.374615352 -410.37471267 -410.37471267 Force two-norm initial, final = 0.735875 0.180848 Force max component initial, final = 0.674554 0.0661833 Final line search alpha, max atom move = 2.06006e-07 1.36341e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019952 | 0.019952 | 0.019952 | 0.0 | 79.99 Neigh | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 7.75 Comm | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002221 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 13928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13928 -410.333 -410.333 381.68033 118.35073 262.75176 763.9385 -410.333 0 13952 -410.34239 -410.34239 4.999731 -28.239216 -29.135675 72.374084 -410.34239 0 Loop time of 0.0546181 on 1 procs for 24 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.333000843 -410.34239406 -410.34239406 Force two-norm initial, final = 0.774563 0.0998347 Force max component initial, final = 0.654625 0.0620192 Final line search alpha, max atom move = 7.59007e-07 4.7073e-08 Iterations, force evaluations = 24 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037275 | 0.037275 | 0.037275 | 0.0 | 68.25 Neigh | 0.011442 | 0.011442 | 0.011442 | 0.0 | 20.95 Comm | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.003824 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 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 : 13952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13952 -410.31087 -410.31087 328.59723 42.579782 125.66374 817.54818 -410.31087 0 13960 -410.31315 -410.31315 109.20269 75.240111 78.33001 174.03795 -410.31315 0 Loop time of 0.0295601 on 1 procs for 8 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.310869232 -410.313153072 -410.313153072 Force two-norm initial, final = 0.734254 0.220616 Force max component initial, final = 0.70079 0.149162 Final line search alpha, max atom move = 2.55742e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020262 | 0.020262 | 0.020262 | 0.0 | 68.55 Neigh | 0.0060122 | 0.0060122 | 0.0060122 | 0.0 | 20.34 Comm | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002143 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13960 -410.28984 -410.28984 393.73778 153.07669 198.98044 829.1562 -410.28984 0 13967 -410.29355 -410.29355 159.45769 253.7082 235.16739 -10.502505 -410.29355 0 Loop time of 0.0267229 on 1 procs for 7 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.289842509 -410.293551312 -410.293551312 Force two-norm initial, final = 0.759403 0.323285 Force max component initial, final = 0.710881 0.217587 Final line search alpha, max atom move = 1.30714e-07 2.84416e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018617 | 0.018617 | 0.018617 | 0.0 | 69.67 Neigh | 0.0051892 | 0.0051892 | 0.0051892 | 0.0 | 19.42 Comm | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.001913 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 14 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 : 13967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13967 -410.28044 -410.28044 373.32291 330.45389 316.22951 473.28534 -410.28044 0 14000 -410.28045 -410.28045 140.76008 108.52775 95.37207 218.38041 -410.28045 0 14003 -410.28045 -410.28045 140.76008 108.52775 95.37207 218.38041 -410.28045 0 Loop time of 0.127949 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.280439646 -410.280453622 -410.280453622 Force two-norm initial, final = 0.577882 0.256449 Force max component initial, final = 0.405864 0.18729 Final line search alpha, max atom move = 1.0184e-07 1.90735e-08 Iterations, force evaluations = 36 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080114 | 0.080114 | 0.080114 | 0.0 | 62.61 Neigh | 0.032999 | 0.032999 | 0.032999 | 0.0 | 25.79 Comm | 0.0052519 | 0.0052519 | 0.0052519 | 0.0 | 4.10 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.08 Other | | 0.009462 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14003 -410.27609 -410.27609 269.15189 157.89491 137.39708 512.16368 -410.27609 0 14016 -410.27925 -410.27925 36.131756 -6.6853008 96.652652 18.427917 -410.27925 0 Loop time of 0.039875 on 1 procs for 13 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.276090651 -410.279253941 -410.279253941 Force two-norm initial, final = 0.4973 0.13804 Force max component initial, final = 0.439279 0.0829215 Final line search alpha, max atom move = 5.34495e-07 4.43211e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028706 | 0.028706 | 0.028706 | 0.0 | 71.99 Neigh | 0.0065875 | 0.0065875 | 0.0065875 | 0.0 | 16.52 Comm | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.003074 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14016 -410.2849 -410.2849 60.364339 10.108343 93.575454 77.40922 -410.2849 0 14017 -410.2849 -410.2849 60.364339 10.108343 93.575454 77.40922 -410.2849 0 Loop time of 0.014116 on 1 procs for 1 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.284895357 -410.284895357 -410.284895357 Force two-norm initial, final = 0.147425 0.147425 Force max component initial, final = 0.0802732 0.0802732 Final line search alpha, max atom move = 4.75214e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011784 | 0.011784 | 0.011784 | 0.0 | 83.48 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 5.34 Comm | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.001139 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14017 -410.29913 -410.29913 -11.849962 -8.0738737 49.824437 -77.300448 -410.29913 0 14018 -410.29913 -410.29913 -11.849962 -8.0738737 49.824437 -77.300448 -410.29913 0 Loop time of 0.0206859 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.299131961 -410.299131961 -410.299131961 Force two-norm initial, final = 0.124406 0.124406 Force max component initial, final = 0.0663117 0.0663117 Final line search alpha, max atom move = 5.75267e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017391 | 0.017391 | 0.017391 | 0.0 | 84.07 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 3.68 Comm | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001894 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 14018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14018 -410.3197 -410.3197 -159.80465 -51.25925 -24.567932 -403.58677 -410.3197 0 14021 -410.31978 -410.31978 90.162566 117.14343 130.70139 22.642874 -410.31978 0 Loop time of 0.0224879 on 1 procs for 3 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.319703781 -410.319781373 -410.319781373 Force two-norm initial, final = 0.383802 0.218764 Force max component initial, final = 0.346215 0.1121 Final line search alpha, max atom move = 1.70147e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018878 | 0.018878 | 0.018878 | 0.0 | 83.95 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 3.33 Comm | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.002096 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14021 -410.34442 -410.34442 -101.29252 70.753932 35.156898 -409.78838 -410.34442 0 14031 -410.34776 -410.34776 13.006142 48.950807 54.67809 -64.61047 -410.34776 0 Loop time of 0.032541 on 1 procs for 10 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.344416224 -410.347761756 -410.347761756 Force two-norm initial, final = 0.451238 0.124792 Force max component initial, final = 0.35147 0.0554179 Final line search alpha, max atom move = 4.08021e-07 2.26116e-08 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022886 | 0.022886 | 0.022886 | 0.0 | 70.33 Neigh | 0.0061178 | 0.0061178 | 0.0061178 | 0.0 | 18.80 Comm | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002281 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 14031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14031 -410.37828 -410.37828 -204.1549 17.034345 -68.038717 -561.46034 -410.37828 0 14033 -410.37842 -410.37842 133.49853 223.77342 180.50028 -3.778118 -410.37842 0 Loop time of 0.025337 on 1 procs for 2 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.378284393 -410.378420007 -410.378420007 Force two-norm initial, final = 0.509678 0.291408 Force max component initial, final = 0.481496 0.191854 Final line search alpha, max atom move = 9.7548e-08 1.8715e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020895 | 0.020895 | 0.020895 | 0.0 | 82.47 Neigh | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 4.42 Comm | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.00247 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14033 -410.41067 -410.41067 -82.880854 207.78258 43.19389 -499.61903 -410.41067 0 14041 -410.4151 -410.4151 80.776933 92.106744 210.8858 -60.661747 -410.4151 0 Loop time of 0.028378 on 1 procs for 8 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.410670652 -410.41509857 -410.41509857 Force two-norm initial, final = 0.545533 0.237261 Force max component initial, final = 0.428356 0.180789 Final line search alpha, max atom move = 2.11002e-07 3.8147e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021554 | 0.021554 | 0.021554 | 0.0 | 75.95 Neigh | 0.0036399 | 0.0036399 | 0.0036399 | 0.0 | 12.83 Comm | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002209 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 14041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14041 -410.45132 -410.45132 -122.59996 119.62741 46.160826 -533.58812 -410.45132 0 14057 -410.45374 -410.45374 136.61211 88.180711 219.2359 102.41972 -410.45374 0 Loop time of 0.0372522 on 1 procs for 16 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451322442 -410.453735602 -410.453735602 Force two-norm initial, final = 0.49335 0.224173 Force max component initial, final = 0.45741 0.187906 Final line search alpha, max atom move = 2.03011e-07 3.8147e-08 Iterations, force evaluations = 16 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030507 | 0.030507 | 0.030507 | 0.0 | 81.89 Neigh | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 6.11 Comm | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.003267 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 14057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14057 -410.48757 -410.48757 -11.977689 195.78435 40.921142 -272.63856 -410.48757 0 14059 -410.48765 -410.48765 26.005635 11.904482 -5.1289438 71.241367 -410.48765 0 Loop time of 0.0230091 on 1 procs for 2 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487571749 -410.48765329 -410.48765329 Force two-norm initial, final = 0.314524 0.135675 Force max component initial, final = 0.23367 0.0610696 Final line search alpha, max atom move = 5.02222e-07 3.06705e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019446 | 0.019446 | 0.019446 | 0.0 | 84.51 Neigh | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 3.22 Comm | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.002134 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14059 -410.51183 -410.51183 -39.819038 199.70372 -177.07974 -142.0811 -410.51183 0 14061 -410.51192 -410.51192 126.66733 66.12751 130.64327 183.23121 -410.51192 0 Loop time of 0.018023 on 1 procs for 2 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.511826388 -410.511923416 -410.511923416 Force two-norm initial, final = 0.313722 0.266239 Force max component initial, final = 0.171155 0.157041 Final line search alpha, max atom move = 1.10772e-07 1.73956e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015905 | 0.015905 | 0.015905 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.00156 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 14061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14061 -410.52102 -410.52102 162.44916 325.65479 -13.275761 174.96845 -410.52102 0 14062 -410.52102 -410.52102 162.44916 325.65479 -13.275761 174.96845 -410.52102 0 Loop time of 0.014801 on 1 procs for 1 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.5210213 -410.5210213 -410.5210213 Force two-norm initial, final = 0.360683 0.360683 Force max component initial, final = 0.279067 0.279067 Final line search alpha, max atom move = 6.83474e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013069 | 0.013069 | 0.013069 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.13 Other | | 0.001287 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14062 -410.51068 -410.51068 308.67555 636.80316 -111.98255 401.20605 -410.51068 0 14063 -410.51068 -410.51068 308.67555 636.80316 -111.98255 401.20605 -410.51068 0 Loop time of 0.0198259 on 1 procs for 1 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51067576 -410.51067576 -410.51067576 Force two-norm initial, final = 0.660258 0.660258 Force max component initial, final = 0.545703 0.545703 Final line search alpha, max atom move = 1.74761e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017466 | 0.017466 | 0.017466 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001778 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14063 -410.47836 -410.47836 549.21046 948.59755 -164.61916 863.65297 -410.47836 0 14066 -410.47845 -410.47845 128.98661 228.65145 27.141057 131.16734 -410.47845 0 Loop time of 0.020256 on 1 procs for 3 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.478356922 -410.478454403 -410.478454403 Force two-norm initial, final = 1.11014 0.235127 Force max component initial, final = 0.812892 0.195923 Final line search alpha, max atom move = 1.78159e-07 3.49054e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01664 | 0.01664 | 0.01664 | 0.0 | 82.15 Neigh | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 5.63 Comm | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001786 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 14066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14066 -410.42374 -410.42374 423.97151 462.97047 4.0778378 804.86621 -410.42374 0 14079 -410.42653 -410.42653 159.63857 -114.76083 217.25988 376.41665 -410.42653 0 Loop time of 0.031225 on 1 procs for 13 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.423736826 -410.426533827 -410.426533827 Force two-norm initial, final = 0.835421 0.387186 Force max component initial, final = 0.689931 0.322678 Final line search alpha, max atom move = 6.37349e-08 2.05659e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023264 | 0.023264 | 0.023264 | 0.0 | 74.50 Neigh | 0.0043006 | 0.0043006 | 0.0043006 | 0.0 | 13.77 Comm | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002502 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14079 -410.35513 -410.35513 461.05855 -25.105429 212.77924 1195.5018 -410.35513 0 14096 -410.35928 -410.35928 41.668997 17.62221 31.341721 76.04306 -410.35928 0 Loop time of 0.0345201 on 1 procs for 17 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.355134983 -410.359284787 -410.359284787 Force two-norm initial, final = 1.07518 0.0990205 Force max component initial, final = 1.02498 0.065184 Final line search alpha, max atom move = 1.17044e-06 7.62939e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022625 | 0.022625 | 0.022625 | 0.0 | 65.54 Neigh | 0.0080845 | 0.0080845 | 0.0080845 | 0.0 | 23.42 Comm | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002381 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 14096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14096 -410.27678 -410.27678 324.71269 -54.091167 38.822712 989.40654 -410.27678 0 14100 -410.27742 -410.27742 -400.45723 -772.20805 -743.37281 314.20917 -410.27742 0 14114 -410.28216 -410.28216 131.52395 54.308999 76.272928 263.98992 -410.28216 0 Loop time of 0.0471718 on 1 procs for 18 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.276780167 -410.28215934 -410.28215934 Force two-norm initial, final = 0.897223 0.270815 Force max component initial, final = 0.848553 0.226367 Final line search alpha, max atom move = 1.68518e-07 3.8147e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032746 | 0.032746 | 0.032746 | 0.0 | 69.42 Neigh | 0.0086811 | 0.0086811 | 0.0086811 | 0.0 | 18.40 Comm | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 3.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003916 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 14114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14114 -410.19405 -410.19405 395.72138 -139.51806 93.287734 1233.3945 -410.19405 0 14137 -410.20005 -410.20005 -56.017388 -47.788103 -56.091322 -64.172738 -410.20005 0 Loop time of 0.047951 on 1 procs for 23 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.194053671 -410.200049535 -410.200049535 Force two-norm initial, final = 1.12234 0.115167 Force max component initial, final = 1.05799 0.0550333 Final line search alpha, max atom move = 1.02422e-06 5.6366e-08 Iterations, force evaluations = 23 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032229 | 0.032229 | 0.032229 | 0.0 | 67.21 Neigh | 0.010487 | 0.010487 | 0.010487 | 0.0 | 21.87 Comm | 0.001826 | 0.001826 | 0.001826 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003369 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 14137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14137 -410.11183 -410.11183 208.89548 -268.65794 -29.750735 925.09512 -410.11183 0 14152 -410.11694 -410.11694 -108.81088 -69.97647 -145.49029 -110.96587 -410.11694 0 Loop time of 0.0368059 on 1 procs for 15 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.111829629 -410.116938477 -410.116938477 Force two-norm initial, final = 0.869779 0.201577 Force max component initial, final = 0.793844 0.12488 Final line search alpha, max atom move = 2.99971e-07 3.74604e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027808 | 0.027808 | 0.027808 | 0.0 | 75.55 Neigh | 0.0046721 | 0.0046721 | 0.0046721 | 0.0 | 12.69 Comm | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.11 Other | | 0.002982 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 14152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14152 -410.09561 -410.09561 -33.67303 -37.310255 -213.65479 149.94595 -410.09561 0 14155 -410.09566 -410.09566 52.068681 78.795819 90.119885 -12.709662 -410.09566 0 Loop time of 0.018925 on 1 procs for 3 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.095609473 -410.095663147 -410.095663147 Force two-norm initial, final = 0.278017 0.189162 Force max component initial, final = 0.183396 0.0773662 Final line search alpha, max atom move = 2.46535e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01592 | 0.01592 | 0.01592 | 0.0 | 84.12 Neigh | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 4.81 Comm | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001484 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 14155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14155 -410.00894 -410.00894 380.75046 -70.424836 144.68474 1067.9915 -410.00894 0 14200 -410.02792 -410.02792 -727.44903 -687.99031 -559.39025 -934.96652 -410.02792 0 14203 -410.02832 -410.02832 101.98029 67.8953 110.41363 127.63192 -410.02832 0 Loop time of 0.0766242 on 1 procs for 48 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 = -410.008937592 -410.028322214 -410.028322214 Force two-norm initial, final = 1.0251 0.210721 Force max component initial, final = 0.916682 0.109542 Final line search alpha, max atom move = 1.42884e-07 1.56518e-08 Iterations, force evaluations = 48 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052605 | 0.052605 | 0.052605 | 0.0 | 68.65 Neigh | 0.01456 | 0.01456 | 0.01456 | 0.0 | 19.00 Comm | 0.0027969 | 0.0027969 | 0.0027969 | 0.0 | 3.65 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.05 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.08 Other | | 0.006561 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14203 -409.96407 -409.96407 436.12911 47.549463 165.13897 1095.6989 -409.96407 0 14250 -409.97203 -409.97203 65.890219 -25.867898 132.06468 91.473874 -409.97203 0 Loop time of 0.083358 on 1 procs for 47 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.964071229 -409.972025062 -409.972025062 Force two-norm initial, final = 0.981535 0.149828 Force max component initial, final = 0.940797 0.113444 Final line search alpha, max atom move = 3.3698e-07 3.82283e-08 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04996 | 0.04996 | 0.04996 | 0.0 | 59.93 Neigh | 0.024406 | 0.024406 | 0.024406 | 0.0 | 29.28 Comm | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.06 Other | | 0.00546 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14250 -409.92394 -409.92394 351.62377 -33.390992 175.08307 913.17923 -409.92394 0 14290 -409.92787 -409.92787 16.473181 35.583089 34.429759 -20.593305 -409.92787 0 Loop time of 0.071944 on 1 procs for 40 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.923937894 -409.927865497 -409.927865497 Force two-norm initial, final = 0.82806 0.0565655 Force max component initial, final = 0.784357 0.0305776 Final line search alpha, max atom move = 2.26408e-06 6.92301e-08 Iterations, force evaluations = 40 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045928 | 0.045928 | 0.045928 | 0.0 | 63.84 Neigh | 0.018131 | 0.018131 | 0.018131 | 0.0 | 25.20 Comm | 0.0028346 | 0.0028346 | 0.0028346 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.07 Other | | 0.004999 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 40 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 : 14290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14290 -409.89385 -409.89385 220.21674 -12.36511 63.479378 609.53594 -409.89385 0 14300 -409.89512 -409.89512 -79.066987 -169.07296 -167.65778 99.529779 -409.89512 0 14325 -409.89719 -409.89719 61.937089 64.77972 88.916564 32.114984 -409.89719 0 Loop time of 0.06688 on 1 procs for 35 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.893851834 -409.897194948 -409.897194948 Force two-norm initial, final = 0.549889 0.104654 Force max component initial, final = 0.523717 0.0764137 Final line search alpha, max atom move = 1.0186e-06 7.78349e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0411 | 0.0411 | 0.0411 | 0.0 | 61.45 Neigh | 0.018744 | 0.018744 | 0.018744 | 0.0 | 28.03 Comm | 0.0026722 | 0.0026722 | 0.0026722 | 0.0 | 4.00 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.06 Other | | 0.004301 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 40 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 : 14325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14325 -409.87505 -409.87505 182.32254 -19.002509 104.25755 461.71259 -409.87505 0 14333 -409.87563 -409.87563 103.40087 93.997436 73.614469 142.59071 -409.87563 0 Loop time of 0.0323892 on 1 procs for 8 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.875045683 -409.875634849 -409.875634849 Force two-norm initial, final = 0.421029 0.166889 Force max component initial, final = 0.396775 0.122527 Final line search alpha, max atom move = 3.11335e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023389 | 0.023389 | 0.023389 | 0.0 | 72.21 Neigh | 0.0052614 | 0.0052614 | 0.0052614 | 0.0 | 16.24 Comm | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002543 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 14333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14333 -409.86203 -409.86203 163.7682 7.6069258 78.243019 405.45464 -409.86203 0 14335 -409.86204 -409.86204 48.649606 -69.252699 -12.626113 227.82763 -409.86204 0 Loop time of 0.018528 on 1 procs for 2 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.862030282 -409.862038762 -409.862038762 Force two-norm initial, final = 0.363029 0.218578 Force max component initial, final = 0.348459 0.195804 Final line search alpha, max atom move = 1.94822e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014931 | 0.014931 | 0.014931 | 0.0 | 80.59 Neigh | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 8.06 Comm | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.00149 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 14335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14335 -409.85539 -409.85539 72.019477 -122.28662 -15.661269 354.00632 -409.85539 0 14348 -409.85643 -409.85643 109.77176 180.41548 41.310687 107.58912 -409.85643 0 Loop time of 0.0429029 on 1 procs for 13 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.855385648 -409.856431551 -409.856431551 Force two-norm initial, final = 0.337513 0.190844 Force max component initial, final = 0.304269 0.155095 Final line search alpha, max atom move = 2.03207e-07 3.15164e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031078 | 0.031078 | 0.031078 | 0.0 | 72.44 Neigh | 0.0067558 | 0.0067558 | 0.0067558 | 0.0 | 15.75 Comm | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.003551 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14348 -409.85612 -409.85612 109.75034 182.40105 34.527814 112.32216 -409.85612 0 14349 -409.85612 -409.85612 109.75034 182.40105 34.527814 112.32216 -409.85612 0 Loop time of 0.0200689 on 1 procs for 1 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 = -409.856122394 -409.856122394 -409.856122394 Force two-norm initial, final = 0.193542 0.193542 Force max component initial, final = 0.156772 0.156772 Final line search alpha, max atom move = 2.43327e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017631 | 0.017631 | 0.017631 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.00182 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14349 -409.8617 -409.8617 92.265644 243.81282 24.23034 8.7537773 -409.8617 0 14350 -409.8617 -409.8617 92.265644 243.81282 24.23034 8.7537773 -409.8617 0 Loop time of 0.0220129 on 1 procs for 1 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.861697076 -409.861697076 -409.861697076 Force two-norm initial, final = 0.215449 0.215449 Force max component initial, final = 0.209555 0.209555 Final line search alpha, max atom move = 1.82038e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018886 | 0.018886 | 0.018886 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 4.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.002114 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14350 -409.87345 -409.87345 45.759535 343.84615 8.7389676 -215.30652 -409.87345 0 14357 -409.87379 -409.87379 -0.25063065 -24.1956 21.099777 2.3439312 -409.87379 0 Loop time of 0.021343 on 1 procs for 7 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.873451549 -409.87378819 -409.87378819 Force two-norm initial, final = 0.354512 0.0497032 Force max component initial, final = 0.295533 0.020791 Final line search alpha, max atom move = 3.66956e-06 7.62939e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016819 | 0.016819 | 0.016819 | 0.0 | 78.81 Neigh | 0.0022902 | 0.0022902 | 0.0022902 | 0.0 | 10.73 Comm | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001523 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 14357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14357 -409.8928 -409.8928 -98.025871 79.282844 -4.6553003 -368.70516 -409.8928 0 14388 -409.89389 -409.89389 49.532791 32.634791 63.535544 52.428039 -409.89389 0 Loop time of 0.0631101 on 1 procs for 31 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.89280494 -409.893885902 -409.893885902 Force two-norm initial, final = 0.332611 0.129367 Force max component initial, final = 0.316903 0.0546019 Final line search alpha, max atom move = 6.98638e-07 3.8147e-08 Iterations, force evaluations = 31 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047724 | 0.047724 | 0.047724 | 0.0 | 75.62 Neigh | 0.0082986 | 0.0082986 | 0.0082986 | 0.0 | 13.15 Comm | 0.0020745 | 0.0020745 | 0.0020745 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004962 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 14388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14388 -409.92218 -409.92218 -122.44102 101.53108 24.755222 -493.60937 -409.92218 0 14400 -409.92267 -409.92267 16.549121 24.115187 10.336451 15.195726 -409.92267 0 14406 -409.92271 -409.92271 46.309924 58.290227 40.364961 40.274584 -409.92271 0 Loop time of 0.044724 on 1 procs for 18 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.922178217 -409.92271438 -409.92271438 Force two-norm initial, final = 0.440796 0.0718562 Force max component initial, final = 0.42419 0.0500809 Final line search alpha, max atom move = 1.52341e-06 7.62939e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033228 | 0.033228 | 0.033228 | 0.0 | 74.30 Neigh | 0.0065722 | 0.0065722 | 0.0065722 | 0.0 | 14.70 Comm | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 3.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003397 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14406 -409.95971 -409.95971 -197.4025 72.287675 -11.485464 -653.0097 -409.95971 0 14426 -409.96179 -409.96179 30.831954 45.47476 0.038796768 46.982304 -409.96179 0 Loop time of 0.0435841 on 1 procs for 20 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.959712918 -409.961789826 -409.961789826 Force two-norm initial, final = 0.589956 0.0691326 Force max component initial, final = 0.561094 0.0403739 Final line search alpha, max atom move = 1.84895e-06 7.46492e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032422 | 0.032422 | 0.032422 | 0.0 | 74.39 Neigh | 0.0061579 | 0.0061579 | 0.0061579 | 0.0 | 14.13 Comm | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003517 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 14426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14426 -410.00993 -410.00993 -276.62234 25.180386 -63.729777 -791.31762 -410.00993 0 14443 -410.01375 -410.01375 63.547706 47.159894 68.411286 75.071937 -410.01375 0 Loop time of 0.0407491 on 1 procs for 17 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.009934889 -410.013749409 -410.013749409 Force two-norm initial, final = 0.712406 0.119064 Force max component initial, final = 0.679769 0.0644951 Final line search alpha, max atom move = 5.37817e-07 3.46866e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027103 | 0.027103 | 0.027103 | 0.0 | 66.51 Neigh | 0.0092242 | 0.0092242 | 0.0092242 | 0.0 | 22.64 Comm | 0.001564 | 0.001564 | 0.001564 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.002829 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 14443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14443 -410.07375 -410.07375 -269.90784 66.940167 -5.6534978 -871.01019 -410.07375 0 14456 -410.07806 -410.07806 81.009022 30.30257 140.86519 71.859306 -410.07806 0 Loop time of 0.038991 on 1 procs for 13 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.073747612 -410.078062784 -410.078062784 Force two-norm initial, final = 0.794108 0.163632 Force max component initial, final = 0.747966 0.120927 Final line search alpha, max atom move = 3.11143e-07 3.76258e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027767 | 0.027767 | 0.027767 | 0.0 | 71.21 Neigh | 0.006856 | 0.006856 | 0.006856 | 0.0 | 17.58 Comm | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002932 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14456 -410.14588 -410.14588 -239.54733 132.21283 65.674139 -916.52895 -410.14588 0 14500 -410.15514 -410.15514 -17.585932 -23.858646 -33.551362 4.6522115 -410.15514 0 14503 -410.15515 -410.15515 -3.2916528 29.923363 -52.547177 12.748856 -410.15515 0 Loop time of 0.08564 on 1 procs for 47 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.145884227 -410.155153457 -410.155153457 Force two-norm initial, final = 0.836732 0.0627794 Force max component initial, final = 0.786771 0.0450901 Final line search alpha, max atom move = 1.7084e-06 7.70321e-08 Iterations, force evaluations = 47 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057402 | 0.057402 | 0.057402 | 0.0 | 67.03 Neigh | 0.018752 | 0.018752 | 0.018752 | 0.0 | 21.90 Comm | 0.0032461 | 0.0032461 | 0.0032461 | 0.0 | 3.79 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.00615 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 43 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 : 14503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14503 -410.22811 -410.22811 -321.0715 162.02068 -116.83139 -1008.4038 -410.22811 0 14521 -410.23288 -410.23288 47.375187 77.139139 136.29721 -71.310788 -410.23288 0 Loop time of 0.0516551 on 1 procs for 18 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.228107391 -410.232877489 -410.232877489 Force two-norm initial, final = 0.923568 0.168856 Force max component initial, final = 0.865371 0.116939 Final line search alpha, max atom move = 3.26213e-07 3.8147e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033901 | 0.033901 | 0.033901 | 0.0 | 65.63 Neigh | 0.012176 | 0.012176 | 0.012176 | 0.0 | 23.57 Comm | 0.001967 | 0.001967 | 0.001967 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003567 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14521 -410.30134 -410.30134 -284.92185 122.14433 88.444474 -1065.3544 -410.30134 0 14530 -410.30679 -410.30679 62.843984 188.03525 -4.5344799 5.03118 -410.30679 0 Loop time of 0.0291901 on 1 procs for 9 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.301339867 -410.306790225 -410.306790225 Force two-norm initial, final = 0.975242 0.228024 Force max component initial, final = 0.91393 0.161236 Final line search alpha, max atom move = 1.38949e-07 2.24035e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02222 | 0.02222 | 0.02222 | 0.0 | 76.12 Neigh | 0.0038469 | 0.0038469 | 0.0038469 | 0.0 | 13.18 Comm | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002157 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14530 -410.36785 -410.36785 -300.39312 82.358871 -36.567214 -946.97101 -410.36785 0 14568 -410.38484 -410.38484 10.098507 138.32801 -54.671797 -53.360695 -410.38484 0 Loop time of 0.0682421 on 1 procs for 38 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.367848264 -410.384835109 -410.384835109 Force two-norm initial, final = 0.865415 0.153877 Force max component initial, final = 0.812109 0.118558 Final line search alpha, max atom move = 4.87864e-07 5.78402e-08 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048221 | 0.048221 | 0.048221 | 0.0 | 70.66 Neigh | 0.012146 | 0.012146 | 0.012146 | 0.0 | 17.80 Comm | 0.0026619 | 0.0026619 | 0.0026619 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.09 Other | | 0.00515 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 14568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14568 -410.44109 -410.44109 -390.73668 -132.07131 -52.814416 -987.3243 -410.44109 0 14575 -410.44399 -410.44399 326.11724 495.23015 329.47436 153.64721 -410.44399 0 Loop time of 0.0286379 on 1 procs for 7 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.441090275 -410.443987008 -410.443987008 Force two-norm initial, final = 0.885704 0.538203 Force max component initial, final = 0.846395 0.424354 Final line search alpha, max atom move = 3.86927e-08 1.64194e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021853 | 0.021853 | 0.021853 | 0.0 | 76.31 Neigh | 0.003758 | 0.003758 | 0.003758 | 0.0 | 13.12 Comm | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002111 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 14575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14575 -410.483 -410.483 -47.864754 104.72065 362.45557 -610.77048 -410.483 0 14585 -410.48794 -410.48794 180.23536 186.16604 177.69044 176.84958 -410.48794 0 Loop time of 0.0269361 on 1 procs for 10 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4829977 -410.487940125 -410.487940125 Force two-norm initial, final = 0.664345 0.316699 Force max component initial, final = 0.523304 0.159461 Final line search alpha, max atom move = 7.84068e-08 1.25029e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021886 | 0.021886 | 0.021886 | 0.0 | 81.25 Neigh | 0.0019956 | 0.0019956 | 0.0019956 | 0.0 | 7.41 Comm | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.002184 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14585 -410.51032 -410.51032 -118.70289 -250.05158 272.85563 -378.91271 -410.51032 0 14600 -410.51908 -410.51908 221.90146 490.5 -146.21297 321.41736 -410.51908 0 14631 -410.5286 -410.5286 99.851868 72.985477 129.37407 97.196052 -410.5286 0 Loop time of 0.0719311 on 1 procs for 46 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.510315507 -410.528597879 -410.528597879 Force two-norm initial, final = 0.484493 0.186323 Force max component initial, final = 0.324582 0.110765 Final line search alpha, max atom move = 3.44395e-07 3.8147e-08 Iterations, force evaluations = 46 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051249 | 0.051249 | 0.051249 | 0.0 | 71.25 Neigh | 0.012803 | 0.012803 | 0.012803 | 0.0 | 17.80 Comm | 0.0025916 | 0.0025916 | 0.0025916 | 0.0 | 3.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.09 Other | | 0.005207 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 14631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14631 -410.53286 -410.53286 -81.416876 -346.55539 303.23355 -200.92879 -410.53286 0 14665 -410.53532 -410.53532 13.03354 0.96681976 -18.332376 56.466176 -410.53532 0 Loop time of 0.0711091 on 1 procs for 34 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.53285775 -410.535321079 -410.535321079 Force two-norm initial, final = 0.444583 0.0793031 Force max component initial, final = 0.296778 0.0483595 Final line search alpha, max atom move = 1.18255e-06 5.71877e-08 Iterations, force evaluations = 34 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050334 | 0.050334 | 0.050334 | 0.0 | 70.78 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 17.68 Comm | 0.0025821 | 0.0025821 | 0.0025821 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.08 Other | | 0.005563 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 14665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14665 -410.51956 -410.51956 -14.354259 -328.8932 205.68789 80.142532 -410.51956 0 14667 -410.51964 -410.51964 37.65213 43.715548 55.894856 13.345987 -410.51964 0 Loop time of 0.013844 on 1 procs for 2 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.519555535 -410.519635231 -410.519635231 Force two-norm initial, final = 0.346131 0.0921441 Force max component initial, final = 0.28163 0.0478528 Final line search alpha, max atom move = 1.37804e-06 6.5943e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012283 | 0.012283 | 0.012283 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.001163 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 14667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14667 -410.48926 -410.48926 162.3863 -156.46319 308.88601 334.73609 -410.48926 0 14678 -410.49008 -410.49008 43.425057 67.666708 18.176703 44.43176 -410.49008 0 Loop time of 0.031081 on 1 procs for 11 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.489263706 -410.490080649 -410.490080649 Force two-norm initial, final = 0.434531 0.0969413 Force max component initial, final = 0.286623 0.0579597 Final line search alpha, max atom move = 1.31633e-06 7.62939e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02325 | 0.02325 | 0.02325 | 0.0 | 74.80 Neigh | 0.0043271 | 0.0043271 | 0.0043271 | 0.0 | 13.92 Comm | 0.001087 | 0.001087 | 0.001087 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.00239 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 14678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14678 -410.45263 -410.45263 296.87756 6.5958498 279.45765 604.57917 -410.45263 0 14690 -410.45399 -410.45399 61.037816 97.669588 73.654408 11.789451 -410.45399 0 Loop time of 0.0389891 on 1 procs for 12 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.452630443 -410.453992706 -410.453992706 Force two-norm initial, final = 0.589282 0.138178 Force max component initial, final = 0.51773 0.0836683 Final line search alpha, max atom move = 3.27055e-07 2.73641e-08 Iterations, force evaluations = 12 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028461 | 0.028461 | 0.028461 | 0.0 | 73.00 Neigh | 0.0063746 | 0.0063746 | 0.0063746 | 0.0 | 16.35 Comm | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.002735 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 14690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14690 -410.4159 -410.4159 395.32702 132.23057 327.09236 726.65813 -410.4159 0 14700 -410.41814 -410.41814 -545.97387 -698.31347 -773.93681 -165.67134 -410.41814 0 14703 -410.41856 -410.41856 50.217811 61.623663 41.336088 47.693683 -410.41856 0 Loop time of 0.034266 on 1 procs for 13 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.415898732 -410.418558059 -410.418558059 Force two-norm initial, final = 0.710077 0.0984281 Force max component initial, final = 0.622393 0.0528004 Final line search alpha, max atom move = 6.79446e-07 3.5875e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023038 | 0.023038 | 0.023038 | 0.0 | 67.23 Neigh | 0.007638 | 0.007638 | 0.007638 | 0.0 | 22.29 Comm | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002259 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 20 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 : 14703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14703 -410.38326 -410.38326 418.58492 141.08116 279.22821 835.44538 -410.38326 0 14721 -410.38683 -410.38683 67.678679 114.40054 107.78059 -19.145088 -410.38683 0 Loop time of 0.0509858 on 1 procs for 18 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.383255806 -410.386834693 -410.386834693 Force two-norm initial, final = 0.793527 0.16089 Force max component initial, final = 0.715768 0.0980488 Final line search alpha, max atom move = 4.16435e-07 4.0831e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032167 | 0.032167 | 0.032167 | 0.0 | 63.09 Neigh | 0.012801 | 0.012801 | 0.012801 | 0.0 | 25.11 Comm | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003992 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 28 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 : 14721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14721 -410.3577 -410.3577 421.2902 207.52003 312.25583 744.09474 -410.3577 0 14738 -410.36069 -410.36069 76.977024 115.91853 103.09624 11.916305 -410.36069 0 Loop time of 0.0468612 on 1 procs for 17 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.357698558 -410.360685359 -410.360685359 Force two-norm initial, final = 0.734122 0.150945 Force max component initial, final = 0.637689 0.0993742 Final line search alpha, max atom move = 3.83872e-07 3.8147e-08 Iterations, force evaluations = 17 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033603 | 0.033603 | 0.033603 | 0.0 | 71.71 Neigh | 0.0079319 | 0.0079319 | 0.0079319 | 0.0 | 16.93 Comm | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003588 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 14738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14738 -410.33831 -410.33831 381.58316 202.63258 264.81372 677.30319 -410.33831 0 14739 -410.33831 -410.33831 381.58316 202.63258 264.81372 677.30319 -410.33831 0 Loop time of 0.0164468 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.338312694 -410.338312694 -410.338312694 Force two-norm initial, final = 0.673733 0.673733 Force max component initial, final = 0.58061 0.58061 Final line search alpha, max atom move = 1.64254e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013857 | 0.013857 | 0.013857 | 0.0 | 84.26 Neigh | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 4.43 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001352 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14739 -410.32271 -410.32271 616.81597 264.47277 380.98759 1204.9876 -410.32271 0 14762 -410.32993 -410.32993 61.993593 -112.22526 -4.3200441 302.52609 -410.32993 0 Loop time of 0.0510402 on 1 procs for 23 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.322707981 -410.329928186 -410.329928186 Force two-norm initial, final = 1.1434 0.284913 Force max component initial, final = 1.03296 0.25936 Final line search alpha, max atom move = 7.31437e-08 1.89705e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032154 | 0.032154 | 0.032154 | 0.0 | 63.00 Neigh | 0.013288 | 0.013288 | 0.013288 | 0.0 | 26.03 Comm | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003461 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14762 -410.32617 -410.32617 193.41504 -62.639756 47.000507 595.88436 -410.32617 0 14765 -410.32624 -410.32624 74.341358 60.173956 76.469968 86.38015 -410.32624 0 Loop time of 0.0189049 on 1 procs for 3 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.326171794 -410.326238425 -410.326238425 Force two-norm initial, final = 0.524356 0.146893 Force max component initial, final = 0.511042 0.0740668 Final line search alpha, max atom move = 3.4681e-07 2.56871e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014678 | 0.014678 | 0.014678 | 0.0 | 77.64 Neigh | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 11.75 Comm | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001363 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 14765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14765 -410.33199 -410.33199 102.76992 78.290224 67.525049 162.49449 -410.33199 0 14766 -410.33199 -410.33199 102.76992 78.290224 67.525049 162.49449 -410.33199 0 Loop time of 0.013938 on 1 procs for 1 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.33198875 -410.33198875 -410.33198875 Force two-norm initial, final = 0.190161 0.190161 Force max component initial, final = 0.139371 0.139371 Final line search alpha, max atom move = 2.73708e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011577 | 0.011577 | 0.011577 | 0.0 | 83.06 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 5.48 Comm | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001144 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14766 -410.34627 -410.34627 28.360417 60.829148 1.0086443 23.243459 -410.34627 0 14767 -410.34627 -410.34627 28.360417 60.829148 1.0086443 23.243459 -410.34627 0 Loop time of 0.0168688 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.346267174 -410.346267174 -410.346267174 Force two-norm initial, final = 0.101637 0.101637 Force max component initial, final = 0.0521731 0.0521731 Final line search alpha, max atom move = 7.31162e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014768 | 0.014768 | 0.014768 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001611 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14767 -410.36643 -410.36643 -130.79429 9.3127997 -110.27662 -291.41906 -410.36643 0 14769 -410.36651 -410.36651 99.841656 156.86274 100.39079 42.271437 -410.36651 0 Loop time of 0.0206099 on 1 procs for 2 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.366427168 -410.366509392 -410.366509392 Force two-norm initial, final = 0.306083 0.22097 Force max component initial, final = 0.24995 0.134518 Final line search alpha, max atom move = 1.38042e-07 1.85691e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017289 | 0.017289 | 0.017289 | 0.0 | 83.89 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 3.57 Comm | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001942 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 14769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14769 -410.38979 -410.38979 -112.48493 89.44581 -41.84591 -385.05468 -410.38979 0 14786 -410.39304 -410.39304 35.584193 41.706248 31.730362 33.315969 -410.39304 0 Loop time of 0.043963 on 1 procs for 17 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.389788748 -410.393040655 -410.393040655 Force two-norm initial, final = 0.433871 0.0810624 Force max component initial, final = 0.330205 0.0357589 Final line search alpha, max atom move = 1.63619e-06 5.85083e-08 Iterations, force evaluations = 17 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032706 | 0.032706 | 0.032706 | 0.0 | 74.39 Neigh | 0.0060713 | 0.0060713 | 0.0060713 | 0.0 | 13.81 Comm | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.003515 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14786 -410.42042 -410.42042 -203.83769 -18.367373 -139.73307 -453.41264 -410.42042 0 14794 -410.42188 -410.42188 92.330637 40.449692 233.689 2.8532205 -410.42188 0 Loop time of 0.0270009 on 1 procs for 8 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.420417339 -410.42187776 -410.42187776 Force two-norm initial, final = 0.4468 0.212432 Force max component initial, final = 0.388773 0.200356 Final line search alpha, max atom move = 1.90396e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020529 | 0.020529 | 0.020529 | 0.0 | 76.03 Neigh | 0.003387 | 0.003387 | 0.003387 | 0.0 | 12.54 Comm | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.00215 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14794 -410.45167 -410.45167 -148.74907 -2.3193179 43.811747 -487.73964 -410.45167 0 14798 -410.45178 -410.45178 69.254029 93.255851 110.60365 3.9025866 -410.45178 0 Loop time of 0.020776 on 1 procs for 4 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451666589 -410.451779432 -410.451779432 Force two-norm initial, final = 0.450843 0.204899 Force max component initial, final = 0.418111 0.0947944 Final line search alpha, max atom move = 2.01209e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017176 | 0.017176 | 0.017176 | 0.0 | 82.67 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 5.60 Comm | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.31 Other | | 0.001735 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14798 -410.48067 -410.48067 -141.35717 87.58468 -86.056817 -425.59938 -410.48067 0 14800 -410.48088 -410.48088 -231.90651 -481.63861 -321.26424 107.18333 -410.48088 0 14809 -410.48561 -410.48561 62.860318 46.782665 81.312827 60.485462 -410.48561 0 Loop time of 0.0292461 on 1 procs for 11 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.480674246 -410.485609778 -410.485609778 Force two-norm initial, final = 0.472959 0.116447 Force max component initial, final = 0.364783 0.0696856 Final line search alpha, max atom move = 4.87211e-07 3.39516e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023462 | 0.023462 | 0.023462 | 0.0 | 80.22 Neigh | 0.0022576 | 0.0022576 | 0.0022576 | 0.0 | 7.72 Comm | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 3.27 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.05 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.00253 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19090 ave 19090 max 19090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19090 Ave neighs/atom = 164.569 Neighbor list builds = 6 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 : 14809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14809 -410.51348 -410.51348 -81.720838 147.12442 -126.59534 -265.69159 -410.51348 0 14811 -410.51357 -410.51357 119.35609 167.99392 85.87897 104.19538 -410.51357 0 Loop time of 0.0157821 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51348124 -410.513565748 -410.513565748 Force two-norm initial, final = 0.309884 0.224347 Force max component initial, final = 0.227689 0.143932 Final line search alpha, max atom move = 1.88969e-07 2.71987e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013306 | 0.013306 | 0.013306 | 0.0 | 84.31 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 4.76 Comm | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001238 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14811 -410.53146 -410.53146 78.742951 378.29644 -102.36423 -39.703358 -410.53146 0 14819 -410.53261 -410.53261 10.939541 3.3127063 78.970144 -49.464228 -410.53261 0 Loop time of 0.0238512 on 1 procs for 8 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.531464367 -410.532605325 -410.532605325 Force two-norm initial, final = 0.374502 0.102063 Force max component initial, final = 0.32414 0.0676824 Final line search alpha, max atom move = 6.35381e-07 4.30041e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020805 | 0.020805 | 0.020805 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002274 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 14819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14819 -410.53464 -410.53464 96.693368 328.60692 -74.530169 36.003351 -410.53464 0 14820 -410.53464 -410.53464 96.693368 328.60692 -74.530169 36.003351 -410.53464 0 Loop time of 0.021981 on 1 procs for 1 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.534637559 -410.534637559 -410.534637559 Force two-norm initial, final = 0.296566 0.296566 Force max component initial, final = 0.281577 0.281577 Final line search alpha, max atom move = 1.35476e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019125 | 0.019125 | 0.019125 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002201 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 14820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14820 -410.5156 -410.5156 303.71437 712.29921 -176.48255 375.32645 -410.5156 0 14821 -410.5156 -410.5156 303.71437 712.29921 -176.48255 375.32645 -410.5156 0 Loop time of 0.0170469 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.515599903 -410.515599903 -410.515599903 Force two-norm initial, final = 0.71751 0.71751 Force max component initial, final = 0.610355 0.610355 Final line search alpha, max atom move = 1.56249e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015123 | 0.015123 | 0.015123 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001437 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14821 -410.47275 -410.47275 600.79426 1075.671 -233.6493 960.36103 -410.47275 0 14843 -410.47643 -410.47643 17.456104 -1.0784277 17.02189 36.424849 -410.47643 0 Loop time of 0.0472441 on 1 procs for 22 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.472754362 -410.47643265 -410.47643265 Force two-norm initial, final = 1.28628 0.0467058 Force max component initial, final = 0.921722 0.0312145 Final line search alpha, max atom move = 5.03678e-06 1.57221e-07 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030903 | 0.030903 | 0.030903 | 0.0 | 65.41 Neigh | 0.011228 | 0.011228 | 0.011228 | 0.0 | 23.77 Comm | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.00324 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 14843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14843 -410.41492 -410.41492 350.77785 249.63586 -4.0673854 806.76507 -410.41492 0 14852 -410.4175 -410.4175 100.0649 160.54136 30.83591 108.81743 -410.4175 0 Loop time of 0.0268531 on 1 procs for 9 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.414922743 -410.417497236 -410.417497236 Force two-norm initial, final = 0.766869 0.188142 Force max component initial, final = 0.691583 0.137654 Final line search alpha, max atom move = 2.92463e-07 4.02586e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019704 | 0.019704 | 0.019704 | 0.0 | 73.38 Neigh | 0.0038998 | 0.0038998 | 0.0038998 | 0.0 | 14.52 Comm | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.00222 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 14852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14852 -410.33913 -410.33913 433.37862 248.49516 29.151436 1022.4893 -410.33913 0 14877 -410.34552 -410.34552 75.462642 23.738552 161.25171 41.397662 -410.34552 0 Loop time of 0.041909 on 1 procs for 25 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.339127606 -410.345517846 -410.345517846 Force two-norm initial, final = 0.953129 0.175102 Force max component initial, final = 0.876671 0.138317 Final line search alpha, max atom move = 2.75794e-07 3.8147e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03012 | 0.03012 | 0.03012 | 0.0 | 71.87 Neigh | 0.0069013 | 0.0069013 | 0.0069013 | 0.0 | 16.47 Comm | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.00329 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 19 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 : 14877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14877 -410.2566 -410.2566 388.42246 -56.871005 175.32461 1046.8138 -410.2566 0 14895 -410.26487 -410.26487 103.74135 177.88224 38.963597 94.378221 -410.26487 0 Loop time of 0.0398259 on 1 procs for 18 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 = -410.256603099 -410.264873369 -410.264873369 Force two-norm initial, final = 0.986973 0.191273 Force max component initial, final = 0.897766 0.152643 Final line search alpha, max atom move = 2.49701e-07 3.81152e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029171 | 0.029171 | 0.029171 | 0.0 | 73.25 Neigh | 0.0059252 | 0.0059252 | 0.0059252 | 0.0 | 14.88 Comm | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.003228 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 14895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14895 -410.17433 -410.17433 396.98749 -13.689448 74.029791 1130.6221 -410.17433 0 14900 -410.17676 -410.17676 -749.02489 -1419.7911 -1520.828 693.54451 -410.17676 0 14906 -410.17808 -410.17808 60.497497 29.957121 35.339999 116.19537 -410.17808 0 Loop time of 0.0319591 on 1 procs for 11 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.174327376 -410.178079113 -410.178079113 Force two-norm initial, final = 1.01325 0.154786 Force max component initial, final = 0.96988 0.0996555 Final line search alpha, max atom move = 3.82788e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023095 | 0.023095 | 0.023095 | 0.0 | 72.26 Neigh | 0.0051532 | 0.0051532 | 0.0051532 | 0.0 | 16.12 Comm | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 3.58 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002517 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 14906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14906 -410.08651 -410.08651 358.36988 -187.83835 82.610427 1180.3376 -410.08651 0 14929 -410.09527 -410.09527 130.90049 73.515816 144.54032 174.64534 -410.09527 0 Loop time of 0.062119 on 1 procs for 23 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.086505249 -410.095271376 -410.095271376 Force two-norm initial, final = 1.07255 0.229188 Force max component initial, final = 1.01283 0.149819 Final line search alpha, max atom move = 1.50934e-07 2.26128e-08 Iterations, force evaluations = 23 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042514 | 0.042514 | 0.042514 | 0.0 | 68.44 Neigh | 0.011255 | 0.011255 | 0.011255 | 0.0 | 18.12 Comm | 0.0033927 | 0.0033927 | 0.0033927 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.07 Other | | 0.004914 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 14929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14929 -410.07747 -410.07747 190.94537 102.56943 90.98147 379.28521 -410.07747 0 14930 -410.07747 -410.07747 190.94537 102.56943 90.98147 379.28521 -410.07747 0 Loop time of 0.015413 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.077469433 -410.077469433 -410.077469433 Force two-norm initial, final = 0.363166 0.363166 Force max component initial, final = 0.32554 0.32554 Final line search alpha, max atom move = 5.85903e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012942 | 0.012942 | 0.012942 | 0.0 | 83.97 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 4.95 Comm | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001225 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 14930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14930 -409.993 -409.993 545.23668 -22.618418 161.38184 1496.9466 -409.993 0 15000 -410.01326 -410.01326 34.365422 69.356987 21.084319 12.65496 -410.01326 0 Loop time of 0.112537 on 1 procs for 70 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.99300441 -410.013259005 -410.013259005 Force two-norm initial, final = 1.33971 0.119651 Force max component initial, final = 1.28483 0.0595724 Final line search alpha, max atom move = 6.40346e-07 3.8147e-08 Iterations, force evaluations = 70 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072231 | 0.072231 | 0.072231 | 0.0 | 64.18 Neigh | 0.028061 | 0.028061 | 0.028061 | 0.0 | 24.94 Comm | 0.0044384 | 0.0044384 | 0.0044384 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.07 Other | | 0.007732 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 15000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15000 -409.95186 -409.95186 383.58039 65.985521 79.299711 1005.4559 -409.95186 0 15031 -409.95606 -409.95606 8.6988066 55.849776 -27.195715 -2.5576416 -409.95606 0 Loop time of 0.0587599 on 1 procs for 31 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.951860208 -409.95605529 -409.95605529 Force two-norm initial, final = 0.894159 0.0699339 Force max component initial, final = 0.863426 0.0479823 Final line search alpha, max atom move = 1.68902e-06 8.10429e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03957 | 0.03957 | 0.03957 | 0.0 | 67.34 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 21.35 Comm | 0.0023036 | 0.0023036 | 0.0023036 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.004292 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15031 -409.90959 -409.90959 295.16825 49.17893 8.8141208 827.5117 -409.90959 0 15064 -409.91434 -409.91434 72.880184 99.335544 26.340579 92.96443 -409.91434 0 Loop time of 0.064254 on 1 procs for 33 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.909585293 -409.914337754 -409.914337754 Force two-norm initial, final = 0.745213 0.145564 Force max component initial, final = 0.710867 0.0853601 Final line search alpha, max atom move = 3.83421e-07 3.27289e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040562 | 0.040562 | 0.040562 | 0.0 | 63.13 Neigh | 0.016705 | 0.016705 | 0.016705 | 0.0 | 26.00 Comm | 0.0026004 | 0.0026004 | 0.0026004 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.004338 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15064 -409.88356 -409.88356 254.16138 37.032252 38.886885 686.56501 -409.88356 0 15098 -409.8854 -409.8854 57.020484 17.001558 -3.7916846 157.85158 -409.8854 0 Loop time of 0.0686939 on 1 procs for 34 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.883559066 -409.885401255 -409.885401255 Force two-norm initial, final = 0.600533 0.143847 Force max component initial, final = 0.589945 0.135627 Final line search alpha, max atom move = 5.29383e-07 7.17984e-08 Iterations, force evaluations = 34 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045735 | 0.045735 | 0.045735 | 0.0 | 66.58 Neigh | 0.015455 | 0.015455 | 0.015455 | 0.0 | 22.50 Comm | 0.0026133 | 0.0026133 | 0.0026133 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.004836 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15098 -409.864 -409.864 156.73651 -88.342122 -6.6474919 565.19914 -409.864 0 15100 -409.86407 -409.86407 -34.091026 -6.8131421 -2.3745621 -93.085374 -409.86407 0 15106 -409.86468 -409.86468 112.65811 123.51567 94.461215 119.99745 -409.86468 0 Loop time of 0.0269079 on 1 procs for 8 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.863999522 -409.864679168 -409.864679168 Force two-norm initial, final = 0.505134 0.178034 Force max component initial, final = 0.485742 0.106173 Final line search alpha, max atom move = 3.59291e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018624 | 0.018624 | 0.018624 | 0.0 | 69.21 Neigh | 0.0052934 | 0.0052934 | 0.0052934 | 0.0 | 19.67 Comm | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 3.71 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.001952 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15106 -409.85137 -409.85137 151.4332 14.535997 82.581697 357.1819 -409.85137 0 15113 -409.85206 -409.85206 84.879115 132.27766 57.681582 64.678105 -409.85206 0 Loop time of 0.0265121 on 1 procs for 7 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.851372258 -409.852062694 -409.852062694 Force two-norm initial, final = 0.325108 0.156487 Force max component initial, final = 0.306986 0.113707 Final line search alpha, max atom move = 3.31868e-07 3.77357e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020219 | 0.020219 | 0.020219 | 0.0 | 76.26 Neigh | 0.0031993 | 0.0031993 | 0.0031993 | 0.0 | 12.07 Comm | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.12 Other | | 0.002095 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 15113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15113 -409.84575 -409.84575 91.384287 63.236833 45.063433 165.8526 -409.84575 0 15115 -409.84575 -409.84575 79.327896 52.612506 35.136711 150.23447 -409.84575 0 Loop time of 0.0210199 on 1 procs for 2 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.8457469 -409.845747954 -409.845747954 Force two-norm initial, final = 0.171569 0.155844 Force max component initial, final = 0.142556 0.129132 Final line search alpha, max atom move = 2.95411e-07 3.8147e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01621 | 0.01621 | 0.01621 | 0.0 | 77.12 Neigh | 0.0022471 | 0.0022471 | 0.0022471 | 0.0 | 10.69 Comm | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001836 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 15115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15115 -409.84545 -409.84545 78.464518 54.902763 26.856382 153.63441 -409.84545 0 15116 -409.84545 -409.84545 78.464518 54.902763 26.856382 153.63441 -409.84545 0 Loop time of 0.0176921 on 1 procs for 1 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845450755 -409.845450755 -409.845450755 Force two-norm initial, final = 0.157436 0.157436 Force max component initial, final = 0.132055 0.132055 Final line search alpha, max atom move = 2.88872e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014824 | 0.014824 | 0.014824 | 0.0 | 83.79 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 4.32 Comm | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001534 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 15116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15116 -409.85106 -409.85106 72.195799 130.09154 23.477224 63.018633 -409.85106 0 15117 -409.85106 -409.85106 72.195799 130.09154 23.477224 63.018633 -409.85106 0 Loop time of 0.014251 on 1 procs for 1 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.851063433 -409.851063433 -409.851063433 Force two-norm initial, final = 0.146308 0.146308 Force max component initial, final = 0.111819 0.111819 Final line search alpha, max atom move = 3.4115e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012676 | 0.012676 | 0.012676 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.001167 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15117 -409.86267 -409.86267 45.239244 252.22469 21.194672 -137.70163 -409.86267 0 15124 -409.86319 -409.86319 9.5643671 1.9914174 -9.2994546 36.001139 -409.86319 0 Loop time of 0.0299959 on 1 procs for 7 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.862666311 -409.863191944 -409.863191944 Force two-norm initial, final = 0.268231 0.0594892 Force max component initial, final = 0.216797 0.0309478 Final line search alpha, max atom move = 1.95454e-06 6.04886e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022918 | 0.022918 | 0.022918 | 0.0 | 76.41 Neigh | 0.0036864 | 0.0036864 | 0.0036864 | 0.0 | 12.29 Comm | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002373 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 15124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15124 -409.88168 -409.88168 -68.568863 125.94294 -18.613145 -313.03639 -409.88168 0 15132 -409.88212 -409.88212 37.216551 69.195868 12.196048 30.257737 -409.88212 0 Loop time of 0.0263119 on 1 procs for 8 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.881683139 -409.882123552 -409.882123552 Force two-norm initial, final = 0.301241 0.0820869 Force max component initial, final = 0.269067 0.0594662 Final line search alpha, max atom move = 1.13569e-06 6.75349e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019717 | 0.019717 | 0.019717 | 0.0 | 74.94 Neigh | 0.0036118 | 0.0036118 | 0.0036118 | 0.0 | 13.73 Comm | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002061 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 15132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15132 -409.90837 -409.90837 -115.57937 151.14673 -10.415251 -487.46958 -409.90837 0 15134 -409.90846 -409.90846 127.22383 199.31188 134.73135 47.628271 -409.90846 0 Loop time of 0.022392 on 1 procs for 2 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.908369206 -409.908457663 -409.908457663 Force two-norm initial, final = 0.453338 0.239353 Force max component initial, final = 0.418956 0.171254 Final line search alpha, max atom move = 1.93926e-07 3.32105e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018672 | 0.018672 | 0.018672 | 0.0 | 83.39 Neigh | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 5.23 Comm | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.00184 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15134 -409.94196 -409.94196 -102.29942 214.32666 95.407566 -616.63247 -409.94196 0 15165 -409.9478 -409.9478 47.98502 52.161124 35.803525 55.990411 -409.9478 0 Loop time of 0.057214 on 1 procs for 31 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.941963406 -409.94779619 -409.94779619 Force two-norm initial, final = 0.626314 0.0771535 Force max component initial, final = 0.529869 0.0481189 Final line search alpha, max atom move = 1.51011e-06 7.26647e-08 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038234 | 0.038234 | 0.038234 | 0.0 | 66.83 Neigh | 0.012784 | 0.012784 | 0.012784 | 0.0 | 22.35 Comm | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.004036 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15165 -409.99538 -409.99538 -271.47609 25.050088 -27.667493 -811.81088 -409.99538 0 15175 -409.99781 -409.99781 154.7569 171.19739 244.8745 48.198792 -409.99781 0 Loop time of 0.0369501 on 1 procs for 10 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.995381319 -409.997809932 -409.997809932 Force two-norm initial, final = 0.732099 0.272455 Force max component initial, final = 0.697416 0.2103 Final line search alpha, max atom move = 9.06964e-08 1.90735e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028024 | 0.028024 | 0.028024 | 0.0 | 75.84 Neigh | 0.0047779 | 0.0047779 | 0.0047779 | 0.0 | 12.93 Comm | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002869 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15175 -410.05466 -410.05466 -191.42128 171.67457 165.25826 -911.19667 -410.05466 0 15194 -410.06206 -410.06206 86.90442 119.54993 120.60318 20.560151 -410.06206 0 Loop time of 0.037533 on 1 procs for 19 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.054658567 -410.062060147 -410.062060147 Force two-norm initial, final = 0.857212 0.163294 Force max component initial, final = 0.7825 0.103528 Final line search alpha, max atom move = 3.68469e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026687 | 0.026687 | 0.026687 | 0.0 | 71.10 Neigh | 0.0068593 | 0.0068593 | 0.0068593 | 0.0 | 18.28 Comm | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002555 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 15194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15194 -410.12886 -410.12886 -252.30788 210.26299 33.950764 -1001.1374 -410.12886 0 15200 -410.13376 -410.13376 -479.96039 -367.73166 -661.76251 -410.387 -410.13376 0 15213 -410.13664 -410.13664 63.522623 65.67972 46.966496 77.921653 -410.13664 0 Loop time of 0.0372009 on 1 procs for 19 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.128864402 -410.136643931 -410.136643931 Force two-norm initial, final = 0.920385 0.132667 Force max component initial, final = 0.859445 0.0669118 Final line search alpha, max atom move = 4.22886e-07 2.82961e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026702 | 0.026702 | 0.026702 | 0.0 | 71.78 Neigh | 0.0064495 | 0.0064495 | 0.0064495 | 0.0 | 17.34 Comm | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 4.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002408 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 15213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15213 -410.20799 -410.20799 -272.74193 183.31436 -34.38706 -967.15309 -410.20799 0 15221 -410.21327 -410.21327 30.923454 171.19955 -132.00772 53.57854 -410.21327 0 Loop time of 0.0306261 on 1 procs for 8 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.207986679 -410.213273428 -410.213273428 Force two-norm initial, final = 0.88866 0.246845 Force max component initial, final = 0.829979 0.146849 Final line search alpha, max atom move = 1.39952e-07 2.05518e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022466 | 0.022466 | 0.022466 | 0.0 | 73.35 Neigh | 0.0048888 | 0.0048888 | 0.0048888 | 0.0 | 15.96 Comm | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.11 Other | | 0.0022 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 10 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 : 15221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15221 -410.2819 -410.2819 -320.45361 208.60141 -196.10389 -973.85835 -410.2819 0 15255 -410.29953 -410.29953 46.633767 120.20128 -15.821561 35.521582 -410.29953 0 Loop time of 0.053674 on 1 procs for 34 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.281899408 -410.299530217 -410.299530217 Force two-norm initial, final = 0.918529 0.147433 Force max component initial, final = 0.835475 0.103038 Final line search alpha, max atom move = 3.99734e-07 4.11877e-08 Iterations, force evaluations = 34 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040117 | 0.040117 | 0.040117 | 0.0 | 74.74 Neigh | 0.0077343 | 0.0077343 | 0.0077343 | 0.0 | 14.41 Comm | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003926 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 19 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 : 15255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15255 -410.36729 -410.36729 -348.94142 10.80627 -50.276378 -1007.3541 -410.36729 0 15284 -410.37721 -410.37721 92.320059 250.30401 -0.32145188 26.977624 -410.37721 0 Loop time of 0.0534489 on 1 procs for 29 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.36729043 -410.377211647 -410.377211647 Force two-norm initial, final = 0.90734 0.233671 Force max component initial, final = 0.863831 0.21453 Final line search alpha, max atom move = 1.66364e-07 3.56901e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034754 | 0.034754 | 0.034754 | 0.0 | 65.02 Neigh | 0.013194 | 0.013194 | 0.013194 | 0.0 | 24.68 Comm | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.003397 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 34 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 : 15284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15284 -410.43637 -410.43637 -334.05785 -34.474538 -6.6010368 -961.09797 -410.43637 0 15294 -410.44057 -410.44057 41.985543 43.640652 47.931641 34.384336 -410.44057 0 Loop time of 0.0351629 on 1 procs for 10 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.436368648 -410.440569566 -410.440569566 Force two-norm initial, final = 0.864078 0.159856 Force max component initial, final = 0.823816 0.0448679 Final line search alpha, max atom move = 4.64423e-07 2.08377e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026644 | 0.026644 | 0.026644 | 0.0 | 75.77 Neigh | 0.0045109 | 0.0045109 | 0.0045109 | 0.0 | 12.83 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002817 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 15294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15294 -410.48441 -410.48441 -369.30222 -381.03126 76.216915 -803.09233 -410.48441 0 15300 -410.48994 -410.48994 823.10643 1244.9787 703.17846 521.16209 -410.48994 0 15325 -410.50014 -410.50014 73.981042 144.01687 -47.877922 125.80417 -410.50014 0 Loop time of 0.059628 on 1 procs for 31 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.484406739 -410.500143215 -410.500143215 Force two-norm initial, final = 0.804562 0.196973 Force max component initial, final = 0.688159 0.123364 Final line search alpha, max atom move = 3.09222e-07 3.8147e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042506 | 0.042506 | 0.042506 | 0.0 | 71.29 Neigh | 0.010419 | 0.010419 | 0.010419 | 0.0 | 17.47 Comm | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.00451 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 15325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15325 -410.53095 -410.53095 -283.71442 -356.79707 51.052372 -545.39857 -410.53095 0 15368 -410.54508 -410.54508 268.06764 87.107201 402.81019 314.28553 -410.54508 0 Loop time of 0.0646501 on 1 procs for 43 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.530950949 -410.545075917 -410.545075917 Force two-norm initial, final = 0.579273 0.47765 Force max component initial, final = 0.467138 0.344833 Final line search alpha, max atom move = 5.13324e-08 1.77011e-08 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044726 | 0.044726 | 0.044726 | 0.0 | 69.18 Neigh | 0.012969 | 0.012969 | 0.012969 | 0.0 | 20.06 Comm | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.06 Other | | 0.004546 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 15368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15368 -410.55635 -410.55635 39.285029 -392.71741 579.05293 -68.48043 -410.55635 0 15380 -410.55954 -410.55954 107.99365 -23.220882 56.95633 290.24552 -410.55954 0 Loop time of 0.035002 on 1 procs for 12 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.556350366 -410.559537222 -410.559537222 Force two-norm initial, final = 0.642544 0.265667 Force max component initial, final = 0.495715 0.248517 Final line search alpha, max atom move = 1.53499e-07 3.8147e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025234 | 0.025234 | 0.025234 | 0.0 | 72.09 Neigh | 0.0058517 | 0.0058517 | 0.0058517 | 0.0 | 16.72 Comm | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002655 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 15380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15380 -410.55016 -410.55016 57.975317 -391.36165 302.6399 262.6477 -410.55016 0 15383 -410.55025 -410.55025 10.800803 43.768868 21.706794 -33.073254 -410.55025 0 Loop time of 0.0168431 on 1 procs for 3 steps with 116 atoms 118.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.550156764 -410.550248712 -410.550248712 Force two-norm initial, final = 0.485222 0.0887853 Force max component initial, final = 0.335015 0.0374826 Final line search alpha, max atom move = 1.03257e-06 3.87035e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014245 | 0.014245 | 0.014245 | 0.0 | 84.57 Neigh | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 4.37 Comm | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001346 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15383 -410.52508 -410.52508 143.8306 -153.71657 313.88121 271.32715 -410.52508 0 15393 -410.52547 -410.52547 26.90609 37.765583 38.26676 4.6859272 -410.52547 0 Loop time of 0.033941 on 1 procs for 10 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.525081851 -410.525474199 -410.525474199 Force two-norm initial, final = 0.38562 0.065852 Force max component initial, final = 0.2687 0.0327558 Final line search alpha, max atom move = 1.39003e-06 4.55316e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025331 | 0.025331 | 0.025331 | 0.0 | 74.63 Neigh | 0.0046217 | 0.0046217 | 0.0046217 | 0.0 | 13.62 Comm | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002736 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 15393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15393 -410.49118 -410.49118 315.20183 4.0618326 358.06136 583.48231 -410.49118 0 15400 -410.49219 -410.49219 -45.140665 -13.716725 -51.959672 -69.745598 -410.49219 0 15407 -410.49254 -410.49254 57.592604 86.078757 -24.261362 110.96042 -410.49254 0 Loop time of 0.0432999 on 1 procs for 14 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.491179145 -410.492544883 -410.492544883 Force two-norm initial, final = 0.604209 0.132811 Force max component initial, final = 0.499538 0.0949958 Final line search alpha, max atom move = 4.01565e-07 3.8147e-08 Iterations, force evaluations = 14 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031619 | 0.031619 | 0.031619 | 0.0 | 73.02 Neigh | 0.0065131 | 0.0065131 | 0.0065131 | 0.0 | 15.04 Comm | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 3.58 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003564 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15407 -410.45514 -410.45514 444.11783 156.59762 300.23712 875.51876 -410.45514 0 15415 -410.45727 -410.45727 65.557384 5.963523 13.74907 176.95956 -410.45727 0 Loop time of 0.0303421 on 1 procs for 8 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455144737 -410.457271621 -410.457271621 Force two-norm initial, final = 0.831834 0.204839 Force max component initial, final = 0.74971 0.151529 Final line search alpha, max atom move = 2.51746e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021622 | 0.021622 | 0.021622 | 0.0 | 71.26 Neigh | 0.0052276 | 0.0052276 | 0.0052276 | 0.0 | 17.23 Comm | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002364 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 15415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15415 -410.42198 -410.42198 478.06651 109.62257 312.07593 1012.501 -410.42198 0 15424 -410.42558 -410.42558 11.509952 -64.147281 127.46538 -28.788246 -410.42558 0 Loop time of 0.030885 on 1 procs for 9 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.421978078 -410.425578421 -410.425578421 Force two-norm initial, final = 0.931595 0.189289 Force max component initial, final = 0.867268 0.109238 Final line search alpha, max atom move = 1.74605e-07 1.90735e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022381 | 0.022381 | 0.022381 | 0.0 | 72.46 Neigh | 0.0049238 | 0.0049238 | 0.0049238 | 0.0 | 15.94 Comm | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.00245 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 12 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 : 15424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15424 -410.39595 -410.39595 396.93222 37.80031 379.28155 773.7148 -410.39595 0 15448 -410.40175 -410.40175 42.349812 12.493094 73.232114 41.324227 -410.40175 0 Loop time of 0.0445211 on 1 procs for 24 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.395945527 -410.401748491 -410.401748491 Force two-norm initial, final = 0.757379 0.120203 Force max component initial, final = 0.662986 0.0627681 Final line search alpha, max atom move = 8.21966e-07 5.15932e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032787 | 0.032787 | 0.032787 | 0.0 | 73.64 Neigh | 0.0068076 | 0.0068076 | 0.0068076 | 0.0 | 15.29 Comm | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003321 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 15448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15448 -410.3795 -410.3795 369.4564 103.30038 270.69188 734.37692 -410.3795 0 15455 -410.3809 -410.3809 113.87975 180.14997 49.098393 112.39089 -410.3809 0 Loop time of 0.0324821 on 1 procs for 7 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.379496702 -410.380899973 -410.380899973 Force two-norm initial, final = 0.693513 0.204744 Force max component initial, final = 0.629456 0.154465 Final line search alpha, max atom move = 2.46961e-07 3.8147e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026093 | 0.026093 | 0.026093 | 0.0 | 80.33 Neigh | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 6.96 Comm | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.003035 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15455 -410.36643 -410.36643 356.43222 244.66551 181.52435 643.10679 -410.36643 0 15468 -410.36922 -410.36922 150.40673 90.901671 237.83465 122.48387 -410.36922 0 Loop time of 0.034534 on 1 procs for 13 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.366425657 -410.369216615 -410.369216615 Force two-norm initial, final = 0.627496 0.256753 Force max component initial, final = 0.551338 0.203971 Final line search alpha, max atom move = 1.44806e-07 2.95362e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024189 | 0.024189 | 0.024189 | 0.0 | 70.05 Neigh | 0.0065098 | 0.0065098 | 0.0065098 | 0.0 | 18.85 Comm | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.0025 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 15468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15468 -410.36507 -410.36507 290.3179 136.17044 297.24426 437.53901 -410.36507 0 15470 -410.36508 -410.36508 114.16296 -9.5780483 120.54148 231.52546 -410.36508 0 Loop time of 0.0196588 on 1 procs for 2 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.365065213 -410.365078533 -410.365078533 Force two-norm initial, final = 0.481321 0.249935 Force max component initial, final = 0.375171 0.198536 Final line search alpha, max atom move = 1.92142e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015419 | 0.015419 | 0.015419 | 0.0 | 78.44 Neigh | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 9.44 Comm | 0.000664 | 0.000664 | 0.000664 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001695 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15470 -410.3708 -410.3708 151.33747 12.413381 107.12487 334.47415 -410.3708 0 15471 -410.3708 -410.3708 151.33747 12.413381 107.12487 334.47415 -410.3708 0 Loop time of 0.015193 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.370801668 -410.370801668 -410.370801668 Force two-norm initial, final = 0.320036 0.320036 Force max component initial, final = 0.286834 0.286834 Final line search alpha, max atom move = 6.64966e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012646 | 0.012646 | 0.012646 | 0.0 | 83.23 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 5.30 Comm | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001254 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 15471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15471 -410.38532 -410.38532 83.050135 2.812233 23.530315 222.80786 -410.38532 0 15472 -410.38532 -410.38532 83.050135 2.812233 23.530315 222.80786 -410.38532 0 Loop time of 0.014714 on 1 procs for 1 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.385324611 -410.385324611 -410.385324611 Force two-norm initial, final = 0.211832 0.211832 Force max component initial, final = 0.191073 0.191073 Final line search alpha, max atom move = 1.99646e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012212 | 0.012212 | 0.012212 | 0.0 | 83.00 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 5.13 Comm | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001234 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 15472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15472 -410.40564 -410.40564 -80.563405 -47.573572 -119.88114 -74.235498 -410.40564 0 15482 -410.40697 -410.40697 56.213254 -174.04419 216.30337 126.38058 -410.40697 0 Loop time of 0.027364 on 1 procs for 10 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.405635033 -410.406967162 -410.406967162 Force two-norm initial, final = 0.189117 0.269371 Force max component initial, final = 0.102806 0.18551 Final line search alpha, max atom move = 1.02817e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022121 | 0.022121 | 0.022121 | 0.0 | 80.84 Neigh | 0.001864 | 0.001864 | 0.001864 | 0.0 | 6.81 Comm | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002413 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 5 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 : 15482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15482 -410.43053 -410.43053 -174.1866 -253.04257 26.740582 -296.2578 -410.43053 0 15484 -410.43062 -410.43062 105.85256 56.678368 207.04401 53.835311 -410.43062 0 Loop time of 0.016259 on 1 procs for 2 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.430533438 -410.430616692 -410.430616692 Force two-norm initial, final = 0.373935 0.252062 Force max component initial, final = 0.254032 0.177496 Final line search alpha, max atom move = 1.02342e-07 1.81652e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013623 | 0.013623 | 0.013623 | 0.0 | 83.79 Neigh | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 4.85 Comm | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.15 Other | | 0.001288 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 15484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15484 -410.45444 -410.45444 -151.84178 -31.018007 -6.9336909 -417.57365 -410.45444 0 15495 -410.45821 -410.45821 20.736952 1.6391119 5.6692349 54.902509 -410.45821 0 Loop time of 0.032093 on 1 procs for 11 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 = -410.454435202 -410.458205195 -410.458205195 Force two-norm initial, final = 0.470566 0.101453 Force max component initial, final = 0.357983 0.0470711 Final line search alpha, max atom move = 8.10411e-07 3.8147e-08 Iterations, force evaluations = 11 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022572 | 0.022572 | 0.022572 | 0.0 | 70.33 Neigh | 0.0059736 | 0.0059736 | 0.0059736 | 0.0 | 18.61 Comm | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.00232 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 15495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15495 -410.48443 -410.48443 -244.96913 -74.235923 -235.51392 -425.15755 -410.48443 0 15500 -410.48643 -410.48643 -275.36497 -370.78167 243.28208 -698.59533 -410.48643 0 15503 -410.48665 -410.48665 83.853701 17.726841 227.44219 6.3920727 -410.48665 0 Loop time of 0.024925 on 1 procs for 8 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.484428992 -410.486647874 -410.486647874 Force two-norm initial, final = 0.461026 0.210192 Force max component initial, final = 0.36443 0.194945 Final line search alpha, max atom move = 1.95681e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019106 | 0.019106 | 0.019106 | 0.0 | 76.65 Neigh | 0.0029547 | 0.0029547 | 0.0029547 | 0.0 | 11.85 Comm | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 3.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001968 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 15503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15503 -410.51323 -410.51323 -147.11461 -4.1074702 -22.819876 -414.41649 -410.51323 0 15523 -410.51486 -410.51486 41.694307 48.729858 49.622982 26.730081 -410.51486 0 Loop time of 0.0425611 on 1 procs for 20 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.513229398 -410.51486035 -410.51486035 Force two-norm initial, final = 0.378048 0.0766341 Force max component initial, final = 0.355135 0.0425174 Final line search alpha, max atom move = 1.63706e-06 6.96036e-08 Iterations, force evaluations = 20 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030504 | 0.030504 | 0.030504 | 0.0 | 71.67 Neigh | 0.0073063 | 0.0073063 | 0.0073063 | 0.0 | 17.17 Comm | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.10 Other | | 0.003078 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 15523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15523 -410.53727 -410.53727 -100.63567 144.41182 -190.24195 -256.07687 -410.53727 0 15526 -410.53735 -410.53735 57.247114 90.132891 25.003671 56.604779 -410.53735 0 Loop time of 0.02492 on 1 procs for 3 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.537272374 -410.537353123 -410.537353123 Force two-norm initial, final = 0.321083 0.14668 Force max component initial, final = 0.219415 0.0772102 Final line search alpha, max atom move = 4.94066e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020619 | 0.020619 | 0.020619 | 0.0 | 82.74 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 4.92 Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002276 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 15526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15526 -410.54922 -410.54922 45.97012 335.16651 -177.32892 -19.927228 -410.54922 0 15529 -410.5493 -410.5493 94.740643 101.06082 83.775541 99.385566 -410.5493 0 Loop time of 0.0180669 on 1 procs for 3 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.549220565 -410.549298058 -410.549298058 Force two-norm initial, final = 0.351275 0.192133 Force max component initial, final = 0.287149 0.0865598 Final line search alpha, max atom move = 2.44809e-07 2.11907e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015958 | 0.015958 | 0.015958 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001581 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 15529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15529 -410.54482 -410.54482 228.83014 480.31311 -65.152228 271.32954 -410.54482 0 15530 -410.54482 -410.54482 228.83014 480.31311 -65.152228 271.32954 -410.54482 0 Loop time of 0.017544 on 1 procs for 1 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.544817312 -410.544817312 -410.544817312 Force two-norm initial, final = 0.482458 0.482458 Force max component initial, final = 0.411486 0.411486 Final line search alpha, max atom move = 4.63527e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0154 | 0.0154 | 0.0154 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.15 Other | | 0.0016 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 15530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15530 -410.51897 -410.51897 490.69309 922.48386 -157.67725 707.27266 -410.51897 0 15531 -410.51897 -410.51897 490.69309 922.48386 -157.67725 707.27266 -410.51897 0 Loop time of 0.0179451 on 1 procs for 1 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.518967323 -410.518967323 -410.518967323 Force two-norm initial, final = 1.00729 1.00729 Force max component initial, final = 0.790296 0.790296 Final line search alpha, max atom move = 1.20673e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015685 | 0.015685 | 0.015685 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.001714 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 15531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15531 -410.46884 -410.46884 834.14495 1322.9028 -208.42467 1387.9567 -410.46884 0 15546 -410.47244 -410.47244 30.29097 11.000405 41.088875 38.783629 -410.47244 0 Loop time of 0.035531 on 1 procs for 15 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468836334 -410.472441545 -410.472441545 Force two-norm initial, final = 1.67413 0.0632641 Force max component initial, final = 1.18907 0.0352421 Final line search alpha, max atom move = 2.16485e-06 7.62939e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025258 | 0.025258 | 0.025258 | 0.0 | 71.09 Neigh | 0.0061729 | 0.0061729 | 0.0061729 | 0.0 | 17.37 Comm | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002763 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 15546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15546 -410.40349 -410.40349 399.80132 273.68271 24.899844 900.8214 -410.40349 0 15572 -410.40844 -410.40844 10.096714 6.8656555 -82.432302 105.85679 -410.40844 0 Loop time of 0.046098 on 1 procs for 26 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.403494491 -410.408443631 -410.408443631 Force two-norm initial, final = 0.855823 0.126337 Force max component initial, final = 0.772175 0.0907384 Final line search alpha, max atom move = 6.78252e-07 6.15435e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032572 | 0.032572 | 0.032572 | 0.0 | 70.66 Neigh | 0.0083375 | 0.0083375 | 0.0083375 | 0.0 | 18.09 Comm | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003416 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15572 -410.3263 -410.3263 367.75697 89.928866 -74.38669 1087.7287 -410.3263 0 15597 -410.33156 -410.33156 61.309303 52.994008 78.397818 52.536083 -410.33156 0 Loop time of 0.0510652 on 1 procs for 25 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.326299737 -410.331560734 -410.331560734 Force two-norm initial, final = 0.978879 0.115603 Force max component initial, final = 0.932651 0.0672457 Final line search alpha, max atom move = 5.10157e-07 3.43059e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032204 | 0.032204 | 0.032204 | 0.0 | 63.07 Neigh | 0.013054 | 0.013054 | 0.013054 | 0.0 | 25.56 Comm | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003654 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 15597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15597 -410.24121 -410.24121 396.50811 -30.155478 108.63694 1111.0429 -410.24121 0 15600 -410.24175 -410.24175 454.9629 384.67124 353.18696 627.03049 -410.24175 0 15626 -410.24753 -410.24753 25.846534 51.60773 4.6215094 21.310361 -410.24753 0 Loop time of 0.0569079 on 1 procs for 29 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.241212257 -410.247530265 -410.247530265 Force two-norm initial, final = 1.00493 0.100992 Force max component initial, final = 0.952874 0.0442861 Final line search alpha, max atom move = 8.61376e-07 3.8147e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040293 | 0.040293 | 0.040293 | 0.0 | 70.80 Neigh | 0.0098124 | 0.0098124 | 0.0098124 | 0.0 | 17.24 Comm | 0.0021515 | 0.0021515 | 0.0021515 | 0.0 | 3.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.10 Other | | 0.004569 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15626 -410.15665 -410.15665 345.88536 -133.70444 59.595214 1111.7653 -410.15665 0 15637 -410.15964 -410.15964 16.961046 1.4021303 2.760233 46.720773 -410.15964 0 Loop time of 0.0353839 on 1 procs for 11 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.156645464 -410.15963783 -410.15963783 Force two-norm initial, final = 0.997221 0.0894274 Force max component initial, final = 0.953796 0.0400722 Final line search alpha, max atom move = 9.51955e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026354 | 0.026354 | 0.026354 | 0.0 | 74.48 Neigh | 0.0047834 | 0.0047834 | 0.0047834 | 0.0 | 13.52 Comm | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002946 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15637 -410.06726 -410.06726 344.69454 -206.3098 68.687564 1171.7058 -410.06726 0 15651 -410.07435 -410.07435 85.66458 135.47946 92.454689 29.059586 -410.07435 0 Loop time of 0.0320961 on 1 procs for 14 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 = -410.067264783 -410.074349332 -410.074349332 Force two-norm initial, final = 1.07442 0.204566 Force max component initial, final = 1.00551 0.116333 Final line search alpha, max atom move = 1.82432e-07 2.12229e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022846 | 0.022846 | 0.022846 | 0.0 | 71.18 Neigh | 0.0056243 | 0.0056243 | 0.0056243 | 0.0 | 17.52 Comm | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002409 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 13 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 : 15651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15651 -410.05958 -410.05958 132.37486 159.64474 48.427822 189.05203 -410.05958 0 15652 -410.05958 -410.05958 132.37486 159.64474 48.427822 189.05203 -410.05958 0 Loop time of 0.019408 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.059576739 -410.059576739 -410.059576739 Force two-norm initial, final = 0.279379 0.279379 Force max component initial, final = 0.162278 0.162278 Final line search alpha, max atom move = 1.17536e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01636 | 0.01636 | 0.01636 | 0.0 | 84.29 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.80 Comm | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001708 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15652 -409.97355 -409.97355 507.797 37.492883 123.63896 1362.2591 -409.97355 0 15700 -409.99097 -409.99097 24.396556 -189.98732 -318.33949 581.51648 -409.99097 0 15711 -409.99289 -409.99289 28.358696 49.395029 26.704652 8.9764078 -409.99289 0 Loop time of 0.108836 on 1 procs for 59 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.973549685 -409.992889017 -409.992889017 Force two-norm initial, final = 1.265 0.0881587 Force max component initial, final = 1.16933 0.0424256 Final line search alpha, max atom move = 8.9915e-07 3.8147e-08 Iterations, force evaluations = 59 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069712 | 0.069712 | 0.069712 | 0.0 | 64.05 Neigh | 0.027007 | 0.027007 | 0.027007 | 0.0 | 24.81 Comm | 0.0043781 | 0.0043781 | 0.0043781 | 0.0 | 4.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.07 Other | | 0.007637 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 15711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15711 -409.92939 -409.92939 391.16444 44.472969 81.691124 1047.3292 -409.92939 0 15776 -409.94479 -409.94479 39.561712 24.019354 29.324205 65.341577 -409.94479 0 Loop time of 0.109848 on 1 procs for 65 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.929393169 -409.94479182 -409.94479182 Force two-norm initial, final = 0.94919 0.0919571 Force max component initial, final = 0.899439 0.0561119 Final line search alpha, max atom move = 1.21846e-06 6.83698e-08 Iterations, force evaluations = 65 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067686 | 0.067686 | 0.067686 | 0.0 | 61.62 Neigh | 0.030245 | 0.030245 | 0.030245 | 0.0 | 27.53 Comm | 0.0044785 | 0.0044785 | 0.0044785 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.08 Other | | 0.007356 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 15776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15776 -409.9021 -409.9021 316.65939 19.570337 54.168359 876.23948 -409.9021 0 15800 -409.90451 -409.90451 -80.898807 207.46308 -96.857795 -353.30171 -409.90451 0 15842 -409.90666 -409.90666 50.732322 92.554424 49.011303 10.631239 -409.90666 0 Loop time of 0.109396 on 1 procs for 66 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.902101363 -409.906657024 -409.906657024 Force two-norm initial, final = 0.776191 0.098717 Force max component initial, final = 0.752784 0.0795429 Final line search alpha, max atom move = 8.42548e-07 6.70187e-08 Iterations, force evaluations = 66 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065908 | 0.065908 | 0.065908 | 0.0 | 60.25 Neigh | 0.031027 | 0.031027 | 0.031027 | 0.0 | 28.36 Comm | 0.0052216 | 0.0052216 | 0.0052216 | 0.0 | 4.77 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.08 Other | | 0.00713 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 15842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15842 -409.877 -409.877 219.35381 19.250856 46.544356 592.26623 -409.877 0 15849 -409.878 -409.878 91.809009 116.46402 111.46536 47.497641 -409.878 0 Loop time of 0.029253 on 1 procs for 7 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.876996407 -409.878001035 -409.878001035 Force two-norm initial, final = 0.529301 0.158836 Force max component initial, final = 0.508948 0.100101 Final line search alpha, max atom move = 4.49236e-07 4.4969e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019844 | 0.019844 | 0.019844 | 0.0 | 67.84 Neigh | 0.0063057 | 0.0063057 | 0.0063057 | 0.0 | 21.56 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.001998 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 12 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 : 15849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15849 -409.85755 -409.85755 169.50299 -8.6956094 91.393662 425.81092 -409.85755 0 15865 -409.85905 -409.85905 81.194093 54.084776 160.38864 29.108868 -409.85905 0 Loop time of 0.0406911 on 1 procs for 16 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.857551444 -409.859053622 -409.859053622 Force two-norm initial, final = 0.388554 0.152231 Force max component initial, final = 0.365955 0.137863 Final line search alpha, max atom move = 4.70597e-07 6.48778e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026893 | 0.026893 | 0.026893 | 0.0 | 66.09 Neigh | 0.0094292 | 0.0094292 | 0.0094292 | 0.0 | 23.17 Comm | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.002721 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 15865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15865 -409.84633 -409.84633 98.951415 -74.319552 134.85643 236.31737 -409.84633 0 15866 -409.84633 -409.84633 98.951415 -74.319552 134.85643 236.31737 -409.84633 0 Loop time of 0.020602 on 1 procs for 1 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.846330034 -409.846330034 -409.846330034 Force two-norm initial, final = 0.248707 0.248707 Force max component initial, final = 0.203116 0.203116 Final line search alpha, max atom move = 1.87809e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016936 | 0.016936 | 0.016936 | 0.0 | 82.20 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 5.35 Comm | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001881 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 15866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15866 -409.83989 -409.83989 96.012067 -153.76247 113.68716 328.11151 -409.83989 0 15867 -409.83989 -409.83989 96.012067 -153.76247 113.68716 328.11151 -409.83989 0 Loop time of 0.0202432 on 1 procs for 1 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 = -409.839888955 -409.839888955 -409.839888955 Force two-norm initial, final = 0.334147 0.334147 Force max component initial, final = 0.282014 0.282014 Final line search alpha, max atom move = 6.76331e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016999 | 0.016999 | 0.016999 | 0.0 | 83.97 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 3.65 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.00187 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 15867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15867 -409.83962 -409.83962 94.709299 -150.78694 104.44041 330.47442 -409.83962 0 15883 -409.84042 -409.84042 33.643906 53.236836 -87.860813 135.5557 -409.84042 0 Loop time of 0.035141 on 1 procs for 16 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.839618404 -409.840421482 -409.840421482 Force two-norm initial, final = 0.332805 0.16015 Force max component initial, final = 0.284045 0.11651 Final line search alpha, max atom move = 3.27414e-07 3.8147e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026785 | 0.026785 | 0.026785 | 0.0 | 76.22 Neigh | 0.0045862 | 0.0045862 | 0.0045862 | 0.0 | 13.05 Comm | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002534 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15883 -409.84601 -409.84601 37.852507 139.88492 -83.728094 57.400697 -409.84601 0 15884 -409.84601 -409.84601 37.852507 139.88492 -83.728094 57.400697 -409.84601 0 Loop time of 0.0147791 on 1 procs for 1 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.846009502 -409.846009502 -409.846009502 Force two-norm initial, final = 0.163848 0.163848 Force max component initial, final = 0.120239 0.120239 Final line search alpha, max atom move = 3.17259e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01315 | 0.01315 | 0.01315 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.00118 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15884 -409.85732 -409.85732 30.060188 280.29964 -72.364035 -117.75504 -409.85732 0 15892 -409.85777 -409.85777 43.389183 72.879369 3.45995 53.828231 -409.85777 0 Loop time of 0.0205479 on 1 procs for 8 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.857318509 -409.857773738 -409.857773738 Force two-norm initial, final = 0.282949 0.0886092 Force max component initial, final = 0.240934 0.0626327 Final line search alpha, max atom move = 1.14934e-06 7.19863e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016792 | 0.016792 | 0.016792 | 0.0 | 81.72 Neigh | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 7.38 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001574 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 15892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15892 -409.87525 -409.87525 -10.216511 216.61321 11.674513 -258.93726 -409.87525 0 15900 -409.87568 -409.87568 7.9447216 -2.040209 7.0889594 18.785414 -409.87568 0 15901 -409.87568 -409.87568 7.9447216 -2.040209 7.0889594 18.785414 -409.87568 0 Loop time of 0.0269108 on 1 procs for 9 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.875251704 -409.87567857 -409.87567857 Force two-norm initial, final = 0.302356 0.0485044 Force max component initial, final = 0.222566 0.0161488 Final line search alpha, max atom move = 3.8147e-06 6.16027e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021114 | 0.021114 | 0.021114 | 0.0 | 78.46 Neigh | 0.00267 | 0.00267 | 0.00267 | 0.0 | 9.92 Comm | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 3.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002203 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15901 -409.90007 -409.90007 -123.21611 92.65986 2.0229836 -464.33118 -409.90007 0 15915 -409.90131 -409.90131 36.824093 20.534944 44.785374 45.15196 -409.90131 0 Loop time of 0.0383189 on 1 procs for 14 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.900068979 -409.901311764 -409.901311764 Force two-norm initial, final = 0.424346 0.0728405 Force max component initial, final = 0.399095 0.0388123 Final line search alpha, max atom move = 1.438e-06 5.58123e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025707 | 0.025707 | 0.025707 | 0.0 | 67.09 Neigh | 0.0083337 | 0.0083337 | 0.0083337 | 0.0 | 21.75 Comm | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002767 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15915 -409.93421 -409.93421 -191.66461 35.704505 17.157552 -627.85588 -409.93421 0 15948 -409.9373 -409.9373 28.487734 48.951657 -0.29075196 36.802298 -409.9373 0 Loop time of 0.069556 on 1 procs for 33 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.934213783 -409.937304006 -409.937304006 Force two-norm initial, final = 0.573446 0.0601802 Force max component initial, final = 0.539563 0.0420558 Final line search alpha, max atom move = 3.10184e-06 1.3045e-07 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042363 | 0.042363 | 0.042363 | 0.0 | 60.90 Neigh | 0.019751 | 0.019751 | 0.019751 | 0.0 | 28.40 Comm | 0.0028834 | 0.0028834 | 0.0028834 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.004512 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 15948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15948 -409.98202 -409.98202 -289.82713 12.070324 -54.605749 -826.94596 -409.98202 0 15971 -409.98575 -409.98575 33.363719 41.203304 46.929086 11.958768 -409.98575 0 Loop time of 0.0539041 on 1 procs for 23 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.982018675 -409.985752068 -409.985752068 Force two-norm initial, final = 0.743577 0.0736544 Force max component initial, final = 0.71048 0.040306 Final line search alpha, max atom move = 1.07671e-06 4.33979e-08 Iterations, force evaluations = 23 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037327 | 0.037327 | 0.037327 | 0.0 | 69.25 Neigh | 0.010701 | 0.010701 | 0.010701 | 0.0 | 19.85 Comm | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.07 Other | | 0.003832 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 15971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15971 -410.04224 -410.04224 -322.7948 36.530979 -30.017263 -974.89811 -410.04224 0 16000 -410.04921 -410.04921 -17.155757 -407.4521 -0.19277341 356.17761 -410.04921 0 16014 -410.04998 -410.04998 22.742826 29.180085 13.134251 25.914144 -410.04998 0 Loop time of 0.0763001 on 1 procs for 43 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.042237528 -410.049981155 -410.049981155 Force two-norm initial, final = 0.874739 0.0666121 Force max component initial, final = 0.83731 0.0250474 Final line search alpha, max atom move = 1.52299e-06 3.8147e-08 Iterations, force evaluations = 43 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052574 | 0.052574 | 0.052574 | 0.0 | 68.90 Neigh | 0.015119 | 0.015119 | 0.015119 | 0.0 | 19.82 Comm | 0.0027955 | 0.0027955 | 0.0027955 | 0.0 | 3.66 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.14 Other | | 0.005685 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 33 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 : 16014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16014 -410.11869 -410.11869 -332.79574 122.81365 -76.348881 -1044.852 -410.11869 0 16023 -410.12333 -410.12333 81.526817 126.52446 142.38267 -24.326679 -410.12333 0 Loop time of 0.03613 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.118692097 -410.123331458 -410.123331458 Force two-norm initial, final = 0.956546 0.19854 Force max component initial, final = 0.89702 0.122199 Final line search alpha, max atom move = 2.31497e-07 2.82886e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026742 | 0.026742 | 0.026742 | 0.0 | 74.02 Neigh | 0.0051448 | 0.0051448 | 0.0051448 | 0.0 | 14.24 Comm | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.10 Other | | 0.002968 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 11 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 : 16023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16023 -410.19377 -410.19377 -266.43262 235.87 54.702452 -1089.8703 -410.19377 0 16031 -410.20119 -410.20119 29.492076 232.72901 -38.719594 -105.53319 -410.20119 0 Loop time of 0.028017 on 1 procs for 8 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 = -410.193771066 -410.201189636 -410.201189636 Force two-norm initial, final = 1.01042 0.273422 Force max component initial, final = 0.935302 0.199625 Final line search alpha, max atom move = 9.99788e-08 1.99583e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020769 | 0.020769 | 0.020769 | 0.0 | 74.13 Neigh | 0.0042353 | 0.0042353 | 0.0042353 | 0.0 | 15.12 Comm | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.002034 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 16031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16031 -410.27117 -410.27117 -337.22447 266.74289 -110.69216 -1167.7242 -410.27117 0 16045 -410.28281 -410.28281 122.08421 185.80851 86.5972 93.846922 -410.28281 0 Loop time of 0.0297771 on 1 procs for 14 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.271166617 -410.282811496 -410.282811496 Force two-norm initial, final = 1.07475 0.26442 Force max component initial, final = 1.00179 0.159275 Final line search alpha, max atom move = 1.12722e-07 1.79538e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025049 | 0.025049 | 0.025049 | 0.0 | 84.12 Neigh | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 5.11 Comm | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002312 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 16045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16045 -410.34673 -410.34673 -276.30712 70.502514 36.132335 -935.55621 -410.34673 0 16094 -410.37296 -410.37296 60.258658 169.88057 -90.507699 101.4031 -410.37296 0 Loop time of 0.0798671 on 1 procs for 49 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 = -410.346725996 -410.372960631 -410.372960631 Force two-norm initial, final = 0.907317 0.204675 Force max component initial, final = 0.802244 0.145568 Final line search alpha, max atom move = 2.4882e-07 3.62204e-08 Iterations, force evaluations = 49 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054397 | 0.054397 | 0.054397 | 0.0 | 68.11 Neigh | 0.016716 | 0.016716 | 0.016716 | 0.0 | 20.93 Comm | 0.0029297 | 0.0029297 | 0.0029297 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.09 Other | | 0.005756 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 16094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16094 -410.4375 -410.4375 -398.92591 -127.8635 -103.146 -965.76824 -410.4375 0 16100 -410.44187 -410.44187 222.21792 451.86981 315.16729 -100.38334 -410.44187 0 16132 -410.44849 -410.44849 31.24227 64.732971 57.035128 -28.041289 -410.44849 0 Loop time of 0.0700378 on 1 procs for 38 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.437502576 -410.44848608 -410.44848608 Force two-norm initial, final = 0.895141 0.105948 Force max component initial, final = 0.827759 0.0554505 Final line search alpha, max atom move = 5.70983e-07 3.16613e-08 Iterations, force evaluations = 38 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045123 | 0.045123 | 0.045123 | 0.0 | 64.43 Neigh | 0.017633 | 0.017633 | 0.017633 | 0.0 | 25.18 Comm | 0.0026619 | 0.0026619 | 0.0026619 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.07 Other | | 0.00455 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 43 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 : 16132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16132 -410.50214 -410.50214 -436.04279 -399.60902 87.263615 -995.78295 -410.50214 0 16176 -410.51207 -410.51207 103.7176 120.68819 127.0139 63.450702 -410.51207 0 Loop time of 0.0627069 on 1 procs for 44 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502137536 -410.512072511 -410.512072511 Force two-norm initial, final = 0.954746 0.20174 Force max component initial, final = 0.853129 0.108745 Final line search alpha, max atom move = 1.54941e-07 1.68491e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043752 | 0.043752 | 0.043752 | 0.0 | 69.77 Neigh | 0.012199 | 0.012199 | 0.012199 | 0.0 | 19.45 Comm | 0.0023036 | 0.0023036 | 0.0023036 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.004402 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 16176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16176 -410.54976 -410.54976 -304.00289 -435.45722 221.63506 -698.18652 -410.54976 0 16186 -410.5521 -410.5521 116.93997 257.00941 18.792054 75.018442 -410.5521 0 Loop time of 0.0275161 on 1 procs for 10 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.549764053 -410.552097973 -410.552097973 Force two-norm initial, final = 0.752935 0.251369 Force max component initial, final = 0.597882 0.220091 Final line search alpha, max atom move = 1.85436e-07 4.08128e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022131 | 0.022131 | 0.022131 | 0.0 | 80.43 Neigh | 0.0022616 | 0.0022616 | 0.0022616 | 0.0 | 8.22 Comm | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.002226 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 16186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16186 -410.56815 -410.56815 -149.06818 -267.68929 186.03739 -365.55263 -410.56815 0 16189 -410.56828 -410.56828 81.734766 38.327921 139.39267 67.48371 -410.56828 0 Loop time of 0.020601 on 1 procs for 3 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.568154689 -410.568281599 -410.568281599 Force two-norm initial, final = 0.44623 0.204509 Force max component initial, final = 0.312936 0.119289 Final line search alpha, max atom move = 1.59893e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017282 | 0.017282 | 0.017282 | 0.0 | 83.89 Neigh | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 5.26 Comm | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001607 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 16189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16189 -410.56429 -410.56429 16.58556 -325.89223 381.34523 -5.6963184 -410.56429 0 16200 -410.56729 -410.56729 -138.8867 -470.02703 -153.4179 206.78482 -410.56729 0 16203 -410.56742 -410.56742 112.44549 20.362145 135.78809 181.18624 -410.56742 0 Loop time of 0.0336299 on 1 procs for 14 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.564288369 -410.56742333 -410.56742333 Force two-norm initial, final = 0.458995 0.217005 Force max component initial, final = 0.3264 0.155084 Final line search alpha, max atom move = 2.45975e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024729 | 0.024729 | 0.024729 | 0.0 | 73.53 Neigh | 0.0052302 | 0.0052302 | 0.0052302 | 0.0 | 15.55 Comm | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 3.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002439 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 16203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16203 -410.54825 -410.54825 256.80246 -149.67369 457.1229 462.95818 -410.54825 0 16212 -410.54885 -410.54885 51.203818 36.166821 117.07616 0.36847604 -410.54885 0 Loop time of 0.035836 on 1 procs for 9 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 = -410.548252662 -410.54884846 -410.54884846 Force two-norm initial, final = 0.578536 0.136329 Force max component initial, final = 0.396216 0.100195 Final line search alpha, max atom move = 3.85423e-07 3.86173e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026576 | 0.026576 | 0.026576 | 0.0 | 74.16 Neigh | 0.0050471 | 0.0050471 | 0.0050471 | 0.0 | 14.08 Comm | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002965 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 16212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16212 -410.52043 -410.52043 367.55075 50.391514 480.93885 571.32188 -410.52043 0 16220 -410.52136 -410.52136 52.038135 75.600001 30.240088 50.274315 -410.52136 0 Loop time of 0.03263 on 1 procs for 8 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.52043488 -410.521361042 -410.521361042 Force two-norm initial, final = 0.65572 0.107996 Force max component initial, final = 0.489031 0.0647373 Final line search alpha, max atom move = 1.06998e-06 6.92675e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025141 | 0.025141 | 0.025141 | 0.0 | 77.05 Neigh | 0.0034685 | 0.0034685 | 0.0034685 | 0.0 | 10.63 Comm | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002926 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16220 -410.4889 -410.4889 468.17559 188.51892 401.55588 814.45196 -410.4889 0 16239 -410.49161 -410.49161 60.330694 -3.5485839 11.209941 173.33072 -410.49161 0 Loop time of 0.0557051 on 1 procs for 19 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 = -410.488898717 -410.491612979 -410.491612979 Force two-norm initial, final = 0.815282 0.157276 Force max component initial, final = 0.697306 0.148407 Final line search alpha, max atom move = 2.34684e-07 3.48288e-08 Iterations, force evaluations = 19 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03563 | 0.03563 | 0.03563 | 0.0 | 63.96 Neigh | 0.013919 | 0.013919 | 0.013919 | 0.0 | 24.99 Comm | 0.0022798 | 0.0022798 | 0.0022798 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003834 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 16239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16239 -410.45979 -410.45979 498.14048 129.04158 353.57709 1011.8028 -410.45979 0 16257 -410.46293 -410.46293 75.685891 15.252279 114.11222 97.693175 -410.46293 0 Loop time of 0.047972 on 1 procs for 18 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459792852 -410.462929079 -410.462929079 Force two-norm initial, final = 0.943853 0.142392 Force max component initial, final = 0.866544 0.097768 Final line search alpha, max atom move = 3.84696e-07 3.76109e-08 Iterations, force evaluations = 18 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035654 | 0.035654 | 0.035654 | 0.0 | 74.32 Neigh | 0.0066071 | 0.0066071 | 0.0066071 | 0.0 | 13.77 Comm | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.004004 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 16257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16257 -410.43487 -410.43487 481.03975 131.284 403.24763 908.58763 -410.43487 0 16269 -410.43733 -410.43733 88.451195 72.096346 103.86973 89.387513 -410.43733 0 Loop time of 0.0361888 on 1 procs for 12 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.434871811 -410.437329194 -410.437329194 Force two-norm initial, final = 0.875609 0.148748 Force max component initial, final = 0.778406 0.0890137 Final line search alpha, max atom move = 2.91132e-07 2.59147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02615 | 0.02615 | 0.02615 | 0.0 | 72.26 Neigh | 0.0058351 | 0.0058351 | 0.0058351 | 0.0 | 16.12 Comm | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.00284 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 16269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16269 -410.41463 -410.41463 424.14411 154.60149 325.49586 792.335 -410.41463 0 16281 -410.41731 -410.41731 188.04772 239.9936 20.236785 303.91278 -410.41731 0 Loop time of 0.0304959 on 1 procs for 12 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.414634361 -410.417306272 -410.417306272 Force two-norm initial, final = 0.769973 0.340443 Force max component initial, final = 0.679018 0.260439 Final line search alpha, max atom move = 7.3236e-08 1.90735e-08 Iterations, force evaluations = 12 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024706 | 0.024706 | 0.024706 | 0.0 | 81.01 Neigh | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 7.23 Comm | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002558 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16281 -410.40303 -410.40303 435.13502 299.45875 166.82023 839.12608 -410.40303 0 16294 -410.40567 -410.40567 56.769942 42.557114 50.330331 77.422381 -410.40567 0 Loop time of 0.0300448 on 1 procs for 13 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.403032981 -410.405674638 -410.405674638 Force two-norm initial, final = 0.790944 0.11938 Force max component initial, final = 0.719257 0.0663588 Final line search alpha, max atom move = 4.72629e-07 3.13631e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021959 | 0.021959 | 0.021959 | 0.0 | 73.09 Neigh | 0.004812 | 0.004812 | 0.004812 | 0.0 | 16.02 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002165 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 13 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 : 16294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16294 -410.40164 -410.40164 198.28282 84.277765 113.38397 397.18674 -410.40164 0 16295 -410.40164 -410.40164 198.28282 84.277765 113.38397 397.18674 -410.40164 0 Loop time of 0.0209742 on 1 procs for 1 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.401642262 -410.401642262 -410.401642262 Force two-norm initial, final = 0.378532 0.378532 Force max component initial, final = 0.340548 0.340548 Final line search alpha, max atom move = 5.60082e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017163 | 0.017163 | 0.017163 | 0.0 | 81.83 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 5.62 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001949 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 16295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16295 -410.40749 -410.40749 238.8927 109.4384 97.14389 510.09581 -410.40749 0 16300 -410.40819 -410.40819 77.280006 -409.23154 -161.03378 802.10534 -410.40819 0 16303 -410.40854 -410.40854 86.73357 117.58164 141.51485 1.1042164 -410.40854 0 Loop time of 0.027317 on 1 procs for 8 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.407485102 -410.408538424 -410.408538424 Force two-norm initial, final = 0.467808 0.19045 Force max component initial, final = 0.437357 0.121366 Final line search alpha, max atom move = 3.14312e-07 3.8147e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019836 | 0.019836 | 0.019836 | 0.0 | 72.61 Neigh | 0.0044289 | 0.0044289 | 0.0044289 | 0.0 | 16.21 Comm | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 3.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002068 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 16303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16303 -410.42241 -410.42241 15.300227 104.32215 48.599035 -107.0205 -410.42241 0 16309 -410.42326 -410.42326 117.94729 77.016004 205.78999 71.035882 -410.42326 0 Loop time of 0.0284042 on 1 procs for 6 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.422405508 -410.423258521 -410.423258521 Force two-norm initial, final = 0.201276 0.209829 Force max component initial, final = 0.0917714 0.176462 Final line search alpha, max atom move = 1.73047e-07 3.05362e-08 Iterations, force evaluations = 6 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02085 | 0.02085 | 0.02085 | 0.0 | 73.41 Neigh | 0.004173 | 0.004173 | 0.004173 | 0.0 | 14.69 Comm | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002347 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 16309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16309 -410.44296 -410.44296 -51.640332 23.108444 42.319354 -220.34879 -410.44296 0 16312 -410.44301 -410.44301 35.87744 28.831244 32.586417 46.214658 -410.44301 0 Loop time of 0.0232041 on 1 procs for 3 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.442958083 -410.443009494 -410.443009494 Force two-norm initial, final = 0.218613 0.114631 Force max component initial, final = 0.188934 0.0396289 Final line search alpha, max atom move = 4.81302e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018952 | 0.018952 | 0.018952 | 0.0 | 81.68 Neigh | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 6.40 Comm | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001986 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 16312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16312 -410.46428 -410.46428 -206.45185 -67.108351 -183.77667 -368.47054 -410.46428 0 16319 -410.4666 -410.4666 107.57536 89.646023 277.77762 -44.697565 -410.4666 0 Loop time of 0.0236681 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.464281371 -410.46659803 -410.46659803 Force two-norm initial, final = 0.420862 0.26326 Force max component initial, final = 0.315918 0.238145 Final line search alpha, max atom move = 1.54672e-07 3.68343e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017761 | 0.017761 | 0.017761 | 0.0 | 75.04 Neigh | 0.0033424 | 0.0033424 | 0.0033424 | 0.0 | 14.12 Comm | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001655 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 16319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16319 -410.48958 -410.48958 -177.18915 -24.195361 14.638457 -522.01056 -410.48958 0 16321 -410.4897 -410.4897 136.69354 185.28941 205.94832 18.842888 -410.4897 0 Loop time of 0.021673 on 1 procs for 2 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.489581116 -410.489699138 -410.489699138 Force two-norm initial, final = 0.474909 0.284725 Force max component initial, final = 0.447454 0.176492 Final line search alpha, max atom move = 1.05907e-07 1.86918e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018371 | 0.018371 | 0.018371 | 0.0 | 84.76 Neigh | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 3.45 Comm | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.0019 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 16321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16321 -410.5107 -410.5107 -145.87429 74.782826 -70.643642 -441.76206 -410.5107 0 16333 -410.51561 -410.51561 617.89088 807.35289 226.48065 819.8391 -410.51561 0 Loop time of 0.0364099 on 1 procs for 12 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.510698037 -410.515612971 -410.515612971 Force two-norm initial, final = 0.482468 1.00612 Force max component initial, final = 0.37858 0.702514 Final line search alpha, max atom move = 7.3724e-09 5.17921e-09 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026511 | 0.026511 | 0.026511 | 0.0 | 72.81 Neigh | 0.0057478 | 0.0057478 | 0.0057478 | 0.0 | 15.79 Comm | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002749 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 16333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16333 -410.53743 -410.53743 369.26531 752.6846 -65.690563 420.8019 -410.53743 0 16346 -410.53873 -410.53873 183.81626 251.62426 237.73783 62.086682 -410.53873 0 Loop time of 0.0358019 on 1 procs for 13 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.537426072 -410.53873016 -410.53873016 Force two-norm initial, final = 0.753854 0.304373 Force max component initial, final = 0.64467 0.215478 Final line search alpha, max atom move = 9.25386e-08 1.994e-08 Iterations, force evaluations = 13 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028037 | 0.028037 | 0.028037 | 0.0 | 78.31 Neigh | 0.0038068 | 0.0038068 | 0.0038068 | 0.0 | 10.63 Comm | 0.001152 | 0.001152 | 0.001152 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002772 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 16346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16346 -410.55565 -410.55565 42.587828 337.79472 -27.977934 -182.0533 -410.55565 0 16355 -410.55632 -410.55632 65.747157 108.01595 21.978874 67.246644 -410.55632 0 Loop time of 0.0229809 on 1 procs for 9 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.555651019 -410.55632039 -410.55632039 Force two-norm initial, final = 0.344371 0.125327 Force max component initial, final = 0.289358 0.0925096 Final line search alpha, max atom move = 4.61243e-07 4.26694e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019634 | 0.019634 | 0.019634 | 0.0 | 85.43 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 3.32 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.13 Other | | 0.001889 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 16355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16355 -410.56241 -410.56241 84.817372 394.3853 -193.65893 53.725742 -410.56241 0 16358 -410.56247 -410.56247 60.230868 122.62709 0.076278389 57.989237 -410.56247 0 Loop time of 0.0156291 on 1 procs for 3 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.562413664 -410.562467449 -410.562467449 Force two-norm initial, final = 0.383671 0.129873 Force max component initial, final = 0.337829 0.105021 Final line search alpha, max atom move = 6.45293e-07 6.77692e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013827 | 0.013827 | 0.013827 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001315 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 16358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16358 -410.55111 -410.55111 245.76651 569.19521 -148.23375 316.33808 -410.55111 0 16359 -410.55111 -410.55111 245.76651 569.19521 -148.23375 316.33808 -410.55111 0 Loop time of 0.016129 on 1 procs for 1 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 = -410.55111181 -410.55111181 -410.55111181 Force two-norm initial, final = 0.58226 0.58226 Force max component initial, final = 0.487578 0.487578 Final line search alpha, max atom move = 1.95594e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013956 | 0.013956 | 0.013956 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001289 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 16359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16359 -410.51713 -410.51713 561.12719 1072.3175 -236.75993 847.82395 -410.51713 0 16381 -410.51991 -410.51991 10.87489 62.755832 -29.030815 -1.1003459 -410.51991 0 Loop time of 0.038367 on 1 procs for 22 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.517130736 -410.519907225 -410.519907225 Force two-norm initial, final = 1.21658 0.0645709 Force max component initial, final = 0.918558 0.0537489 Final line search alpha, max atom move = 2.03651e-06 1.0946e-07 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031828 | 0.031828 | 0.031828 | 0.0 | 82.96 Neigh | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 4.90 Comm | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.00339 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 16381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16381 -410.46538 -410.46538 392.23471 488.38324 -64.882703 753.20361 -410.46538 0 16392 -410.46785 -410.46785 109.27274 128.34801 -25.329897 224.80012 -410.46785 0 Loop time of 0.0324891 on 1 procs for 11 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.465377261 -410.467850441 -410.467850441 Force two-norm initial, final = 0.808222 0.237119 Force max component initial, final = 0.645447 0.19264 Final line search alpha, max atom move = 1.51742e-07 2.92316e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024528 | 0.024528 | 0.024528 | 0.0 | 75.49 Neigh | 0.0038419 | 0.0038419 | 0.0038419 | 0.0 | 11.83 Comm | 0.001107 | 0.001107 | 0.001107 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002986 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 16392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16392 -410.39405 -410.39405 506.53494 394.90845 -30.753517 1155.4499 -410.39405 0 16400 -410.39832 -410.39832 -54.649944 -5.1480932 -20.109973 -138.69177 -410.39832 0 16405 -410.39932 -410.39932 144.97577 185.89948 252.587 -3.5591701 -410.39932 0 Loop time of 0.0345669 on 1 procs for 13 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.394050607 -410.399316329 -410.399316329 Force two-norm initial, final = 1.08577 0.28046 Force max component initial, final = 0.990342 0.216613 Final line search alpha, max atom move = 1.19073e-07 2.57928e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025305 | 0.025305 | 0.025305 | 0.0 | 73.21 Neigh | 0.0051355 | 0.0051355 | 0.0051355 | 0.0 | 14.86 Comm | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002828 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 13 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 : 16405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16405 -410.31086 -410.31086 529.69178 263.72913 270.35667 1054.9895 -410.31086 0 16437 -410.31967 -410.31967 71.438142 76.398356 86.784885 51.131184 -410.31967 0 Loop time of 0.051492 on 1 procs for 32 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.310860362 -410.319674472 -410.319674472 Force two-norm initial, final = 1.02865 0.124545 Force max component initial, final = 0.904475 0.0744235 Final line search alpha, max atom move = 7.25615e-07 5.40028e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035663 | 0.035663 | 0.035663 | 0.0 | 69.26 Neigh | 0.0093863 | 0.0093863 | 0.0093863 | 0.0 | 18.23 Comm | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.00447 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18407 ave 18407 max 18407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18407 Ave neighs/atom = 158.681 Neighbor list builds = 21 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16437 -410.22513 -410.22513 428.93933 -12.725096 130.34445 1169.1986 -410.22513 0 16457 -410.23278 -410.23278 78.187519 5.8144606 -16.311335 245.05943 -410.23278 0 Loop time of 0.0438809 on 1 procs for 20 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.225126296 -410.232783123 -410.232783123 Force two-norm initial, final = 1.05848 0.232077 Force max component initial, final = 1.00274 0.21015 Final line search alpha, max atom move = 1.39956e-07 2.94119e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029701 | 0.029701 | 0.029701 | 0.0 | 67.68 Neigh | 0.008348 | 0.008348 | 0.008348 | 0.0 | 19.02 Comm | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.06 Other | | 0.00415 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16457 -410.13655 -410.13655 422.14936 -187.34037 49.480268 1404.3082 -410.13655 0 16472 -410.14337 -410.14337 92.020288 123.25703 121.96558 30.838251 -410.14337 0 Loop time of 0.0408449 on 1 procs for 15 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.136552062 -410.143366799 -410.143366799 Force two-norm initial, final = 1.27198 0.198247 Force max component initial, final = 1.20472 0.10581 Final line search alpha, max atom move = 1.88345e-07 1.99288e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028794 | 0.028794 | 0.028794 | 0.0 | 70.50 Neigh | 0.0056233 | 0.0056233 | 0.0056233 | 0.0 | 13.77 Comm | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.004942 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16472 -410.04908 -410.04908 441.3259 -82.280124 197.0806 1209.1772 -410.04908 0 16487 -410.05785 -410.05785 -5.6183047 71.787343 -133.5426 44.90034 -410.05785 0 Loop time of 0.042762 on 1 procs for 15 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.049079548 -410.05785434 -410.05785434 Force two-norm initial, final = 1.13283 0.206872 Force max component initial, final = 1.03764 0.114623 Final line search alpha, max atom move = 1.66402e-07 1.90735e-08 Iterations, force evaluations = 15 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031752 | 0.031752 | 0.031752 | 0.0 | 74.25 Neigh | 0.0059471 | 0.0059471 | 0.0059471 | 0.0 | 13.91 Comm | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003525 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 16487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16487 -410.04662 -410.04662 27.61771 90.751027 -167.60985 159.71196 -410.04662 0 16488 -410.04662 -410.04662 27.61771 90.751027 -167.60985 159.71196 -410.04662 0 Loop time of 0.0190551 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.046620687 -410.046620687 -410.046620687 Force two-norm initial, final = 0.276476 0.276476 Force max component initial, final = 0.14389 0.14389 Final line search alpha, max atom move = 1.32556e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016126 | 0.016126 | 0.016126 | 0.0 | 84.63 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 3.84 Comm | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.07 Other | | 0.001621 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16488 -409.96113 -409.96113 412.77793 -22.532562 -95.016937 1355.8833 -409.96113 0 16500 -409.97293 -409.97293 -116.8087 -95.308506 -114.84832 -140.26926 -409.97293 0 16557 -409.98783 -409.98783 28.444075 51.764614 26.9788 6.588812 -409.98783 0 Loop time of 0.0979869 on 1 procs for 69 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.961130277 -409.98783176 -409.98783176 Force two-norm initial, final = 1.25587 0.0911444 Force max component initial, final = 1.164 0.0444618 Final line search alpha, max atom move = 8.57972e-07 3.8147e-08 Iterations, force evaluations = 69 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066389 | 0.066389 | 0.066389 | 0.0 | 67.75 Neigh | 0.019347 | 0.019347 | 0.019347 | 0.0 | 19.74 Comm | 0.0046799 | 0.0046799 | 0.0046799 | 0.0 | 4.78 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.08 Other | | 0.007472 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 16557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16557 -409.9293 -409.9293 391.80141 65.41783 72.885333 1037.1011 -409.9293 0 16580 -409.93386 -409.93386 145.16125 93.31299 92.967395 249.20336 -409.93386 0 Loop time of 0.0551469 on 1 procs for 23 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.929301859 -409.933863979 -409.933863979 Force two-norm initial, final = 0.936959 0.247089 Force max component initial, final = 0.890702 0.214004 Final line search alpha, max atom move = 1.78254e-07 3.8147e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036154 | 0.036154 | 0.036154 | 0.0 | 65.56 Neigh | 0.012775 | 0.012775 | 0.012775 | 0.0 | 23.17 Comm | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003934 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16580 -409.89138 -409.89138 422.61979 87.271224 107.65976 1072.9284 -409.89138 0 16599 -409.8945 -409.8945 85.806574 164.93693 35.045417 57.437379 -409.8945 0 Loop time of 0.045527 on 1 procs for 19 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.891383443 -409.894500639 -409.894500639 Force two-norm initial, final = 0.951647 0.171525 Force max component initial, final = 0.921721 0.141758 Final line search alpha, max atom move = 2.19083e-07 3.10568e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028381 | 0.028381 | 0.028381 | 0.0 | 62.34 Neigh | 0.012089 | 0.012089 | 0.012089 | 0.0 | 26.55 Comm | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.003269 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 28 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 : 16599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16599 -409.86489 -409.86489 246.8732 82.794384 20.265532 637.55968 -409.86489 0 16600 -409.86491 -409.86491 -189.28962 -241.95517 -273.64964 -52.26406 -409.86491 0 16619 -409.86779 -409.86779 31.300399 -7.2656619 112.49948 -11.332625 -409.86779 0 Loop time of 0.039145 on 1 procs for 20 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.864888173 -409.867786016 -409.867786016 Force two-norm initial, final = 0.56994 0.15937 Force max component initial, final = 0.54788 0.0967085 Final line search alpha, max atom move = 3.94453e-07 3.8147e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027484 | 0.027484 | 0.027484 | 0.0 | 70.21 Neigh | 0.0075324 | 0.0075324 | 0.0075324 | 0.0 | 19.24 Comm | 0.001462 | 0.001462 | 0.001462 | 0.0 | 3.73 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002621 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16619 -409.8489 -409.8489 83.991209 -150.05903 77.78761 324.24505 -409.8489 0 16632 -409.8499 -409.8499 52.714284 66.654817 -54.880895 146.36893 -409.8499 0 Loop time of 0.035032 on 1 procs for 13 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.848895287 -409.849895177 -409.849895177 Force two-norm initial, final = 0.331443 0.156097 Force max component initial, final = 0.278701 0.125798 Final line search alpha, max atom move = 2.99548e-07 3.76826e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024909 | 0.024909 | 0.024909 | 0.0 | 71.10 Neigh | 0.0051463 | 0.0051463 | 0.0051463 | 0.0 | 14.69 Comm | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.003789 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16632 -409.83713 -409.83713 56.885101 -75.974304 -92.269151 338.89876 -409.83713 0 16655 -409.84025 -409.84025 11.605335 -1.8695798 14.277641 22.407943 -409.84025 0 Loop time of 0.0450659 on 1 procs for 23 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.837131443 -409.840252953 -409.840252953 Force two-norm initial, final = 0.318759 0.0457536 Force max component initial, final = 0.291299 0.0192585 Final line search alpha, max atom move = 3.96157e-06 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028483 | 0.028483 | 0.028483 | 0.0 | 63.20 Neigh | 0.011798 | 0.011798 | 0.011798 | 0.0 | 26.18 Comm | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.07 Other | | 0.002926 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 16655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16655 -409.83395 -409.83395 -0.86141491 -89.413126 -13.121209 99.95009 -409.83395 0 16656 -409.83395 -409.83395 -0.86141491 -89.413126 -13.121209 99.95009 -409.83395 0 Loop time of 0.0161049 on 1 procs for 1 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 = -409.833947998 -409.833947998 -409.833947998 Force two-norm initial, final = 0.124162 0.124162 Force max component initial, final = 0.085915 0.085915 Final line search alpha, max atom move = 4.44009e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013641 | 0.013641 | 0.013641 | 0.0 | 84.70 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 4.56 Comm | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001248 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 16656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16656 -409.83374 -409.83374 -1.9259428 -85.108968 -22.289723 101.62086 -409.83374 0 16658 -409.83374 -409.83374 5.5545599 8.8646187 16.982313 -9.1832519 -409.83374 0 Loop time of 0.020102 on 1 procs for 2 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.833739565 -409.833742515 -409.833742515 Force two-norm initial, final = 0.123991 0.0479833 Force max component initial, final = 0.0873511 0.0145978 Final line search alpha, max atom move = 3.09798e-06 4.52237e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016719 | 0.016719 | 0.016719 | 0.0 | 83.17 Neigh | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 4.78 Comm | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.00179 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 16658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16658 -409.83954 -409.83954 16.811878 105.1745 26.243728 -80.982589 -409.83954 0 16669 -409.83991 -409.83991 1.7358199 76.517095 -95.623113 24.313478 -409.83991 0 Loop time of 0.0265961 on 1 procs for 11 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.83954343 -409.839906254 -409.839906254 Force two-norm initial, final = 0.12285 0.113871 Force max component initial, final = 0.0904053 0.0821889 Final line search alpha, max atom move = 9.39825e-07 7.72432e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020747 | 0.020747 | 0.020747 | 0.0 | 78.01 Neigh | 0.003067 | 0.003067 | 0.003067 | 0.0 | 11.53 Comm | 0.000844 | 0.000844 | 0.000844 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001919 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 16669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16669 -409.8514 -409.8514 5.8552136 231.60436 -74.445896 -139.59283 -409.8514 0 16672 -409.85144 -409.85144 53.584662 29.996044 75.876386 54.881556 -409.85144 0 Loop time of 0.0165551 on 1 procs for 3 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.851400625 -409.851441216 -409.851441216 Force two-norm initial, final = 0.247341 0.100024 Force max component initial, final = 0.199083 0.0652273 Final line search alpha, max atom move = 6.84313e-07 4.46359e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014021 | 0.014021 | 0.014021 | 0.0 | 84.69 Neigh | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 4.56 Comm | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001273 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 16672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16672 -409.86848 -409.86848 16.767753 188.23796 97.945212 -235.87991 -409.86848 0 16685 -409.86922 -409.86922 59.071635 9.002341 53.500346 114.71222 -409.86922 0 Loop time of 0.0355899 on 1 procs for 13 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.868478425 -409.86921542 -409.86921542 Force two-norm initial, final = 0.29402 0.117251 Force max component initial, final = 0.202751 0.0986148 Final line search alpha, max atom move = 6.69471e-07 6.60197e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02635 | 0.02635 | 0.02635 | 0.0 | 74.04 Neigh | 0.0046568 | 0.0046568 | 0.0046568 | 0.0 | 13.08 Comm | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.003402 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 16685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16685 -409.89286 -409.89286 -59.714646 112.33288 61.88008 -353.3569 -409.89286 0 16693 -409.89374 -409.89374 56.989646 83.862076 43.589781 43.51708 -409.89374 0 Loop time of 0.0245092 on 1 procs for 8 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.892861266 -409.893741407 -409.893741407 Force two-norm initial, final = 0.35048 0.109057 Force max component initial, final = 0.303711 0.0720677 Final line search alpha, max atom move = 8.77854e-07 6.3265e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018022 | 0.018022 | 0.018022 | 0.0 | 73.53 Neigh | 0.0038316 | 0.0038316 | 0.0038316 | 0.0 | 15.63 Comm | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.001806 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 16693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16693 -409.92558 -409.92558 -165.70346 99.537384 28.198308 -624.84607 -409.92558 0 16700 -409.92778 -409.92778 -79.940513 -170.44388 -117.89014 48.512487 -409.92778 0 16705 -409.92854 -409.92854 62.845454 13.181151 71.352948 104.00226 -409.92854 0 Loop time of 0.0328331 on 1 procs for 12 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.925581515 -409.928536778 -409.928536778 Force two-norm initial, final = 0.571183 0.128853 Force max component initial, final = 0.53699 0.0893892 Final line search alpha, max atom move = 4.4076e-07 3.93992e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022216 | 0.022216 | 0.022216 | 0.0 | 67.66 Neigh | 0.0067091 | 0.0067091 | 0.0067091 | 0.0 | 20.43 Comm | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 4.86 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002265 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 16705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16705 -409.97272 -409.97272 -259.53806 -28.759595 24.882821 -774.7374 -409.97272 0 16712 -409.97487 -409.97487 140.91769 199.93379 160.84121 61.978071 -409.97487 0 Loop time of 0.030071 on 1 procs for 7 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.972716692 -409.974870034 -409.974870034 Force two-norm initial, final = 0.69631 0.2467 Force max component initial, final = 0.665631 0.171719 Final line search alpha, max atom move = 1.06843e-07 1.8347e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02256 | 0.02256 | 0.02256 | 0.0 | 75.02 Neigh | 0.004108 | 0.004108 | 0.004108 | 0.0 | 13.66 Comm | 0.001056 | 0.001056 | 0.001056 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002322 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 16712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16712 -410.02822 -410.02822 -212.67378 181.8027 94.355253 -914.17928 -410.02822 0 16748 -410.04036 -410.04036 180.67862 217.42104 239.97647 84.638359 -410.04036 0 Loop time of 0.0682001 on 1 procs for 36 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 = -410.028219248 -410.04036262 -410.04036262 Force two-norm initial, final = 0.854643 0.292462 Force max component initial, final = 0.785157 0.206016 Final line search alpha, max atom move = 9.25824e-08 1.90735e-08 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049931 | 0.049931 | 0.049931 | 0.0 | 73.21 Neigh | 0.010635 | 0.010635 | 0.010635 | 0.0 | 15.59 Comm | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.005217 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 23 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 : 16748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16748 -410.10899 -410.10899 -180.99703 308.12888 154.44458 -1005.5646 -410.10899 0 16757 -410.11374 -410.11374 52.624391 125.31191 47.72354 -15.162278 -410.11374 0 Loop time of 0.0303562 on 1 procs for 9 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.108987415 -410.113742994 -410.113742994 Force two-norm initial, final = 0.96131 0.161332 Force max component initial, final = 0.863208 0.107517 Final line search alpha, max atom move = 3.54798e-07 3.8147e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023001 | 0.023001 | 0.023001 | 0.0 | 75.77 Neigh | 0.0040462 | 0.0040462 | 0.0040462 | 0.0 | 13.33 Comm | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002268 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 16757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16757 -410.1849 -410.1849 -304.56383 232.29438 -39.712121 -1106.2737 -410.1849 0 16765 -410.19211 -410.19211 61.421459 230.36622 -118.31473 72.212882 -410.19211 0 Loop time of 0.0310569 on 1 procs for 8 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.184904167 -410.192113677 -410.192113677 Force two-norm initial, final = 1.01887 0.282088 Force max component initial, final = 0.949404 0.197586 Final line search alpha, max atom move = 1.05124e-07 2.07709e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023618 | 0.023618 | 0.023618 | 0.0 | 76.05 Neigh | 0.0041771 | 0.0041771 | 0.0041771 | 0.0 | 13.45 Comm | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002255 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 16765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16765 -410.26315 -410.26315 -317.23511 260.93634 -194.38593 -1018.2558 -410.26315 0 16795 -410.28154 -410.28154 110.23872 -18.191617 71.242013 277.66576 -410.28154 0 Loop time of 0.064563 on 1 procs for 30 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.263145264 -410.281535594 -410.281535594 Force two-norm initial, final = 0.965667 0.264997 Force max component initial, final = 0.873533 0.238288 Final line search alpha, max atom move = 1.32229e-07 3.15087e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044615 | 0.044615 | 0.044615 | 0.0 | 69.10 Neigh | 0.012629 | 0.012629 | 0.012629 | 0.0 | 19.56 Comm | 0.0023437 | 0.0023437 | 0.0023437 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.004924 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16795 -410.35448 -410.35448 -324.5306 -135.76852 18.637806 -856.46108 -410.35448 0 16800 -410.35879 -410.35879 -15.725572 752.40474 208.48872 -1008.0702 -410.35879 0 16802 -410.35922 -410.35922 148.75649 183.23359 96.288774 166.74711 -410.35922 0 Loop time of 0.0292501 on 1 procs for 7 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.354482649 -410.359222497 -410.359222497 Force two-norm initial, final = 0.808114 0.267741 Force max component initial, final = 0.73434 0.157041 Final line search alpha, max atom move = 1.02294e-07 1.60644e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022097 | 0.022097 | 0.022097 | 0.0 | 75.55 Neigh | 0.003855 | 0.003855 | 0.003855 | 0.0 | 13.18 Comm | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 3.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002301 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 16802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16802 -410.4198 -410.4198 -307.21872 -117.6251 65.29185 -869.32292 -410.4198 0 16821 -410.43646 -410.43646 180.04057 295.09214 131.26291 113.76665 -410.43646 0 Loop time of 0.047281 on 1 procs for 19 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.419798866 -410.436455892 -410.436455892 Force two-norm initial, final = 0.825351 0.319931 Force max component initial, final = 0.745069 0.252782 Final line search alpha, max atom move = 6.25187e-08 1.58036e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032543 | 0.032543 | 0.032543 | 0.0 | 68.83 Neigh | 0.0094907 | 0.0094907 | 0.0094907 | 0.0 | 20.07 Comm | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003417 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 19 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 : 16821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16821 -410.48809 -410.48809 -293.97621 -179.45083 141.34768 -843.82548 -410.48809 0 16874 -410.51393 -410.51393 65.05816 38.342338 89.796982 67.035161 -410.51393 0 Loop time of 0.0811679 on 1 procs for 53 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488088109 -410.513933136 -410.513933136 Force two-norm initial, final = 0.81346 0.141396 Force max component initial, final = 0.72286 0.0768792 Final line search alpha, max atom move = 4.96194e-07 3.8147e-08 Iterations, force evaluations = 53 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058737 | 0.058737 | 0.058737 | 0.0 | 72.36 Neigh | 0.013061 | 0.013061 | 0.013061 | 0.0 | 16.09 Comm | 0.0028925 | 0.0028925 | 0.0028925 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.08 Other | | 0.00641 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16874 -410.55789 -410.55789 -387.99797 -565.96549 176.93569 -774.96411 -410.55789 0 16882 -410.55985 -410.55985 163.53195 93.292453 196.81179 200.49162 -410.55985 0 Loop time of 0.024364 on 1 procs for 8 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.557892227 -410.55984967 -410.55984967 Force two-norm initial, final = 0.85912 0.268355 Force max component initial, final = 0.663562 0.171675 Final line search alpha, max atom move = 1.11103e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018688 | 0.018688 | 0.018688 | 0.0 | 76.70 Neigh | 0.0030172 | 0.0030172 | 0.0030172 | 0.0 | 12.38 Comm | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001799 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16882 -410.5812 -410.5812 -138.73129 -480.08162 362.58791 -298.70016 -410.5812 0 16893 -410.58339 -410.58339 14.75607 -4.8881162 34.072499 15.083828 -410.58339 0 Loop time of 0.0330601 on 1 procs for 11 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.581195946 -410.583390204 -410.583390204 Force two-norm initial, final = 0.600975 0.115582 Force max component initial, final = 0.4109 0.0291489 Final line search alpha, max atom move = 6.54348e-07 1.90735e-08 Iterations, force evaluations = 11 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02776 | 0.02776 | 0.02776 | 0.0 | 83.97 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 4.36 Comm | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002845 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16893 -410.58462 -410.58462 -69.197763 -420.69358 309.42177 -96.321482 -410.58462 0 16896 -410.58471 -410.58471 145.47298 112.44739 180.06041 143.91114 -410.58471 0 Loop time of 0.0183899 on 1 procs for 3 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.584617049 -410.584709505 -410.584709505 Force two-norm initial, final = 0.466077 0.242395 Force max component initial, final = 0.360027 0.154034 Final line search alpha, max atom move = 1.23826e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01625 | 0.01625 | 0.01625 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.001606 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 16896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16896 -410.5692 -410.5692 303.10058 -52.316262 543.97693 417.64106 -410.5692 0 16900 -410.56935 -410.56935 -128.54929 -455.69706 -33.177773 103.22697 -410.56935 0 16906 -410.57014 -410.57014 75.134344 127.6933 83.568577 14.141152 -410.57014 0 Loop time of 0.0242279 on 1 procs for 10 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.569197182 -410.570138654 -410.570138654 Force two-norm initial, final = 0.604511 0.149766 Force max component initial, final = 0.46546 0.109309 Final line search alpha, max atom move = 3.48984e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019309 | 0.019309 | 0.019309 | 0.0 | 79.70 Neigh | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 9.04 Comm | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 3.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001869 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16906 -410.54452 -410.54452 423.74042 176.3631 497.48572 597.37244 -410.54452 0 16914 -410.54544 -410.54544 114.02761 -61.199003 210.5809 192.70092 -410.54544 0 Loop time of 0.026407 on 1 procs for 8 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.544519151 -410.545437388 -410.545437388 Force two-norm initial, final = 0.69422 0.265039 Force max component initial, final = 0.511232 0.18025 Final line search alpha, max atom move = 1.05817e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019214 | 0.019214 | 0.019214 | 0.0 | 72.76 Neigh | 0.0042951 | 0.0042951 | 0.0042951 | 0.0 | 16.27 Comm | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.001945 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16914 -410.51511 -410.51511 561.03155 83.671644 628.55603 970.86696 -410.51511 0 16924 -410.51687 -410.51687 52.229207 87.932198 66.197564 2.5578586 -410.51687 0 Loop time of 0.0270619 on 1 procs for 10 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.515110561 -410.516867317 -410.516867317 Force two-norm initial, final = 1.00405 0.14198 Force max component initial, final = 0.831061 0.0753156 Final line search alpha, max atom move = 5.06495e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019676 | 0.019676 | 0.019676 | 0.0 | 72.71 Neigh | 0.0045204 | 0.0045204 | 0.0045204 | 0.0 | 16.70 Comm | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.001871 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 16924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16924 -410.48588 -410.48588 514.58912 237.85834 447.05135 858.85766 -410.48588 0 16938 -410.48948 -410.48948 45.73519 62.699826 53.73055 20.775193 -410.48948 0 Loop time of 0.033849 on 1 procs for 14 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.485877188 -410.489477136 -410.489477136 Force two-norm initial, final = 0.870215 0.116114 Force max component initial, final = 0.735462 0.0537138 Final line search alpha, max atom move = 7.03234e-07 3.77734e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021886 | 0.021886 | 0.021886 | 0.0 | 64.66 Neigh | 0.0084186 | 0.0084186 | 0.0084186 | 0.0 | 24.87 Comm | 0.001332 | 0.001332 | 0.001332 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002189 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 20 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 : 16938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16938 -410.46071 -410.46071 466.81555 177.70205 373.74305 849.00154 -410.46071 0 16963 -410.46513 -410.46513 55.655493 23.295708 53.628892 90.041878 -410.46513 0 Loop time of 0.0506871 on 1 procs for 25 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460712848 -410.465126307 -410.465126307 Force two-norm initial, final = 0.843243 0.120769 Force max component initial, final = 0.727283 0.0771309 Final line search alpha, max atom move = 4.32769e-07 3.33799e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036394 | 0.036394 | 0.036394 | 0.0 | 71.80 Neigh | 0.0084634 | 0.0084634 | 0.0084634 | 0.0 | 16.70 Comm | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.10 Other | | 0.003945 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 16963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16963 -410.44258 -410.44258 398.70984 102.82676 293.7028 799.59995 -410.44258 0 16979 -410.44521 -410.44521 67.131569 61.409764 71.576243 68.408701 -410.44521 0 Loop time of 0.0357978 on 1 procs for 16 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.442583477 -410.445210167 -410.445210167 Force two-norm initial, final = 0.760415 0.136153 Force max component initial, final = 0.685184 0.0613521 Final line search alpha, max atom move = 4.03154e-07 2.47343e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02366 | 0.02366 | 0.02366 | 0.0 | 66.09 Neigh | 0.0083554 | 0.0083554 | 0.0083554 | 0.0 | 23.34 Comm | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002353 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 16979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16979 -410.43091 -410.43091 314.91242 113.29946 226.48373 604.95405 -410.43091 0 16980 -410.43091 -410.43091 314.91242 113.29946 226.48373 604.95405 -410.43091 0 Loop time of 0.0178668 on 1 procs for 1 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4309071 -410.4309071 -410.4309071 Force two-norm initial, final = 0.586857 0.586857 Force max component initial, final = 0.518527 0.518527 Final line search alpha, max atom move = 1.8392e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015067 | 0.015067 | 0.015067 | 0.0 | 84.33 Neigh | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 4.11 Comm | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001509 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 16980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16980 -410.42592 -410.42592 465.01004 148.19311 294.99966 951.83734 -410.42592 0 16987 -410.42831 -410.42831 261.8658 156.14607 170.06929 459.38204 -410.42831 0 Loop time of 0.028862 on 1 procs for 7 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.425916565 -410.428311909 -410.428311909 Force two-norm initial, final = 0.889018 0.466669 Force max component initial, final = 0.815853 0.393727 Final line search alpha, max atom move = 4.14269e-08 1.63109e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020113 | 0.020113 | 0.020113 | 0.0 | 69.69 Neigh | 0.0054662 | 0.0054662 | 0.0054662 | 0.0 | 18.94 Comm | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002187 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 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 : 16987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16987 -410.434 -410.434 305.11068 181.41758 150.70361 583.21084 -410.434 0 16988 -410.434 -410.434 305.11068 181.41758 150.70361 583.21084 -410.434 0 Loop time of 0.015435 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.433996927 -410.433996927 -410.433996927 Force two-norm initial, final = 0.565368 0.565368 Force max component initial, final = 0.49998 0.49998 Final line search alpha, max atom move = 3.81485e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012671 | 0.012671 | 0.012671 | 0.0 | 82.10 Neigh | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 6.06 Comm | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001277 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 16988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16988 -410.44796 -410.44796 242.01753 177.97842 47.89476 500.17942 -410.44796 0 17000 -410.45041 -410.45041 -46.458946 96.872407 -247.14515 10.895901 -410.45041 0 17003 -410.4505 -410.4505 104.49502 113.36069 96.104375 104.02 -410.4505 0 Loop time of 0.0386031 on 1 procs for 15 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.447959355 -410.450504865 -410.450504865 Force two-norm initial, final = 0.502995 0.19373 Force max component initial, final = 0.428798 0.097192 Final line search alpha, max atom move = 1.96246e-07 1.90735e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030081 | 0.030081 | 0.030081 | 0.0 | 77.92 Neigh | 0.003861 | 0.003861 | 0.003861 | 0.0 | 10.00 Comm | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 3.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.003309 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 17003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17003 -410.46969 -410.46969 -62.842744 61.66244 -80.597488 -169.59319 -410.46969 0 17018 -410.47111 -410.47111 44.06306 7.9831027 8.2926335 115.91344 -410.47111 0 Loop time of 0.0520689 on 1 procs for 15 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 = -410.469688254 -410.471108478 -410.471108478 Force two-norm initial, final = 0.250275 0.109641 Force max component initial, final = 0.145403 0.0993854 Final line search alpha, max atom move = 8.7254e-07 8.67177e-08 Iterations, force evaluations = 15 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036204 | 0.036204 | 0.036204 | 0.0 | 69.53 Neigh | 0.0098357 | 0.0098357 | 0.0098357 | 0.0 | 18.89 Comm | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.08 Other | | 0.004103 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 17018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17018 -410.49259 -410.49259 -205.53751 -90.612886 -235.97376 -290.0259 -410.49259 0 17025 -410.4936 -410.4936 77.314882 86.48545 179.33161 -33.872416 -410.4936 0 Loop time of 0.0307131 on 1 procs for 7 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.492586385 -410.493602375 -410.493602375 Force two-norm initial, final = 0.361979 0.182333 Force max component initial, final = 0.248635 0.15373 Final line search alpha, max atom move = 2.41224e-07 3.70833e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024199 | 0.024199 | 0.024199 | 0.0 | 78.79 Neigh | 0.0028601 | 0.0028601 | 0.0028601 | 0.0 | 9.31 Comm | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002608 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 17025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17025 -410.51504 -410.51504 -221.87203 -45.535188 -116.27576 -503.80514 -410.51504 0 17028 -410.51519 -410.51519 37.898089 66.306221 47.472312 -0.084264961 -410.51519 0 Loop time of 0.0206211 on 1 procs for 3 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51504053 -410.51518608 -410.51518608 Force two-norm initial, final = 0.469925 0.165387 Force max component initial, final = 0.431814 0.0568184 Final line search alpha, max atom move = 3.35692e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01709 | 0.01709 | 0.01709 | 0.0 | 82.88 Neigh | 0.001153 | 0.001153 | 0.001153 | 0.0 | 5.59 Comm | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001702 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 17028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17028 -410.5336 -410.5336 -263.36325 -71.352251 -265.68861 -453.04888 -410.5336 0 17042 -410.5382 -410.5382 15.103907 -23.997567 48.130182 21.179107 -410.5382 0 Loop time of 0.0356829 on 1 procs for 14 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533598966 -410.538204843 -410.538204843 Force two-norm initial, final = 0.534455 0.0783892 Force max component initial, final = 0.388236 0.0412401 Final line search alpha, max atom move = 1.85e-06 7.62939e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026263 | 0.026263 | 0.026263 | 0.0 | 73.60 Neigh | 0.004797 | 0.004797 | 0.004797 | 0.0 | 13.44 Comm | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.003368 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17042 -410.55593 -410.55593 -249.51108 -107.32687 -277.91023 -363.29615 -410.55593 0 17051 -410.55724 -410.55724 33.159124 27.927157 -45.968738 117.51895 -410.55724 0 Loop time of 0.0339921 on 1 procs for 9 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.555933814 -410.557235332 -410.557235332 Force two-norm initial, final = 0.43379 0.133158 Force max component initial, final = 0.311258 0.100683 Final line search alpha, max atom move = 4.24447e-07 4.27347e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024216 | 0.024216 | 0.024216 | 0.0 | 71.24 Neigh | 0.0058119 | 0.0058119 | 0.0058119 | 0.0 | 17.10 Comm | 0.001219 | 0.001219 | 0.001219 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002723 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17051 -410.56967 -410.56967 -107.97652 108.08175 -335.55842 -96.452908 -410.56967 0 17053 -410.56975 -410.56975 120.86784 208.61299 30.396623 123.59389 -410.56975 0 Loop time of 0.0163589 on 1 procs for 2 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.569674609 -410.569746 -410.569746 Force two-norm initial, final = 0.326981 0.229421 Force max component initial, final = 0.287435 0.178655 Final line search alpha, max atom move = 1.76373e-07 3.151e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014465 | 0.014465 | 0.014465 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001399 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17053 -410.57083 -410.57083 164.35027 512.70459 -182.358 162.70421 -410.57083 0 17056 -410.57094 -410.57094 99.389688 164.76417 34.228053 99.176842 -410.57094 0 Loop time of 0.016633 on 1 procs for 3 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.570828825 -410.570936357 -410.570936357 Force two-norm initial, final = 0.494169 0.188427 Force max component initial, final = 0.439103 0.141081 Final line search alpha, max atom move = 2.12775e-07 3.00185e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014758 | 0.014758 | 0.014758 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001384 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 17056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17056 -410.55497 -410.55497 325.96631 652.18289 -97.726414 423.44247 -410.55497 0 17057 -410.55497 -410.55497 325.96631 652.18289 -97.726414 423.44247 -410.55497 0 Loop time of 0.019393 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.554966549 -410.554966549 -410.554966549 Force two-norm initial, final = 0.677172 0.677172 Force max component initial, final = 0.558583 0.558583 Final line search alpha, max atom move = 1.70731e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016974 | 0.016974 | 0.016974 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001837 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17057 -410.51669 -410.51669 681.8789 1191.5772 -167.6545 1021.714 -410.51669 0 17071 -410.51904 -410.51904 34.966916 170.82337 -85.194477 19.271856 -410.51904 0 Loop time of 0.0302091 on 1 procs for 14 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51668877 -410.519038758 -410.519038758 Force two-norm initial, final = 1.37357 0.168632 Force max component initial, final = 1.02057 0.146302 Final line search alpha, max atom move = 4.29425e-07 6.28258e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022465 | 0.022465 | 0.022465 | 0.0 | 74.36 Neigh | 0.0042217 | 0.0042217 | 0.0042217 | 0.0 | 13.97 Comm | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002376 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 11 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 : 17071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17071 -410.46 -410.46 447.91346 614.42663 -107.24647 836.56021 -410.46 0 17085 -410.46346 -410.46346 99.378704 -29.339965 198.84724 128.62883 -410.46346 0 Loop time of 0.030513 on 1 procs for 14 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459995972 -410.463464705 -410.463464705 Force two-norm initial, final = 0.929885 0.211064 Force max component initial, final = 0.716827 0.170489 Final line search alpha, max atom move = 2.20265e-07 3.75527e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02321 | 0.02321 | 0.02321 | 0.0 | 76.07 Neigh | 0.0038278 | 0.0038278 | 0.0038278 | 0.0 | 12.54 Comm | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00237 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 17085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17085 -410.38644 -410.38644 518.96767 237.68441 207.2888 1111.9298 -410.38644 0 17100 -410.39139 -410.39139 35.017843 -192.99326 -44.004466 342.05126 -410.39139 0 17110 -410.39218 -410.39218 71.658097 105.27557 -5.9500718 115.64879 -410.39218 0 Loop time of 0.048373 on 1 procs for 25 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 = -410.386437383 -410.392179238 -410.392179238 Force two-norm initial, final = 1.03944 0.142529 Force max component initial, final = 0.953013 0.099114 Final line search alpha, max atom move = 3.8488e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032539 | 0.032539 | 0.032539 | 0.0 | 67.27 Neigh | 0.010078 | 0.010078 | 0.010078 | 0.0 | 20.83 Comm | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 4.01 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003758 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 23 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 : 17110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17110 -410.30239 -410.30239 472.75688 178.27167 27.671388 1212.3276 -410.30239 0 17137 -410.30967 -410.30967 125.36459 103.51279 70.234041 202.34694 -410.30967 0 Loop time of 0.044915 on 1 procs for 27 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.302392289 -410.309669538 -410.309669538 Force two-norm initial, final = 1.10561 0.220159 Force max component initial, final = 1.0394 0.173459 Final line search alpha, max atom move = 2.19625e-07 3.80959e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031524 | 0.031524 | 0.031524 | 0.0 | 70.19 Neigh | 0.008239 | 0.008239 | 0.008239 | 0.0 | 18.34 Comm | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003391 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17137 -410.21421 -410.21421 500.509 13.62536 127.49106 1360.4106 -410.21421 0 17164 -410.22135 -410.22135 11.226391 93.116446 -64.764759 5.3274848 -410.22135 0 Loop time of 0.0496881 on 1 procs for 27 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.2142112 -410.221345561 -410.221345561 Force two-norm initial, final = 1.22497 0.127622 Force max component initial, final = 1.16668 0.0799128 Final line search alpha, max atom move = 4.77358e-07 3.8147e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033117 | 0.033117 | 0.033117 | 0.0 | 66.65 Neigh | 0.010886 | 0.010886 | 0.010886 | 0.0 | 21.91 Comm | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.003627 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17164 -410.12576 -410.12576 366.07649 -95.571874 8.5929253 1185.2084 -410.12576 0 17181 -410.1311 -410.1311 46.523286 91.915323 -27.92131 75.575845 -410.1311 0 Loop time of 0.038034 on 1 procs for 17 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.125762078 -410.131100693 -410.131100693 Force two-norm initial, final = 1.06185 0.158831 Force max component initial, final = 1.01684 0.0789028 Final line search alpha, max atom move = 4.83468e-07 3.8147e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027451 | 0.027451 | 0.027451 | 0.0 | 72.18 Neigh | 0.0060992 | 0.0060992 | 0.0060992 | 0.0 | 16.04 Comm | 0.001394 | 0.001394 | 0.001394 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.003062 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17181 -410.03645 -410.03645 409.01692 -109.03874 49.552767 1286.5367 -410.03645 0 17193 -410.04576 -410.04576 54.763716 81.802074 46.658119 35.830954 -410.04576 0 Loop time of 0.0312688 on 1 procs for 12 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.036448168 -410.045757055 -410.045757055 Force two-norm initial, final = 1.18695 0.173792 Force max component initial, final = 1.10409 0.0702441 Final line search alpha, max atom move = 2.71531e-07 1.90735e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024816 | 0.024816 | 0.024816 | 0.0 | 79.36 Neigh | 0.0026939 | 0.0026939 | 0.0026939 | 0.0 | 8.62 Comm | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.002695 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 17193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17193 -410.03825 -410.03825 75.439327 94.551915 22.433399 109.33267 -410.03825 0 17194 -410.03825 -410.03825 75.439327 94.551915 22.433399 109.33267 -410.03825 0 Loop time of 0.0212259 on 1 procs for 1 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.038246797 -410.038246797 -410.038246797 Force two-norm initial, final = 0.205737 0.205737 Force max component initial, final = 0.0938597 0.0938597 Final line search alpha, max atom move = 2.03213e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017554 | 0.017554 | 0.017554 | 0.0 | 82.70 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 5.41 Comm | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001874 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 17194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17194 -409.95385 -409.95385 464.62067 -10.49053 89.107019 1315.2455 -409.95385 0 17200 -409.96185 -409.96185 167.69884 -358.63059 -264.54148 1126.2686 -409.96185 0 17266 -409.97973 -409.97973 122.41302 173.12764 14.339211 179.7722 -409.97973 0 Loop time of 0.103205 on 1 procs for 72 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.953846063 -409.979734427 -409.979734427 Force two-norm initial, final = 1.21838 0.218225 Force max component initial, final = 1.12911 0.154317 Final line search alpha, max atom move = 1.30804e-07 2.01854e-08 Iterations, force evaluations = 72 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067059 | 0.067059 | 0.067059 | 0.0 | 64.98 Neigh | 0.024996 | 0.024996 | 0.024996 | 0.0 | 24.22 Comm | 0.0040596 | 0.0040596 | 0.0040596 | 0.0 | 3.93 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.08 Other | | 0.006994 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17266 -409.92202 -409.92202 485.53099 190.24845 51.43672 1214.9078 -409.92202 0 17293 -409.9274 -409.9274 128.66803 135.48482 151.07465 99.444635 -409.9274 0 Loop time of 0.050209 on 1 procs for 27 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.922017329 -409.927402272 -409.927402272 Force two-norm initial, final = 1.0872 0.205627 Force max component initial, final = 1.04337 0.129811 Final line search alpha, max atom move = 2.01179e-07 2.61151e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036746 | 0.036746 | 0.036746 | 0.0 | 73.19 Neigh | 0.0078492 | 0.0078492 | 0.0078492 | 0.0 | 15.63 Comm | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.10 Other | | 0.003794 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17293 -409.88567 -409.88567 404.08953 129.18664 157.83278 925.24915 -409.88567 0 17300 -409.88831 -409.88831 -129.31364 -156.30285 -160.40447 -71.233602 -409.88831 0 17328 -409.89044 -409.89044 15.231817 37.310378 44.133019 -35.747947 -409.89044 0 Loop time of 0.0740962 on 1 procs for 35 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.885672571 -409.890437175 -409.890437175 Force two-norm initial, final = 0.849491 0.0828311 Force max component initial, final = 0.794883 0.0379293 Final line search alpha, max atom move = 1.02042e-06 3.87038e-08 Iterations, force evaluations = 35 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048547 | 0.048547 | 0.048547 | 0.0 | 65.52 Neigh | 0.017242 | 0.017242 | 0.017242 | 0.0 | 23.27 Comm | 0.0028608 | 0.0028608 | 0.0028608 | 0.0 | 3.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.09 Other | | 0.005365 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 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 : 17328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17328 -409.86224 -409.86224 161.97339 -54.12373 17.823126 522.22077 -409.86224 0 17358 -409.86458 -409.86458 43.353555 63.711567 44.281075 22.068024 -409.86458 0 Loop time of 0.045994 on 1 procs for 30 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.862243724 -409.864577606 -409.864577606 Force two-norm initial, final = 0.477698 0.0823531 Force max component initial, final = 0.448801 0.0547662 Final line search alpha, max atom move = 1.62799e-06 8.91586e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033242 | 0.033242 | 0.033242 | 0.0 | 72.27 Neigh | 0.007597 | 0.007597 | 0.007597 | 0.0 | 16.52 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003426 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 17358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17358 -409.84521 -409.84521 89.88847 -88.551961 -0.085421331 358.30279 -409.84521 0 17380 -409.84659 -409.84659 34.807873 60.539811 -40.471682 84.355492 -409.84659 0 Loop time of 0.0421679 on 1 procs for 22 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845213717 -409.846589814 -409.846589814 Force two-norm initial, final = 0.330291 0.10835 Force max component initial, final = 0.307966 0.0724991 Final line search alpha, max atom move = 9.28134e-07 6.72889e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031499 | 0.031499 | 0.031499 | 0.0 | 74.70 Neigh | 0.0057218 | 0.0057218 | 0.0057218 | 0.0 | 13.57 Comm | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003384 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17380 -409.83398 -409.83398 27.708986 -92.101317 -85.927866 261.15614 -409.83398 0 17400 -409.83484 -409.83484 -280.48866 -227.72569 -157.89325 -455.84704 -409.83484 0 17403 -409.835 -409.835 107.86653 156.5857 99.973879 67.040021 -409.835 0 Loop time of 0.051754 on 1 procs for 23 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 = -409.83397906 -409.834998551 -409.834998551 Force two-norm initial, final = 0.25952 0.175052 Force max component initial, final = 0.224479 0.134604 Final line search alpha, max atom move = 2.48947e-07 3.35093e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033204 | 0.033204 | 0.033204 | 0.0 | 64.16 Neigh | 0.012755 | 0.012755 | 0.012755 | 0.0 | 24.65 Comm | 0.0020506 | 0.0020506 | 0.0020506 | 0.0 | 3.96 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003684 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 17403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17403 -409.82865 -409.82865 90.905043 64.936923 68.320612 139.45759 -409.82865 0 17404 -409.82865 -409.82865 90.905043 64.936923 68.320612 139.45759 -409.82865 0 Loop time of 0.0159431 on 1 procs for 1 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 = -409.828653719 -409.828653719 -409.828653719 Force two-norm initial, final = 0.152417 0.152417 Force max component initial, final = 0.119866 0.119866 Final line search alpha, max atom move = 3.18247e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012923 | 0.012923 | 0.012923 | 0.0 | 81.05 Neigh | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 7.16 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001326 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 17404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17404 -409.82853 -409.82853 90.221494 71.339785 58.928847 140.39585 -409.82853 0 17405 -409.82853 -409.82853 90.221494 71.339785 58.928847 140.39585 -409.82853 0 Loop time of 0.0198011 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.828529654 -409.828529654 -409.828529654 Force two-norm initial, final = 0.152312 0.152312 Force max component initial, final = 0.120672 0.120672 Final line search alpha, max atom move = 3.1612e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016625 | 0.016625 | 0.016625 | 0.0 | 83.96 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 3.79 Comm | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.0018 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 17405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17405 -409.83454 -409.83454 106.7726 175.77932 72.056942 72.481548 -409.83454 0 17406 -409.83454 -409.83454 106.7726 175.77932 72.056942 72.481548 -409.83454 0 Loop time of 0.0152099 on 1 procs for 1 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.834538819 -409.834538819 -409.834538819 Force two-norm initial, final = 0.179961 0.179961 Force max component initial, final = 0.151085 0.151085 Final line search alpha, max atom move = 2.52487e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01287 | 0.01287 | 0.01287 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 6.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001297 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 17406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17406 -409.8463 -409.8463 118.12134 341.08171 100.24498 -86.962661 -409.8463 0 17410 -409.84633 -409.84633 38.347486 40.794093 38.283275 35.965089 -409.84633 0 Loop time of 0.0197129 on 1 procs for 4 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.846301676 -409.846330247 -409.846330247 Force two-norm initial, final = 0.318135 0.0736939 Force max component initial, final = 0.293165 0.0350585 Final line search alpha, max atom move = 2.00399e-06 7.02568e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015985 | 0.015985 | 0.015985 | 0.0 | 81.09 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 7.98 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.05 Other | | 0.001532 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 17410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17410 -409.86357 -409.86357 7.3813357 207.53166 67.95671 -253.34436 -409.86357 0 17418 -409.86407 -409.86407 38.604165 54.269698 14.745479 46.797319 -409.86407 0 Loop time of 0.0237441 on 1 procs for 8 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.863571833 -409.864073497 -409.864073497 Force two-norm initial, final = 0.302705 0.0773187 Force max component initial, final = 0.217766 0.0466412 Final line search alpha, max atom move = 1.60727e-06 7.49649e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019131 | 0.019131 | 0.019131 | 0.0 | 80.57 Neigh | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 8.40 Comm | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.001845 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17418 -409.88776 -409.88776 -78.001693 160.45182 30.834412 -425.29131 -409.88776 0 17432 -409.88886 -409.88886 95.599962 56.476005 132.02969 98.294194 -409.88886 0 Loop time of 0.0357859 on 1 procs for 14 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.887764634 -409.888856577 -409.888856577 Force two-norm initial, final = 0.40794 0.155774 Force max component initial, final = 0.365548 0.113469 Final line search alpha, max atom move = 4.95012e-07 5.61685e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025684 | 0.025684 | 0.025684 | 0.0 | 71.77 Neigh | 0.0061252 | 0.0061252 | 0.0061252 | 0.0 | 17.12 Comm | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.11 Other | | 0.002658 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 17432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17432 -409.9207 -409.9207 -128.40045 70.621723 122.80606 -578.62914 -409.9207 0 17456 -409.92357 -409.92357 151.49402 178.29309 237.04654 39.142425 -409.92357 0 Loop time of 0.047518 on 1 procs for 24 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.920700653 -409.923570612 -409.923570612 Force two-norm initial, final = 0.545609 0.260718 Force max component initial, final = 0.497266 0.203657 Final line search alpha, max atom move = 1.63027e-07 3.32017e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03141 | 0.03141 | 0.03141 | 0.0 | 66.10 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 23.41 Comm | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.00318 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17456 -409.96686 -409.96686 -169.99925 133.03679 199.17082 -842.20537 -409.96686 0 17487 -409.97145 -409.97145 7.767996 0.30701238 -14.151241 37.148217 -409.97145 0 Loop time of 0.059154 on 1 procs for 31 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.966862107 -409.971451705 -409.971451705 Force two-norm initial, final = 0.78897 0.0460644 Force max component initial, final = 0.723572 0.0319241 Final line search alpha, max atom move = 4.77971e-06 1.52588e-07 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041427 | 0.041427 | 0.041427 | 0.0 | 70.03 Neigh | 0.011306 | 0.011306 | 0.011306 | 0.0 | 19.11 Comm | 0.0021656 | 0.0021656 | 0.0021656 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.08 Other | | 0.004206 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 17487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17487 -410.02782 -410.02782 -356.47415 -7.672275 -77.171334 -984.57883 -410.02782 0 17500 -410.03286 -410.03286 -47.320405 -8.5513922 -84.21021 -49.199614 -410.03286 0 17511 -410.03378 -410.03378 52.497495 59.064251 55.010542 43.417693 -410.03378 0 Loop time of 0.0434489 on 1 procs for 24 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.027820193 -410.033781873 -410.033781873 Force two-norm initial, final = 0.887453 0.0996228 Force max component initial, final = 0.845672 0.0507028 Final line search alpha, max atom move = 7.11714e-07 3.60859e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030565 | 0.030565 | 0.030565 | 0.0 | 70.35 Neigh | 0.0083129 | 0.0083129 | 0.0083129 | 0.0 | 19.13 Comm | 0.001591 | 0.001591 | 0.001591 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.002922 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17511 -410.10023 -410.10023 -306.40706 140.74586 -22.112397 -1037.8546 -410.10023 0 17538 -410.10959 -410.10959 116.47738 280.0789 -8.1694277 77.522679 -410.10959 0 Loop time of 0.058979 on 1 procs for 27 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.100225722 -410.109589169 -410.109589169 Force two-norm initial, final = 0.950655 0.26333 Force max component initial, final = 0.891046 0.240309 Final line search alpha, max atom move = 1.48181e-07 3.56091e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038443 | 0.038443 | 0.038443 | 0.0 | 65.18 Neigh | 0.014176 | 0.014176 | 0.014176 | 0.0 | 24.04 Comm | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.06 Other | | 0.00407 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17538 -410.18607 -410.18607 -255.98349 398.73388 -93.192508 -1073.4918 -410.18607 0 17546 -410.18993 -410.18993 96.507911 410.12579 -119.64635 -0.95571216 -410.18993 0 Loop time of 0.031028 on 1 procs for 8 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.186073004 -410.18993332 -410.18993332 Force two-norm initial, final = 1.02072 0.383219 Force max component initial, final = 0.921182 0.351758 Final line search alpha, max atom move = 5.60011e-08 1.96988e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024343 | 0.024343 | 0.024343 | 0.0 | 78.45 Neigh | 0.0032079 | 0.0032079 | 0.0032079 | 0.0 | 10.34 Comm | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002494 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19167 ave 19167 max 19167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19167 Ave neighs/atom = 165.233 Neighbor list builds = 7 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 : 17546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17546 -410.26216 -410.26216 -292.5427 436.09802 -197.66776 -1116.0584 -410.26216 0 17566 -410.27633 -410.27633 188.3104 334.42543 129.6358 100.86996 -410.27633 0 Loop time of 0.036593 on 1 procs for 20 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.262164066 -410.276333724 -410.276333724 Force two-norm initial, final = 1.09352 0.342386 Force max component initial, final = 0.957385 0.286589 Final line search alpha, max atom move = 6.37591e-08 1.82726e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030084 | 0.030084 | 0.030084 | 0.0 | 82.21 Neigh | 0.002435 | 0.002435 | 0.002435 | 0.0 | 6.65 Comm | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002955 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 17566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17566 -410.35012 -410.35012 -256.59929 212.93352 70.178425 -1052.9098 -410.35012 0 17600 -410.36584 -410.36584 244.95336 -59.931119 555.67853 239.11267 -410.36584 0 17624 -410.368 -410.368 44.152693 70.77827 62.728707 -1.048899 -410.368 0 Loop time of 0.099674 on 1 procs for 58 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.350120016 -410.368004218 -410.368004218 Force two-norm initial, final = 0.983571 0.103537 Force max component initial, final = 0.902717 0.0606323 Final line search alpha, max atom move = 6.80596e-07 4.12661e-08 Iterations, force evaluations = 58 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066345 | 0.066345 | 0.066345 | 0.0 | 66.56 Neigh | 0.022217 | 0.022217 | 0.022217 | 0.0 | 22.29 Comm | 0.0037067 | 0.0037067 | 0.0037067 | 0.0 | 3.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.08 Other | | 0.007312 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17624 -410.43936 -410.43936 -457.45803 -243.07661 34.158357 -1163.4558 -410.43936 0 17646 -410.44503 -410.44503 37.745324 44.825524 90.26085 -21.850403 -410.44503 0 Loop time of 0.045996 on 1 procs for 22 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439361953 -410.445033649 -410.445033649 Force two-norm initial, final = 1.05621 0.125861 Force max component initial, final = 0.997078 0.0773115 Final line search alpha, max atom move = 4.93419e-07 3.8147e-08 Iterations, force evaluations = 22 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036088 | 0.036088 | 0.036088 | 0.0 | 78.46 Neigh | 0.0048335 | 0.0048335 | 0.0048335 | 0.0 | 10.51 Comm | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.10 Other | | 0.003538 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 17646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17646 -410.50295 -410.50295 -474.17185 -456.24753 94.681796 -1060.9498 -410.50295 0 17700 -410.5198 -410.5198 -2.1251377 230.20519 -349.76659 113.18599 -410.5198 0 17707 -410.52041 -410.52041 26.111407 62.649034 22.500607 -6.8154199 -410.52041 0 Loop time of 0.0946209 on 1 procs for 61 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502953639 -410.520408469 -410.520408469 Force two-norm initial, final = 1.03036 0.0927125 Force max component initial, final = 0.908828 0.0536402 Final line search alpha, max atom move = 8.39837e-07 4.50491e-08 Iterations, force evaluations = 61 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065162 | 0.065162 | 0.065162 | 0.0 | 68.87 Neigh | 0.01899 | 0.01899 | 0.01899 | 0.0 | 20.07 Comm | 0.0034862 | 0.0034862 | 0.0034862 | 0.0 | 3.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.00689 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 17707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17707 -410.56831 -410.56831 -456.76698 -574.14512 101.30504 -897.46088 -410.56831 0 17715 -410.5704 -410.5704 114.97016 79.498929 107.23218 158.17938 -410.5704 0 Loop time of 0.0261741 on 1 procs for 8 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.56831377 -410.570403237 -410.570403237 Force two-norm initial, final = 0.940267 0.197149 Force max component initial, final = 0.76839 0.135437 Final line search alpha, max atom move = 2.81658e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019794 | 0.019794 | 0.019794 | 0.0 | 75.63 Neigh | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 13.07 Comm | 0.000916 | 0.000916 | 0.000916 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002017 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17715 -410.59564 -410.59564 -211.62282 -528.12005 273.52349 -380.27189 -410.59564 0 17726 -410.59793 -410.59793 54.14106 131.91857 17.796521 12.708091 -410.59793 0 Loop time of 0.030103 on 1 procs for 11 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.595641483 -410.597926268 -410.597926268 Force two-norm initial, final = 0.633411 0.148135 Force max component initial, final = 0.451971 0.112919 Final line search alpha, max atom move = 3.37825e-07 3.8147e-08 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024469 | 0.024469 | 0.024469 | 0.0 | 81.28 Neigh | 0.0022521 | 0.0022521 | 0.0022521 | 0.0 | 7.48 Comm | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002407 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17726 -410.60256 -410.60256 -37.381647 -293.33756 302.88115 -121.68853 -410.60256 0 17728 -410.60264 -410.60264 97.397706 92.44265 80.390537 119.35993 -410.60264 0 Loop time of 0.014724 on 1 procs for 2 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.60256366 -410.602641919 -410.602641919 Force two-norm initial, final = 0.390139 0.180488 Force max component initial, final = 0.259157 0.10213 Final line search alpha, max atom move = 3.00944e-07 3.07354e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013057 | 0.013057 | 0.013057 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.06 Other | | 0.00126 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 17728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17728 -410.59025 -410.59025 269.17206 -52.729325 470.57893 389.66658 -410.59025 0 17729 -410.59025 -410.59025 269.17206 -52.729325 470.57893 389.66658 -410.59025 0 Loop time of 0.0208921 on 1 procs for 1 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.590253403 -410.590253403 -410.590253403 Force two-norm initial, final = 0.532914 0.532914 Force max component initial, final = 0.402607 0.402607 Final line search alpha, max atom move = 2.36875e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017493 | 0.017493 | 0.017493 | 0.0 | 83.73 Neigh | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 4.49 Comm | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001821 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17729 -410.56596 -410.56596 646.58909 21.273607 929.98356 988.51011 -410.56596 0 17738 -410.56736 -410.56736 40.817978 48.690463 99.859734 -26.096262 -410.56736 0 Loop time of 0.0262949 on 1 procs for 9 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.565960982 -410.56735778 -410.56735778 Force two-norm initial, final = 1.17565 0.11018 Force max component initial, final = 0.845727 0.0854436 Final line search alpha, max atom move = 9.07567e-07 7.75458e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019629 | 0.019629 | 0.019629 | 0.0 | 74.65 Neigh | 0.0037708 | 0.0037708 | 0.0037708 | 0.0 | 14.34 Comm | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.001961 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 17738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17738 -410.53704 -410.53704 516.7833 215.27193 561.50431 773.57367 -410.53704 0 17747 -410.53878 -410.53878 25.38309 107.70748 33.9012 -65.45941 -410.53878 0 Loop time of 0.0270839 on 1 procs for 9 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.537037109 -410.538780725 -410.538780725 Force two-norm initial, final = 0.859998 0.154436 Force max component initial, final = 0.662129 0.0922359 Final line search alpha, max atom move = 4.20852e-07 3.88176e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020177 | 0.020177 | 0.020177 | 0.0 | 74.50 Neigh | 0.0038917 | 0.0038917 | 0.0038917 | 0.0 | 14.37 Comm | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.002025 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 17747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17747 -410.50735 -410.50735 505.04819 264.65445 443.75322 806.7369 -410.50735 0 17748 -410.50735 -410.50735 505.04819 264.65445 443.75322 806.7369 -410.50735 0 Loop time of 0.0167699 on 1 procs for 1 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.507351204 -410.507351204 -410.507351204 Force two-norm initial, final = 0.837771 0.837771 Force max component initial, final = 0.690768 0.690768 Final line search alpha, max atom move = 1.3806e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014096 | 0.014096 | 0.014096 | 0.0 | 84.05 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 4.59 Comm | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001391 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 17748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17748 -410.47395 -410.47395 941.21999 355.72808 795.06085 1672.8711 -410.47395 0 17763 -410.48299 -410.48299 52.34319 -21.053075 48.305288 129.77736 -410.48299 0 Loop time of 0.0420239 on 1 procs for 15 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473951201 -410.482994927 -410.482994927 Force two-norm initial, final = 1.64994 0.159914 Force max component initial, final = 1.43239 0.111122 Final line search alpha, max atom move = 3.5101e-07 3.90049e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028915 | 0.028915 | 0.028915 | 0.0 | 68.81 Neigh | 0.0082266 | 0.0082266 | 0.0082266 | 0.0 | 19.58 Comm | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.003239 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 21 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 : 17763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17763 -410.4583 -410.4583 401.68845 40.036059 303.00994 862.01937 -410.4583 0 17766 -410.45846 -410.45846 122.13188 160.99485 154.89989 50.500899 -410.45846 0 Loop time of 0.018302 on 1 procs for 3 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458303204 -410.458457576 -410.458457576 Force two-norm initial, final = 0.811427 0.285743 Force max component initial, final = 0.738605 0.138004 Final line search alpha, max atom move = 1.33803e-07 1.84653e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015069 | 0.015069 | 0.015069 | 0.0 | 82.34 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 6.09 Comm | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001514 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 3 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 : 17766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17766 -410.44084 -410.44084 377.61138 185.69582 321.54292 625.59541 -410.44084 0 17784 -410.45011 -410.45011 81.360585 92.975894 -1.715124 152.82099 -410.45011 0 Loop time of 0.0389769 on 1 procs for 18 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440840287 -410.450106854 -410.450106854 Force two-norm initial, final = 0.69157 0.189928 Force max component initial, final = 0.536143 0.130977 Final line search alpha, max atom move = 2.9125e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027075 | 0.027075 | 0.027075 | 0.0 | 69.46 Neigh | 0.0074248 | 0.0074248 | 0.0074248 | 0.0 | 19.05 Comm | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002887 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 17784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17784 -410.44541 -410.44541 233.00805 128.1159 66.999751 503.90849 -410.44541 0 17785 -410.44541 -410.44541 233.00805 128.1159 66.999751 503.90849 -410.44541 0 Loop time of 0.0172951 on 1 procs for 1 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445405328 -410.445405328 -410.445405328 Force two-norm initial, final = 0.467708 0.467708 Force max component initial, final = 0.431964 0.431964 Final line search alpha, max atom move = 4.41553e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014559 | 0.014559 | 0.014559 | 0.0 | 84.18 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 4.26 Comm | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001441 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 17785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17785 -410.45101 -410.45101 285.9271 160.33696 44.843028 652.6013 -410.45101 0 17800 -410.45539 -410.45539 -617.89478 -1323.9689 -210.52914 -319.18634 -410.45539 0 17803 -410.45615 -410.45615 147.93497 52.750789 228.12996 162.92416 -410.45615 0 Loop time of 0.0331991 on 1 procs for 18 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451014325 -410.456148784 -410.456148784 Force two-norm initial, final = 0.594576 0.261377 Force max component initial, final = 0.559427 0.195636 Final line search alpha, max atom move = 9.05164e-08 1.77082e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027782 | 0.027782 | 0.027782 | 0.0 | 83.68 Neigh | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 4.47 Comm | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 3.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.00287 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17803 -410.46993 -410.46993 76.632703 44.172534 120.94441 64.781167 -410.46993 0 17805 -410.46993 -410.46993 58.086561 27.746179 99.019846 47.493657 -410.46993 0 Loop time of 0.0163209 on 1 procs for 2 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469928733 -410.469930935 -410.469930935 Force two-norm initial, final = 0.184874 0.168249 Force max component initial, final = 0.103688 0.0848922 Final line search alpha, max atom move = 2.24679e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014284 | 0.014284 | 0.014284 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001552 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17805 -410.48787 -410.48787 -116.74861 -34.624168 -86.149861 -229.47179 -410.48787 0 17812 -410.49012 -410.49012 100.66321 131.04084 172.61597 -1.6671696 -410.49012 0 Loop time of 0.0228419 on 1 procs for 7 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487869839 -410.490116461 -410.490116461 Force two-norm initial, final = 0.313595 0.205864 Force max component initial, final = 0.196733 0.147972 Final line search alpha, max atom move = 2.4307e-07 3.59675e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016701 | 0.016701 | 0.016701 | 0.0 | 73.12 Neigh | 0.0034916 | 0.0034916 | 0.0034916 | 0.0 | 15.29 Comm | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001755 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17812 -410.51045 -410.51045 -157.57055 22.528055 -87.669428 -407.57027 -410.51045 0 17814 -410.51056 -410.51056 125.03691 192.65448 141.10742 41.348838 -410.51056 0 Loop time of 0.0168672 on 1 procs for 2 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51044699 -410.510559459 -410.510559459 Force two-norm initial, final = 0.396906 0.268894 Force max component initial, final = 0.349364 0.165105 Final line search alpha, max atom move = 1.10496e-07 1.82435e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014204 | 0.014204 | 0.014204 | 0.0 | 84.21 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 4.84 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001294 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 17814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17814 -410.52846 -410.52846 -181.24839 41.298856 -166.66588 -418.37814 -410.52846 0 17825 -410.53436 -410.53436 176.42675 194.17661 181.40671 153.69693 -410.53436 0 Loop time of 0.0309129 on 1 procs for 11 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.528457122 -410.53436164 -410.53436164 Force two-norm initial, final = 0.491704 0.274507 Force max component initial, final = 0.358554 0.166373 Final line search alpha, max atom move = 8.68193e-08 1.44444e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022853 | 0.022853 | 0.022853 | 0.0 | 73.93 Neigh | 0.0045173 | 0.0045173 | 0.0045173 | 0.0 | 14.61 Comm | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002426 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 17825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17825 -410.55356 -410.55356 -153.96769 32.296619 -181.97631 -312.22339 -410.55356 0 17835 -410.5544 -410.5544 137.63975 239.99639 147.63537 25.287508 -410.5544 0 Loop time of 0.0267589 on 1 procs for 10 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.553561195 -410.554403083 -410.554403083 Force two-norm initial, final = 0.332811 0.250306 Force max component initial, final = 0.267509 0.205587 Final line search alpha, max atom move = 1.27621e-07 2.62373e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0195 | 0.0195 | 0.0195 | 0.0 | 72.87 Neigh | 0.0044346 | 0.0044346 | 0.0044346 | 0.0 | 16.57 Comm | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.001842 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 17835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17835 -410.56975 -410.56975 -141.16111 136.33446 -209.10832 -350.70948 -410.56975 0 17842 -410.57095 -410.57095 145.48335 196.40354 1.7134201 238.33309 -410.57095 0 Loop time of 0.0288179 on 1 procs for 7 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.569747896 -410.570953575 -410.570953575 Force two-norm initial, final = 0.392024 0.273311 Force max component initial, final = 0.30042 0.204166 Final line search alpha, max atom move = 9.17358e-08 1.87293e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022112 | 0.022112 | 0.022112 | 0.0 | 76.73 Neigh | 0.003376 | 0.003376 | 0.003376 | 0.0 | 11.71 Comm | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.12 Other | | 0.002365 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17842 -410.58005 -410.58005 6.6440805 275.07775 -305.38615 50.240641 -410.58005 0 17862 -410.58135 -410.58135 79.843328 45.650998 89.709835 104.16915 -410.58135 0 Loop time of 0.043977 on 1 procs for 20 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.580048742 -410.581349181 -410.581349181 Force two-norm initial, final = 0.36676 0.127889 Force max component initial, final = 0.261541 0.0892076 Final line search alpha, max atom move = 5.30912e-07 4.73614e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030653 | 0.030653 | 0.030653 | 0.0 | 69.70 Neigh | 0.0084085 | 0.0084085 | 0.0084085 | 0.0 | 19.12 Comm | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.00327 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17862 -410.57849 -410.57849 144.80348 386.84916 -135.41775 182.97904 -410.57849 0 17864 -410.57849 -410.57849 -16.615671 152.38834 -207.75629 5.5209339 -410.57849 0 Loop time of 0.0179811 on 1 procs for 2 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.578491519 -410.578492308 -410.578492308 Force two-norm initial, final = 0.385478 0.222589 Force max component initial, final = 0.331292 0.177947 Final line search alpha, max atom move = 2.14373e-07 3.8147e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015755 | 0.015755 | 0.015755 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001697 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17864 -410.55736 -410.55736 246.27529 690.94353 -338.75511 386.63746 -410.55736 0 17868 -410.55738 -410.55738 213.14287 641.50461 -348.27928 346.20328 -410.55738 0 Loop time of 0.0223191 on 1 procs for 4 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.557359212 -410.557376116 -410.557376116 Force two-norm initial, final = 0.748399 0.703427 Force max component initial, final = 0.591783 0.54944 Final line search alpha, max atom move = 1.73572e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019706 | 0.019706 | 0.019706 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001962 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 17868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17868 -410.51285 -410.51285 604.47199 1219.6541 -413.08569 1006.8476 -410.51285 0 17885 -410.5178 -410.5178 6.6163188 20.839794 -19.152088 18.161251 -410.5178 0 Loop time of 0.0459499 on 1 procs for 17 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.512846452 -410.51779588 -410.51779588 Force two-norm initial, final = 1.43718 0.055463 Force max component initial, final = 1.04464 0.0178448 Final line search alpha, max atom move = 2.1377e-06 3.8147e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032736 | 0.032736 | 0.032736 | 0.0 | 71.24 Neigh | 0.0077407 | 0.0077407 | 0.0077407 | 0.0 | 16.85 Comm | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003739 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17885 -410.45426 -410.45426 441.17964 473.9562 -33.459299 883.04201 -410.45426 0 17900 -410.4588 -410.4588 -461.01498 -606.60901 -376.67596 -399.75997 -410.4588 0 17906 -410.45909 -410.45909 72.351839 49.495341 73.932609 93.627569 -410.45909 0 Loop time of 0.0468969 on 1 procs for 21 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454264055 -410.459093592 -410.459093592 Force two-norm initial, final = 0.908294 0.120301 Force max component initial, final = 0.756639 0.0802225 Final line search alpha, max atom move = 7.96701e-07 6.39133e-08 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036902 | 0.036902 | 0.036902 | 0.0 | 78.69 Neigh | 0.00422 | 0.00422 | 0.00422 | 0.0 | 9.00 Comm | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.004087 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 17906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17906 -410.37917 -410.37917 507.95201 314.87717 94.274163 1114.7047 -410.37917 0 17920 -410.38416 -410.38416 73.579205 61.846464 111.5231 47.368053 -410.38416 0 Loop time of 0.0361359 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.379168951 -410.384157909 -410.384157909 Force two-norm initial, final = 1.04097 0.139688 Force max component initial, final = 0.955393 0.0956255 Final line search alpha, max atom move = 3.98921e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024915 | 0.024915 | 0.024915 | 0.0 | 68.95 Neigh | 0.0069644 | 0.0069644 | 0.0069644 | 0.0 | 19.27 Comm | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002809 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 17920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17920 -410.29017 -410.29017 488.09235 126.95825 152.41767 1184.9011 -410.29017 0 17953 -410.30052 -410.30052 92.77304 156.58053 58.544453 63.19414 -410.30052 0 Loop time of 0.0680559 on 1 procs for 33 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.290174902 -410.300524303 -410.300524303 Force two-norm initial, final = 1.09843 0.167829 Force max component initial, final = 1.01589 0.134319 Final line search alpha, max atom move = 2.29556e-07 3.08338e-08 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041901 | 0.041901 | 0.041901 | 0.0 | 61.57 Neigh | 0.018374 | 0.018374 | 0.018374 | 0.0 | 27.00 Comm | 0.0027232 | 0.0027232 | 0.0027232 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.09 Other | | 0.004995 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 17953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17953 -410.20171 -410.20171 479.18674 59.309407 121.84939 1256.4014 -410.20171 0 18000 -410.21193 -410.21193 152.11492 -140.55627 251.30709 345.59393 -410.21193 0 18016 -410.21262 -410.21262 33.248267 62.238062 2.3743383 35.132402 -410.21262 0 Loop time of 0.0988128 on 1 procs for 63 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.201706593 -410.21262198 -410.21262198 Force two-norm initial, final = 1.14794 0.0792583 Force max component initial, final = 1.07752 0.0534086 Final line search alpha, max atom move = 1.4285e-06 7.62939e-08 Iterations, force evaluations = 63 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067259 | 0.067259 | 0.067259 | 0.0 | 68.07 Neigh | 0.019668 | 0.019668 | 0.019668 | 0.0 | 19.90 Comm | 0.0038126 | 0.0038126 | 0.0038126 | 0.0 | 3.86 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.09 Other | | 0.007967 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 18016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18016 -410.11524 -410.11524 398.43594 -129.16391 77.783574 1246.6881 -410.11524 0 18045 -410.12308 -410.12308 110.80532 102.74576 92.815835 136.85435 -410.12308 0 Loop time of 0.051743 on 1 procs for 29 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 = -410.115241508 -410.123078174 -410.123078174 Force two-norm initial, final = 1.13481 0.210048 Force max component initial, final = 1.06958 0.11738 Final line search alpha, max atom move = 2.34634e-07 2.75413e-08 Iterations, force evaluations = 29 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03809 | 0.03809 | 0.03809 | 0.0 | 73.61 Neigh | 0.0075617 | 0.0075617 | 0.0075617 | 0.0 | 14.61 Comm | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.004227 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 18045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18045 -410.0304 -410.0304 481.55439 -84.089185 169.95526 1358.7971 -410.0304 0 18076 -410.04198 -410.04198 68.689052 55.253834 71.053339 79.759982 -410.04198 0 Loop time of 0.0558679 on 1 procs for 31 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 = -410.030402838 -410.041978313 -410.041978313 Force two-norm initial, final = 1.24739 0.146658 Force max component initial, final = 1.16608 0.0684353 Final line search alpha, max atom move = 5.57417e-07 3.8147e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039066 | 0.039066 | 0.039066 | 0.0 | 69.93 Neigh | 0.010346 | 0.010346 | 0.010346 | 0.0 | 18.52 Comm | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.004329 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18076 -410.03842 -410.03842 77.980444 61.681107 59.508788 112.75144 -410.03842 0 18077 -410.03842 -410.03842 77.980444 61.681107 59.508788 112.75144 -410.03842 0 Loop time of 0.0175338 on 1 procs for 1 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.038422179 -410.038422179 -410.038422179 Force two-norm initial, final = 0.158342 0.158342 Force max component initial, final = 0.0967992 0.0967992 Final line search alpha, max atom move = 3.94084e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014635 | 0.014635 | 0.014635 | 0.0 | 83.47 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 4.07 Comm | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.0016 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 18077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18077 -409.96143 -409.96143 464.90774 -10.28874 118.56634 1286.4456 -409.96143 0 18092 -409.96718 -409.96718 41.519152 38.912829 75.114627 10.530002 -409.96718 0 Loop time of 0.035852 on 1 procs for 15 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 = -409.961430598 -409.967179496 -409.967179496 Force two-norm initial, final = 1.14622 0.157319 Force max component initial, final = 1.10444 0.0645182 Final line search alpha, max atom move = 2.95629e-07 1.90735e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024308 | 0.024308 | 0.024308 | 0.0 | 67.80 Neigh | 0.0075972 | 0.0075972 | 0.0075972 | 0.0 | 21.19 Comm | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002509 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 18092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18092 -409.90841 -409.90841 404.26699 53.099178 108.32407 1051.3777 -409.90841 0 18100 -409.91134 -409.91134 136.52353 158.07579 149.61157 101.88325 -409.91134 0 18107 -409.91291 -409.91291 56.88855 44.024509 62.09708 64.544062 -409.91291 0 Loop time of 0.043911 on 1 procs for 15 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 = -409.908408566 -409.912911789 -409.912911789 Force two-norm initial, final = 0.932256 0.152795 Force max component initial, final = 0.90303 0.0554266 Final line search alpha, max atom move = 3.44122e-07 1.90735e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028271 | 0.028271 | 0.028271 | 0.0 | 64.38 Neigh | 0.010458 | 0.010458 | 0.010458 | 0.0 | 23.82 Comm | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 3.99 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.18 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.003317 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 19 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 : 18107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18107 -409.86808 -409.86808 343.05539 34.885159 68.653466 925.62754 -409.86808 0 18170 -409.88787 -409.88787 29.053752 15.783166 -0.59619912 71.974289 -409.88787 0 Loop time of 0.0884781 on 1 procs for 63 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.868075857 -409.887870495 -409.887870495 Force two-norm initial, final = 0.852208 0.102446 Force max component initial, final = 0.795265 0.0618389 Final line search alpha, max atom move = 1.04955e-06 6.49031e-08 Iterations, force evaluations = 63 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06106 | 0.06106 | 0.06106 | 0.0 | 69.01 Neigh | 0.017381 | 0.017381 | 0.017381 | 0.0 | 19.64 Comm | 0.0033722 | 0.0033722 | 0.0033722 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.07 Other | | 0.006601 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18170 -409.86115 -409.86115 163.09372 -81.285792 -33.168225 603.73516 -409.86115 0 18179 -409.86201 -409.86201 32.894247 16.390456 24.055602 58.236682 -409.86201 0 Loop time of 0.0358369 on 1 procs for 9 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 = -409.861149347 -409.862011585 -409.862011585 Force two-norm initial, final = 0.538136 0.082892 Force max component initial, final = 0.518866 0.0500425 Final line search alpha, max atom move = 1.30541e-06 6.53257e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025895 | 0.025895 | 0.025895 | 0.0 | 72.26 Neigh | 0.0054376 | 0.0054376 | 0.0054376 | 0.0 | 15.17 Comm | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.003099 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 18179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18179 -409.84305 -409.84305 70.883366 -142.51916 -25.779542 380.9488 -409.84305 0 18183 -409.84306 -409.84306 34.205819 19.150878 36.750318 46.716261 -409.84306 0 Loop time of 0.0276489 on 1 procs for 4 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.843046309 -409.843062328 -409.843062328 Force two-norm initial, final = 0.359069 0.0942372 Force max component initial, final = 0.327436 0.0401469 Final line search alpha, max atom move = 9.50185e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021411 | 0.021411 | 0.021411 | 0.0 | 77.44 Neigh | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 10.25 Comm | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.002424 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 18183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18183 -409.83032 -409.83032 23.291022 -138.20394 -13.147362 221.22437 -409.83032 0 18200 -409.83193 -409.83193 129.62515 146.94645 89.948313 151.98068 -409.83193 0 18201 -409.83193 -409.83193 129.62515 146.94645 89.948313 151.98068 -409.83193 0 Loop time of 0.0434649 on 1 procs for 18 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.83032004 -409.83193148 -409.83193148 Force two-norm initial, final = 0.247802 0.205287 Force max component initial, final = 0.190154 0.130621 Final line search alpha, max atom move = 2.28523e-07 2.985e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032022 | 0.032022 | 0.032022 | 0.0 | 73.67 Neigh | 0.0062277 | 0.0062277 | 0.0062277 | 0.0 | 14.33 Comm | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 3.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003598 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19443 ave 19443 max 19443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19443 Ave neighs/atom = 167.612 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 : 18201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18201 -409.82564 -409.82564 109.67814 53.96068 55.956467 219.11727 -409.82564 0 18202 -409.82564 -409.82564 109.67814 53.96068 55.956467 219.11727 -409.82564 0 Loop time of 0.0220799 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.825641922 -409.825641922 -409.825641922 Force two-norm initial, final = 0.207585 0.207585 Force max component initial, final = 0.188332 0.188332 Final line search alpha, max atom move = 2.02552e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01804 | 0.01804 | 0.01804 | 0.0 | 81.70 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 5.12 Comm | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.13 Other | | 0.002179 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 18202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18202 -409.82563 -409.82563 109.65256 62.860703 46.782145 219.31483 -409.82563 0 18203 -409.82563 -409.82563 109.65256 62.860703 46.782145 219.31483 -409.82563 0 Loop time of 0.0157239 on 1 procs for 1 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.825627467 -409.825627467 -409.825627467 Force two-norm initial, final = 0.207913 0.207913 Force max component initial, final = 0.188502 0.188502 Final line search alpha, max atom move = 2.0237e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01299 | 0.01299 | 0.01299 | 0.0 | 82.61 Neigh | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 6.09 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.00126 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 18203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18203 -409.8318 -409.8318 130.06444 172.92842 62.656972 154.60794 -409.8318 0 18204 -409.8318 -409.8318 130.06444 172.92842 62.656972 154.60794 -409.8318 0 Loop time of 0.0166681 on 1 procs for 1 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.83179811 -409.83179811 -409.83179811 Force two-norm initial, final = 0.214019 0.214019 Force max component initial, final = 0.148632 0.148632 Final line search alpha, max atom move = 2.56653e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013949 | 0.013949 | 0.013949 | 0.0 | 83.69 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 4.52 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001405 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 18204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18204 -409.84371 -409.84371 145.56022 344.15243 94.610037 -2.0818125 -409.84371 0 18222 -409.84423 -409.84423 26.381072 34.626664 88.617698 -44.101146 -409.84423 0 Loop time of 0.0503099 on 1 procs for 18 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.843707239 -409.844228697 -409.844228697 Force two-norm initial, final = 0.314348 0.110841 Force max component initial, final = 0.2958 0.0761795 Final line search alpha, max atom move = 1.0015e-06 7.62939e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036239 | 0.036239 | 0.036239 | 0.0 | 72.03 Neigh | 0.0081599 | 0.0081599 | 0.0081599 | 0.0 | 16.22 Comm | 0.001838 | 0.001838 | 0.001838 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.004027 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 18222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18222 -409.86155 -409.86155 -0.54074056 206.36838 122.86032 -330.85092 -409.86155 0 18259 -409.86517 -409.86517 9.7252294 7.7226796 18.636978 2.8160304 -409.86517 0 Loop time of 0.060957 on 1 procs for 37 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.861545159 -409.865170523 -409.865170523 Force two-norm initial, final = 0.367372 0.0387793 Force max component initial, final = 0.284391 0.0160184 Final line search alpha, max atom move = 5.51562e-06 8.83511e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042313 | 0.042313 | 0.042313 | 0.0 | 69.41 Neigh | 0.011203 | 0.011203 | 0.011203 | 0.0 | 18.38 Comm | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.07 Other | | 0.005174 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 18259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18259 -409.88811 -409.88811 -98.36593 116.8205 41.19639 -453.11468 -409.88811 0 18261 -409.88824 -409.88824 119.28512 165.0955 136.13345 56.626412 -409.88824 0 Loop time of 0.019522 on 1 procs for 2 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.888113226 -409.888241027 -409.888241027 Force two-norm initial, final = 0.418473 0.219109 Force max component initial, final = 0.389468 0.141874 Final line search alpha, max atom move = 2.34216e-07 3.32292e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016092 | 0.016092 | 0.016092 | 0.0 | 82.43 Neigh | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 5.97 Comm | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001634 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 18261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18261 -409.91737 -409.91737 -86.9454 180.04565 137.5088 -578.39065 -409.91737 0 18275 -409.92131 -409.92131 62.166467 90.909009 33.190229 62.400162 -409.92131 0 Loop time of 0.030345 on 1 procs for 14 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.917374309 -409.921306 -409.921306 Force two-norm initial, final = 0.591929 0.118165 Force max component initial, final = 0.497069 0.0781056 Final line search alpha, max atom move = 4.32997e-07 3.38195e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023164 | 0.023164 | 0.023164 | 0.0 | 76.34 Neigh | 0.0038092 | 0.0038092 | 0.0038092 | 0.0 | 12.55 Comm | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002295 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 18275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18275 -409.96311 -409.96311 -254.61842 40.348146 1.6413213 -805.84474 -409.96311 0 18282 -409.96551 -409.96551 67.050558 35.835587 55.043882 110.27221 -409.96551 0 Loop time of 0.0305898 on 1 procs for 7 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.963111085 -409.965507963 -409.965507963 Force two-norm initial, final = 0.720524 0.154645 Force max component initial, final = 0.69239 0.0947625 Final line search alpha, max atom move = 2.76105e-07 2.61644e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022763 | 0.022763 | 0.022763 | 0.0 | 74.41 Neigh | 0.0043738 | 0.0043738 | 0.0043738 | 0.0 | 14.30 Comm | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002367 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 18282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18282 -410.01703 -410.01703 -285.94702 8.91585 1.7911779 -868.54808 -410.01703 0 18300 -410.0267 -410.0267 347.35898 806.23611 254.22293 -18.382094 -410.0267 0 18340 -410.03108 -410.03108 80.980405 141.30064 34.819706 66.820868 -410.03108 0 Loop time of 0.097811 on 1 procs for 58 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.017032455 -410.031076718 -410.031076718 Force two-norm initial, final = 0.797198 0.160998 Force max component initial, final = 0.746034 0.1213 Final line search alpha, max atom move = 3.14484e-07 3.8147e-08 Iterations, force evaluations = 58 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06759 | 0.06759 | 0.06759 | 0.0 | 69.10 Neigh | 0.019162 | 0.019162 | 0.019162 | 0.0 | 19.59 Comm | 0.0036445 | 0.0036445 | 0.0036445 | 0.0 | 3.73 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.08 Other | | 0.007321 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 18340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18340 -410.09782 -410.09782 -279.13596 224.28295 -38.407404 -1023.2834 -410.09782 0 18349 -410.10346 -410.10346 23.175352 35.84736 8.918519 24.760176 -410.10346 0 Loop time of 0.0326202 on 1 procs for 9 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.097819084 -410.103459303 -410.103459303 Force two-norm initial, final = 0.949486 0.131673 Force max component initial, final = 0.878513 0.0419959 Final line search alpha, max atom move = 6.20147e-07 2.60436e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025586 | 0.025586 | 0.025586 | 0.0 | 78.44 Neigh | 0.0030801 | 0.0030801 | 0.0030801 | 0.0 | 9.44 Comm | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.00286 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 18349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18349 -410.174 -410.174 -335.88957 137.86086 -70.718229 -1074.8113 -410.174 0 18368 -410.18508 -410.18508 52.545886 107.5565 -9.1707967 59.251951 -410.18508 0 Loop time of 0.048208 on 1 procs for 19 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.174003677 -410.185083245 -410.185083245 Force two-norm initial, final = 0.980504 0.157329 Force max component initial, final = 0.922438 0.0922421 Final line search alpha, max atom move = 2.5055e-07 2.31112e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034142 | 0.034142 | 0.034142 | 0.0 | 70.82 Neigh | 0.0085454 | 0.0085454 | 0.0085454 | 0.0 | 17.73 Comm | 0.0017745 | 0.0017745 | 0.0017745 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003705 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 18368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18368 -410.25777 -410.25777 -339.98167 131.89 -87.330625 -1064.5044 -410.25777 0 18376 -410.26454 -410.26454 168.35009 217.63621 125.1185 162.29555 -410.26454 0 Loop time of 0.028312 on 1 procs for 8 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.257773941 -410.264538036 -410.264538036 Force two-norm initial, final = 0.97254 0.317916 Force max component initial, final = 0.913188 0.186563 Final line search alpha, max atom move = 6.97004e-08 1.30035e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022022 | 0.022022 | 0.022022 | 0.0 | 77.79 Neigh | 0.0030532 | 0.0030532 | 0.0030532 | 0.0 | 10.78 Comm | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002243 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18376 -410.33265 -410.33265 -260.43961 91.937707 59.774468 -933.03101 -410.33265 0 18400 -410.35198 -410.35198 -353.63656 -534.37014 -297.30323 -229.2363 -410.35198 0 18449 -410.36797 -410.36797 58.399946 133.22775 -28.102006 70.074094 -410.36797 0 Loop time of 0.121742 on 1 procs for 73 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.332652946 -410.367971387 -410.367971387 Force two-norm initial, final = 0.864341 0.149218 Force max component initial, final = 0.800015 0.114132 Final line search alpha, max atom move = 5.5516e-07 6.33616e-08 Iterations, force evaluations = 73 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077733 | 0.077733 | 0.077733 | 0.0 | 63.85 Neigh | 0.030259 | 0.030259 | 0.030259 | 0.0 | 24.85 Comm | 0.0049026 | 0.0049026 | 0.0049026 | 0.0 | 4.03 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.06 Other | | 0.00875 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 18449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18449 -410.43844 -410.43844 -445.41979 -183.37996 -63.191078 -1089.6883 -410.43844 0 18476 -410.44703 -410.44703 93.409177 52.118393 199.42447 28.684666 -410.44703 0 Loop time of 0.0624959 on 1 procs for 27 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.438440796 -410.447030982 -410.447030982 Force two-norm initial, final = 1.00267 0.200699 Force max component initial, final = 0.933832 0.170826 Final line search alpha, max atom move = 1.97288e-07 3.3702e-08 Iterations, force evaluations = 27 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041653 | 0.041653 | 0.041653 | 0.0 | 66.65 Neigh | 0.014233 | 0.014233 | 0.014233 | 0.0 | 22.77 Comm | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.004183 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 18476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18476 -410.50548 -410.50548 -428.54218 -457.65558 196.07908 -1024.05 -410.50548 0 18500 -410.5149 -410.5149 50.240467 267.2818 49.467504 -166.0279 -410.5149 0 18511 -410.51637 -410.51637 168.64529 147.81802 184.83371 173.28413 -410.51637 0 Loop time of 0.0735989 on 1 procs for 35 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505475186 -410.51637213 -410.51637213 Force two-norm initial, final = 1.02745 0.264707 Force max component initial, final = 0.877148 0.158197 Final line search alpha, max atom move = 1.20568e-07 1.90735e-08 Iterations, force evaluations = 35 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04694 | 0.04694 | 0.04694 | 0.0 | 63.78 Neigh | 0.01815 | 0.01815 | 0.01815 | 0.0 | 24.66 Comm | 0.0032837 | 0.0032837 | 0.0032837 | 0.0 | 4.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.10 Other | | 0.005131 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 18511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18511 -410.56112 -410.56112 -313.87105 -491.04103 244.65997 -695.2321 -410.56112 0 18519 -410.56432 -410.56432 182.23638 186.66146 223.81905 136.22865 -410.56432 0 Loop time of 0.0336411 on 1 procs for 8 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.561119965 -410.564320608 -410.564320608 Force two-norm initial, final = 0.803116 0.299397 Force max component initial, final = 0.595182 0.191487 Final line search alpha, max atom move = 9.96075e-08 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026881 | 0.026881 | 0.026881 | 0.0 | 79.91 Neigh | 0.0026567 | 0.0026567 | 0.0026567 | 0.0 | 7.90 Comm | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.11 Other | | 0.002958 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18519 -410.58885 -410.58885 -148.0588 -421.2658 374.65925 -397.56985 -410.58885 0 18558 -410.60194 -410.60194 55.230842 0.74184347 120.68826 44.262423 -410.60194 0 Loop time of 0.0729861 on 1 procs for 39 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.588850883 -410.601937022 -410.601937022 Force two-norm initial, final = 0.626597 0.213402 Force max component initial, final = 0.360506 0.103227 Final line search alpha, max atom move = 1.84771e-07 1.90735e-08 Iterations, force evaluations = 39 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048571 | 0.048571 | 0.048571 | 0.0 | 66.55 Neigh | 0.01596 | 0.01596 | 0.01596 | 0.0 | 21.87 Comm | 0.0027342 | 0.0027342 | 0.0027342 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.08 Other | | 0.005659 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18103 ave 18103 max 18103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18103 Ave neighs/atom = 156.06 Neighbor list builds = 33 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 : 18558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18558 -410.60927 -410.60927 -37.307412 -465.30601 453.58833 -100.20456 -410.60927 0 18561 -410.60946 -410.60946 76.938527 102.40916 35.242297 93.16413 -410.60946 0 Loop time of 0.0183442 on 1 procs for 3 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.609272549 -410.609458145 -410.609458145 Force two-norm initial, final = 0.584316 0.198671 Force max component initial, final = 0.398105 0.0876484 Final line search alpha, max atom move = 2.17614e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015482 | 0.015482 | 0.015482 | 0.0 | 84.40 Neigh | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 4.21 Comm | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001508 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 18561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18561 -410.59616 -410.59616 262.52846 -66.761828 481.38778 372.95941 -410.59616 0 18577 -410.60038 -410.60038 39.173666 49.899636 113.52455 -45.903194 -410.60038 0 Loop time of 0.0302451 on 1 procs for 16 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.596164466 -410.600376976 -410.600376976 Force two-norm initial, final = 0.563721 0.157077 Force max component initial, final = 0.411831 0.0971192 Final line search alpha, max atom move = 3.41607e-07 3.31766e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024588 | 0.024588 | 0.024588 | 0.0 | 81.30 Neigh | 0.0022449 | 0.0022449 | 0.0022449 | 0.0 | 7.42 Comm | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.12 Other | | 0.002365 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 18577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18577 -410.57548 -410.57548 434.70654 133.65907 604.90136 565.55919 -410.57548 0 18588 -410.57704 -410.57704 39.781505 27.623839 47.061264 44.659413 -410.57704 0 Loop time of 0.030303 on 1 procs for 11 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.5754842 -410.577037022 -410.577037022 Force two-norm initial, final = 0.746609 0.0961715 Force max component initial, final = 0.517578 0.0402703 Final line search alpha, max atom move = 9.47274e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022514 | 0.022514 | 0.022514 | 0.0 | 74.30 Neigh | 0.0043838 | 0.0043838 | 0.0043838 | 0.0 | 14.47 Comm | 0.00103 | 0.00103 | 0.00103 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002351 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 18588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18588 -410.5454 -410.5454 530.6543 199.89264 533.61633 858.45394 -410.5454 0 18600 -410.54872 -410.54872 -36.432711 -86.30697 69.448694 -92.439858 -410.54872 0 18602 -410.54875 -410.54875 86.635836 78.60674 83.48164 97.819129 -410.54875 0 Loop time of 0.0398481 on 1 procs for 14 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.545401475 -410.548750328 -410.548750328 Force two-norm initial, final = 0.903686 0.160015 Force max component initial, final = 0.734736 0.0837219 Final line search alpha, max atom move = 2.94172e-07 2.46287e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027479 | 0.027479 | 0.027479 | 0.0 | 68.96 Neigh | 0.0076683 | 0.0076683 | 0.0076683 | 0.0 | 19.24 Comm | 0.001462 | 0.001462 | 0.001462 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.00318 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 18602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18602 -410.5151 -410.5151 580.1365 232.97196 518.38403 989.05353 -410.5151 0 18615 -410.51927 -410.51927 94.618215 141.70365 -48.805486 190.95648 -410.51927 0 Loop time of 0.0383179 on 1 procs for 13 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.515104966 -410.519265456 -410.519265456 Force two-norm initial, final = 1.01248 0.22716 Force max component initial, final = 0.846795 0.163495 Final line search alpha, max atom move = 2.33322e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026773 | 0.026773 | 0.026773 | 0.0 | 69.87 Neigh | 0.0070946 | 0.0070946 | 0.0070946 | 0.0 | 18.52 Comm | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002982 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18615 -410.48779 -410.48779 531.32961 240.29886 304.53624 1049.1537 -410.48779 0 18628 -410.49266 -410.49266 99.63057 102.3006 99.646836 96.944277 -410.49266 0 Loop time of 0.038198 on 1 procs for 13 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487788754 -410.492656874 -410.492656874 Force two-norm initial, final = 0.987685 0.191512 Force max component initial, final = 0.898575 0.0876492 Final line search alpha, max atom move = 2.29423e-07 2.01087e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024676 | 0.024676 | 0.024676 | 0.0 | 64.60 Neigh | 0.0092659 | 0.0092659 | 0.0092659 | 0.0 | 24.26 Comm | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002708 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18628 -410.46731 -410.46731 449.27565 154.42571 360.63112 832.77011 -410.46731 0 18642 -410.47228 -410.47228 19.945177 128.00044 -7.4905362 -60.674375 -410.47228 0 Loop time of 0.0408361 on 1 procs for 14 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467308264 -410.472277316 -410.472277316 Force two-norm initial, final = 0.823872 0.181627 Force max component initial, final = 0.713485 0.109715 Final line search alpha, max atom move = 3.47692e-07 3.8147e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030267 | 0.030267 | 0.030267 | 0.0 | 74.12 Neigh | 0.0052648 | 0.0052648 | 0.0052648 | 0.0 | 12.89 Comm | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003886 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18055 ave 18055 max 18055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18055 Ave neighs/atom = 155.647 Neighbor list builds = 11 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 : 18642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18642 -410.45676 -410.45676 269.51983 161.97851 155.17241 491.40858 -410.45676 0 18643 -410.45676 -410.45676 269.51983 161.97851 155.17241 491.40858 -410.45676 0 Loop time of 0.0167241 on 1 procs for 1 steps with 116 atoms 119.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456761877 -410.456761877 -410.456761877 Force two-norm initial, final = 0.503362 0.503362 Force max component initial, final = 0.421165 0.421165 Final line search alpha, max atom move = 4.52875e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013581 | 0.013581 | 0.013581 | 0.0 | 81.20 Neigh | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 6.77 Comm | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001455 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 18643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18643 -410.45114 -410.45114 425.05334 191.12674 224.95124 859.08203 -410.45114 0 18681 -410.46011 -410.46011 8.1520032 20.339515 -17.066186 21.182681 -410.46011 0 Loop time of 0.0737162 on 1 procs for 38 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451137793 -410.460107574 -410.460107574 Force two-norm initial, final = 0.813298 0.0730197 Force max component initial, final = 0.736281 0.0181539 Final line search alpha, max atom move = 1.11272e-06 2.02003e-08 Iterations, force evaluations = 38 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047198 | 0.047198 | 0.047198 | 0.0 | 64.03 Neigh | 0.017911 | 0.017911 | 0.017911 | 0.0 | 24.30 Comm | 0.0032701 | 0.0032701 | 0.0032701 | 0.0 | 4.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.005281 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 18681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18681 -410.4663 -410.4663 47.060293 47.104917 -41.513429 135.58939 -410.4663 0 18683 -410.4663 -410.4663 45.878177 46.011378 -41.97017 133.59332 -410.4663 0 Loop time of 0.020525 on 1 procs for 2 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.466304319 -410.466304479 -410.466304479 Force two-norm initial, final = 0.149911 0.148425 Force max component initial, final = 0.116246 0.114535 Final line search alpha, max atom move = 3.3306e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01562 | 0.01562 | 0.01562 | 0.0 | 76.10 Neigh | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 11.78 Comm | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001735 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 18683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18683 -410.48037 -410.48037 -18.864471 45.2215 -151.80444 49.989527 -410.48037 0 18692 -410.48092 -410.48092 161.126 74.169976 225.61618 183.59185 -410.48092 0 Loop time of 0.026963 on 1 procs for 9 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.480370091 -410.480919554 -410.480919554 Force two-norm initial, final = 0.187696 0.260302 Force max component initial, final = 0.130148 0.19344 Final line search alpha, max atom move = 1.44686e-07 2.7988e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022244 | 0.022244 | 0.022244 | 0.0 | 82.50 Neigh | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 5.56 Comm | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002349 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 18692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18692 -410.49989 -410.49989 -8.9968638 23.87595 31.831914 -82.698455 -410.49989 0 18694 -410.49992 -410.49992 63.326816 -11.3357 -19.338413 220.65456 -410.49992 0 Loop time of 0.0166721 on 1 procs for 2 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.499894397 -410.499922162 -410.499922162 Force two-norm initial, final = 0.148205 0.226017 Force max component initial, final = 0.070891 0.189172 Final line search alpha, max atom move = 2.10561e-07 3.98322e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013917 | 0.013917 | 0.013917 | 0.0 | 83.48 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 4.64 Comm | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001403 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 18694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18694 -410.51921 -410.51921 -194.56219 -123.40842 -283.50734 -176.7708 -410.51921 0 18700 -410.52199 -410.52199 16.06827 30.648257 -43.749989 61.306543 -410.52199 0 18706 -410.52246 -410.52246 48.610529 30.459018 74.133936 41.238633 -410.52246 0 Loop time of 0.0231841 on 1 procs for 12 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.519209356 -410.52245795 -410.52245795 Force two-norm initial, final = 0.395819 0.0995693 Force max component initial, final = 0.243016 0.0635417 Final line search alpha, max atom move = 1.17673e-06 7.47716e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018862 | 0.018862 | 0.018862 | 0.0 | 81.36 Neigh | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 6.76 Comm | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.00189 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 18706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18706 -410.54188 -410.54188 -269.8385 -125.59998 -260.80189 -423.11363 -410.54188 0 18716 -410.54356 -410.54356 57.01089 46.995646 46.633491 77.403532 -410.54356 0 Loop time of 0.030251 on 1 procs for 10 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.541877074 -410.54355577 -410.54355577 Force two-norm initial, final = 0.480164 0.114736 Force max component initial, final = 0.362618 0.0663329 Final line search alpha, max atom move = 4.53401e-07 3.00754e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022984 | 0.022984 | 0.022984 | 0.0 | 75.98 Neigh | 0.0033872 | 0.0033872 | 0.0033872 | 0.0 | 11.20 Comm | 0.00143 | 0.00143 | 0.00143 | 0.0 | 4.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002426 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 18716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18716 -410.5609 -410.5609 -278.70939 -126.69342 -327.04029 -382.39446 -410.5609 0 18725 -410.56267 -410.56267 23.295324 5.858364 -40.950011 104.97762 -410.56267 0 Loop time of 0.0282781 on 1 procs for 9 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.560899958 -410.562673258 -410.562673258 Force two-norm initial, final = 0.472976 0.124625 Force max component initial, final = 0.327643 0.0899426 Final line search alpha, max atom move = 4.37762e-07 3.93735e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020139 | 0.020139 | 0.020139 | 0.0 | 71.22 Neigh | 0.0049834 | 0.0049834 | 0.0049834 | 0.0 | 17.62 Comm | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002087 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 18725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18725 -410.5769 -410.5769 -262.61749 -106.40661 -416.03281 -265.41305 -410.5769 0 18745 -410.5786 -410.5786 28.343349 59.104851 27.607828 -1.6826319 -410.5786 0 Loop time of 0.046325 on 1 procs for 20 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.576900044 -410.578598137 -410.578598137 Force two-norm initial, final = 0.447325 0.0765214 Force max component initial, final = 0.356389 0.0506202 Final line search alpha, max atom move = 1.50719e-06 7.62939e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034087 | 0.034087 | 0.034087 | 0.0 | 73.58 Neigh | 0.006623 | 0.006623 | 0.006623 | 0.0 | 14.30 Comm | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.003885 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 18745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18745 -410.58616 -410.58616 -111.18615 142.52719 -297.42472 -178.66092 -410.58616 0 18748 -410.58622 -410.58622 80.164087 160.92567 9.8569718 69.709615 -410.58622 0 Loop time of 0.0189261 on 1 procs for 3 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.586159673 -410.586222069 -410.586222069 Force two-norm initial, final = 0.327281 0.162678 Force max component initial, final = 0.254731 0.137794 Final line search alpha, max atom move = 2.76842e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016207 | 0.016207 | 0.016207 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.002162 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 18748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18748 -410.58122 -410.58122 159.50793 514.99602 -211.29359 174.82135 -410.58122 0 18751 -410.58128 -410.58128 82.365742 157.93793 5.9475238 83.211775 -410.58128 0 Loop time of 0.019927 on 1 procs for 3 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 = -410.58121867 -410.581283681 -410.581283681 Force two-norm initial, final = 0.502111 0.160686 Force max component initial, final = 0.441011 0.13522 Final line search alpha, max atom move = 2.36886e-07 3.20318e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017513 | 0.017513 | 0.017513 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001815 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 18751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18751 -410.55814 -410.55814 362.3049 713.90804 -116.4899 489.49655 -410.55814 0 18752 -410.55814 -410.55814 362.3049 713.90804 -116.4899 489.49655 -410.55814 0 Loop time of 0.0188329 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.558136081 -410.558136081 -410.558136081 Force two-norm initial, final = 0.758411 0.758411 Force max component initial, final = 0.61138 0.61138 Final line search alpha, max atom move = 1.55987e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016426 | 0.016426 | 0.016426 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00183 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 18752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18752 -410.51164 -410.51164 770.38088 1304.3944 -171.85338 1178.6016 -410.51164 0 18768 -410.51635 -410.51635 -14.106819 -59.622746 -39.376762 56.679052 -410.51635 0 Loop time of 0.040489 on 1 procs for 16 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 = -410.511643765 -410.516353173 -410.516353173 Force two-norm initial, final = 1.54767 0.0898423 Force max component initial, final = 1.11706 0.0510533 Final line search alpha, max atom move = 1.4944e-06 7.62939e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028205 | 0.028205 | 0.028205 | 0.0 | 69.66 Neigh | 0.0073962 | 0.0073962 | 0.0073962 | 0.0 | 18.27 Comm | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.12 Other | | 0.003302 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 18768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18768 -410.45091 -410.45091 432.70234 397.19541 -44.201146 945.11275 -410.45091 0 18785 -410.45549 -410.45549 122.96507 34.86428 121.99496 212.03598 -410.45549 0 Loop time of 0.0401869 on 1 procs for 17 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.450907397 -410.45548627 -410.45548627 Force two-norm initial, final = 0.928394 0.222254 Force max component initial, final = 0.809822 0.181671 Final line search alpha, max atom move = 1.94196e-07 3.52799e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028036 | 0.028036 | 0.028036 | 0.0 | 69.76 Neigh | 0.0074561 | 0.0074561 | 0.0074561 | 0.0 | 18.55 Comm | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003183 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18785 -410.3724 -410.3724 569.93567 297.32938 148.59964 1263.878 -410.3724 0 18800 -410.37921 -410.37921 -390.96808 -450.00783 -694.55049 -28.345932 -410.37921 0 18819 -410.38054 -410.38054 -48.707336 -51.073331 -144.12773 49.079058 -410.38054 0 Loop time of 0.0572031 on 1 procs for 34 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.372398883 -410.380544787 -410.380544787 Force two-norm initial, final = 1.17631 0.144595 Force max component initial, final = 1.0832 0.123569 Final line search alpha, max atom move = 5.48419e-07 6.77675e-08 Iterations, force evaluations = 34 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040617 | 0.040617 | 0.040617 | 0.0 | 71.01 Neigh | 0.0098979 | 0.0098979 | 0.0098979 | 0.0 | 17.30 Comm | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 3.79 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.004444 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 18819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18819 -410.28744 -410.28744 371.69921 13.219385 -92.501272 1194.3795 -410.28744 0 18844 -410.29469 -410.29469 102.51132 180.88634 25.557792 101.08984 -410.29469 0 Loop time of 0.0537121 on 1 procs for 25 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.287443079 -410.294694942 -410.294694942 Force two-norm initial, final = 1.08196 0.191756 Force max component initial, final = 1.0241 0.155173 Final line search alpha, max atom move = 2.03391e-07 3.15608e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034237 | 0.034237 | 0.034237 | 0.0 | 63.74 Neigh | 0.013226 | 0.013226 | 0.013226 | 0.0 | 24.62 Comm | 0.0022063 | 0.0022063 | 0.0022063 | 0.0 | 4.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.004 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 18844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18844 -410.19467 -410.19467 494.72294 80.499136 93.184735 1310.485 -410.19467 0 18900 -410.20777 -410.20777 -43.910728 -37.141762 -180.97053 86.380108 -410.20777 0 18902 -410.2078 -410.2078 62.524663 79.777208 31.425824 76.370956 -410.2078 0 Loop time of 0.0834501 on 1 procs for 58 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 = -410.194667158 -410.207796052 -410.207796052 Force two-norm initial, final = 1.19278 0.120461 Force max component initial, final = 1.12391 0.0684585 Final line search alpha, max atom move = 4.29886e-07 2.94293e-08 Iterations, force evaluations = 58 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056369 | 0.056369 | 0.056369 | 0.0 | 67.55 Neigh | 0.017435 | 0.017435 | 0.017435 | 0.0 | 20.89 Comm | 0.0033391 | 0.0033391 | 0.0033391 | 0.0 | 4.00 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.08 Other | | 0.006221 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18902 -410.11122 -410.11122 431.12838 -109.31719 106.6093 1296.093 -410.11122 0 18912 -410.11678 -410.11678 133.79437 106.28663 105.38721 189.70926 -410.11678 0 Loop time of 0.0253279 on 1 procs for 10 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.111218074 -410.116775344 -410.116775344 Force two-norm initial, final = 1.17938 0.24555 Force max component initial, final = 1.11196 0.162715 Final line search alpha, max atom move = 1.0112e-07 1.64537e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019478 | 0.019478 | 0.019478 | 0.0 | 76.90 Neigh | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 11.76 Comm | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001962 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 18912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18912 -410.02391 -410.02391 500.88816 -83.299323 176.72001 1409.2438 -410.02391 0 18959 -410.03713 -410.03713 124.96657 195.84173 56.902461 122.15552 -410.03713 0 Loop time of 0.0866909 on 1 procs for 47 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.023906282 -410.037126012 -410.037126012 Force two-norm initial, final = 1.26958 0.216993 Force max component initial, final = 1.20938 0.168188 Final line search alpha, max atom move = 1.79755e-07 3.02326e-08 Iterations, force evaluations = 47 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055818 | 0.055818 | 0.055818 | 0.0 | 64.39 Neigh | 0.021261 | 0.021261 | 0.021261 | 0.0 | 24.53 Comm | 0.003453 | 0.003453 | 0.003453 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.09 Other | | 0.006083 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 53 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 : 18959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18959 -410.03718 -410.03718 124.74212 195.70183 56.988511 121.53601 -410.03718 0 18960 -410.03718 -410.03718 124.74212 195.70183 56.988511 121.53601 -410.03718 0 Loop time of 0.0158911 on 1 procs for 1 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 = -410.037178243 -410.037178243 -410.037178243 Force two-norm initial, final = 0.216659 0.216659 Force max component initial, final = 0.168009 0.168009 Final line search alpha, max atom move = 2.27053e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013988 | 0.013988 | 0.013988 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001429 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 18960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18960 -409.96053 -409.96053 512.04252 125.92342 115.80422 1294.3999 -409.96053 0 18990 -409.96877 -409.96877 102.89706 154.57299 70.296144 83.822033 -409.96877 0 Loop time of 0.0655618 on 1 procs for 30 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.960527863 -409.968767915 -409.968767915 Force two-norm initial, final = 1.15868 0.180543 Force max component initial, final = 1.11124 0.132772 Final line search alpha, max atom move = 2.43863e-07 3.23782e-08 Iterations, force evaluations = 30 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04008 | 0.04008 | 0.04008 | 0.0 | 61.13 Neigh | 0.017973 | 0.017973 | 0.017973 | 0.0 | 27.41 Comm | 0.0029697 | 0.0029697 | 0.0029697 | 0.0 | 4.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.004489 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18990 -409.90975 -409.90975 469.21737 169.57126 105.15057 1132.9303 -409.90975 0 18997 -409.9134 -409.9134 86.856432 85.186484 87.447334 87.935478 -409.9134 0 Loop time of 0.0259981 on 1 procs for 7 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.909747073 -409.913404287 -409.913404287 Force two-norm initial, final = 1.02252 0.190283 Force max component initial, final = 0.973013 0.0755142 Final line search alpha, max atom move = 2.27705e-07 1.7195e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018762 | 0.018762 | 0.018762 | 0.0 | 72.17 Neigh | 0.0043004 | 0.0043004 | 0.0043004 | 0.0 | 16.54 Comm | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001966 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 11 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 : 18997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18997 -409.87045 -409.87045 361.54594 73.907195 89.963869 920.76674 -409.87045 0 19000 -409.8707 -409.8707 232.20457 210.61289 210.8034 275.19741 -409.8707 0 19085 -409.89016 -409.89016 48.639248 31.916569 30.844307 83.156867 -409.89016 0 Loop time of 0.123493 on 1 procs for 88 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.870445877 -409.890164368 -409.890164368 Force two-norm initial, final = 0.82517 0.100492 Force max component initial, final = 0.79109 0.0714428 Final line search alpha, max atom move = 6.52108e-07 4.65884e-08 Iterations, force evaluations = 88 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080568 | 0.080568 | 0.080568 | 0.0 | 65.24 Neigh | 0.029196 | 0.029196 | 0.029196 | 0.0 | 23.64 Comm | 0.004972 | 0.004972 | 0.004972 | 0.0 | 4.03 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.08 Other | | 0.008641 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 19085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19085 -409.8636 -409.8636 181.70866 -66.176257 -1.499063 612.8013 -409.8636 0 19093 -409.86475 -409.86475 -82.599654 -83.360551 -81.089153 -83.349258 -409.86475 0 Loop time of 0.0300541 on 1 procs for 8 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.863595846 -409.864754358 -409.864754358 Force two-norm initial, final = 0.552534 0.136314 Force max component initial, final = 0.526643 0.0716609 Final line search alpha, max atom move = 1.07981e-06 7.73803e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020617 | 0.020617 | 0.020617 | 0.0 | 68.60 Neigh | 0.0060341 | 0.0060341 | 0.0060341 | 0.0 | 20.08 Comm | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002198 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 19093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19093 -409.84614 -409.84614 -46.935932 -242.81026 -130.91501 232.91747 -409.84614 0 19096 -409.84617 -409.84617 69.806053 43.22813 76.879363 89.310665 -409.84617 0 Loop time of 0.025898 on 1 procs for 3 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.846141406 -409.846173599 -409.846173599 Force two-norm initial, final = 0.324242 0.14198 Force max component initial, final = 0.208718 0.0767534 Final line search alpha, max atom move = 4.97007e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019359 | 0.019359 | 0.019359 | 0.0 | 74.75 Neigh | 0.0035362 | 0.0035362 | 0.0035362 | 0.0 | 13.65 Comm | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002088 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 19096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19096 -409.83368 -409.83368 58.201187 -112.96997 27.530823 260.04271 -409.83368 0 19097 -409.83368 -409.83368 58.201187 -112.96997 27.530823 260.04271 -409.83368 0 Loop time of 0.017916 on 1 procs for 1 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.833678857 -409.833678857 -409.833678857 Force two-norm initial, final = 0.273455 0.273455 Force max component initial, final = 0.223512 0.223512 Final line search alpha, max atom move = 8.53355e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015296 | 0.015296 | 0.015296 | 0.0 | 85.37 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 4.05 Comm | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001362 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 19097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19097 -409.82739 -409.82739 40.03801 -204.199 -5.6634611 329.97649 -409.82739 0 19100 -409.82746 -409.82746 -171.39268 307.18045 -361.58042 -459.77806 -409.82746 0 19105 -409.82857 -409.82857 72.392526 98.974072 38.134038 80.069467 -409.82857 0 Loop time of 0.0293212 on 1 procs for 8 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.827391506 -409.828569843 -409.828569843 Force two-norm initial, final = 0.35955 0.143115 Force max component initial, final = 0.283621 0.0850841 Final line search alpha, max atom move = 4.20822e-07 3.58053e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023349 | 0.023349 | 0.023349 | 0.0 | 79.63 Neigh | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 8.10 Comm | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 3.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.15 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002582 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 19105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19105 -409.82869 -409.82869 72.957154 109.97283 29.893864 79.004771 -409.82869 0 19106 -409.82869 -409.82869 72.957154 109.97283 29.893864 79.004771 -409.82869 0 Loop time of 0.015835 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.828691682 -409.828691682 -409.828691682 Force two-norm initial, final = 0.147157 0.147157 Force max component initial, final = 0.0945239 0.0945239 Final line search alpha, max atom move = 4.0357e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013952 | 0.013952 | 0.013952 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001396 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19106 -409.83488 -409.83488 93.119535 220.31141 45.816013 13.231183 -409.83488 0 19109 -409.83488 -409.83488 90.912493 217.16714 43.83562 11.734716 -409.83488 0 Loop time of 0.0228519 on 1 procs for 3 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.834883579 -409.834883885 -409.834883885 Force two-norm initial, final = 0.215051 0.212296 Force max component initial, final = 0.189362 0.18666 Final line search alpha, max atom move = 2.04366e-07 3.8147e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019978 | 0.019978 | 0.019978 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002184 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 19109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19109 -409.84665 -409.84665 109.00262 388.77325 77.045181 -138.81056 -409.84665 0 19113 -409.84674 -409.84674 124.51797 165.86669 190.07169 17.615533 -409.84674 0 Loop time of 0.0245848 on 1 procs for 4 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.846651327 -409.846739499 -409.846739499 Force two-norm initial, final = 0.378845 0.243154 Force max component initial, final = 0.334159 0.163385 Final line search alpha, max atom move = 1.46134e-07 2.38761e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018792 | 0.018792 | 0.018792 | 0.0 | 76.44 Neigh | 0.0029669 | 0.0029669 | 0.0029669 | 0.0 | 12.07 Comm | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001984 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 19113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19113 -409.86369 -409.86369 101.22141 337.13432 225.66018 -259.13026 -409.86369 0 19121 -409.86474 -409.86474 40.520887 42.82571 39.267344 39.469606 -409.86474 0 Loop time of 0.031364 on 1 procs for 8 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.86369171 -409.864742618 -409.864742618 Force two-norm initial, final = 0.443877 0.074254 Force max component initial, final = 0.289771 0.0368041 Final line search alpha, max atom move = 1.19427e-06 4.3954e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023726 | 0.023726 | 0.023726 | 0.0 | 75.65 Neigh | 0.0039968 | 0.0039968 | 0.0039968 | 0.0 | 12.74 Comm | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002517 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 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 : 19121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19121 -409.88802 -409.88802 -71.198758 150.33542 60.892571 -424.82426 -409.88802 0 19123 -409.88812 -409.88812 105.87154 132.36293 104.37944 80.872258 -409.88812 0 Loop time of 0.017467 on 1 procs for 2 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.888021504 -409.888117879 -409.888117879 Force two-norm initial, final = 0.41179 0.205586 Force max component initial, final = 0.365146 0.113744 Final line search alpha, max atom move = 2.76729e-07 3.14762e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014702 | 0.014702 | 0.014702 | 0.0 | 84.17 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 4.45 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001434 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 19123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19123 -409.91768 -409.91768 -102.74011 146.66067 106.17962 -561.06061 -409.91768 0 19131 -409.92176 -409.92176 34.077196 -21.302662 -26.564495 150.09874 -409.92176 0 Loop time of 0.0248749 on 1 procs for 8 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.917683822 -409.92175885 -409.92175885 Force two-norm initial, final = 0.577385 0.168396 Force max component initial, final = 0.482182 0.129022 Final line search alpha, max atom move = 3.04241e-07 3.92538e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019108 | 0.019108 | 0.019108 | 0.0 | 76.81 Neigh | 0.0030489 | 0.0030489 | 0.0030489 | 0.0 | 12.26 Comm | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.00186 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 19131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19131 -409.96274 -409.96274 -278.24352 -73.090208 -56.094166 -705.5462 -409.96274 0 19155 -409.96986 -409.96986 71.077242 40.953334 93.060739 79.217652 -409.96986 0 Loop time of 0.0540769 on 1 procs for 24 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.962736817 -409.969856847 -409.969856847 Force two-norm initial, final = 0.661516 0.126079 Force max component initial, final = 0.606234 0.0799319 Final line search alpha, max atom move = 7.08393e-07 5.66231e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034535 | 0.034535 | 0.034535 | 0.0 | 63.86 Neigh | 0.01385 | 0.01385 | 0.01385 | 0.0 | 25.61 Comm | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.003506 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 Neighbor list builds = 33 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 : 19155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19155 -410.0258 -410.0258 -292.46152 31.899692 34.63981 -943.92407 -410.0258 0 19184 -410.03247 -410.03247 -76.395921 -38.483948 -124.41484 -66.288975 -410.03247 0 Loop time of 0.0651178 on 1 procs for 29 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.025797292 -410.032466699 -410.032466699 Force two-norm initial, final = 0.856329 0.13421 Force max component initial, final = 0.81072 0.106814 Final line search alpha, max atom move = 6.61405e-07 7.06473e-08 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038936 | 0.038936 | 0.038936 | 0.0 | 59.79 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 30.06 Comm | 0.0025566 | 0.0025566 | 0.0025566 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.06 Other | | 0.004015 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 42 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 : 19184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19184 -410.09911 -410.09911 -435.0927 45.516229 -197.41639 -1153.3779 -410.09911 0 19200 -410.10588 -410.10588 60.393606 48.059995 172.79851 -39.677691 -410.10588 0 19236 -410.10944 -410.10944 28.363416 -19.203043 15.94314 88.350152 -410.10944 0 Loop time of 0.104125 on 1 procs for 52 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.09911356 -410.109439889 -410.109439889 Force two-norm initial, final = 1.04378 0.0971137 Force max component initial, final = 0.990315 0.0758758 Final line search alpha, max atom move = 6.90277e-07 5.23753e-08 Iterations, force evaluations = 52 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06913 | 0.06913 | 0.06913 | 0.0 | 66.39 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 22.37 Comm | 0.0040901 | 0.0040901 | 0.0040901 | 0.0 | 3.93 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.07 Other | | 0.007523 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 51 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 : 19236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19236 -410.18549 -410.18549 -344.80851 94.998848 -65.902121 -1063.5223 -410.18549 0 19267 -410.19244 -410.19244 8.228187 33.729363 2.6177116 -11.662513 -410.19244 0 Loop time of 0.0681839 on 1 procs for 31 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 = -410.185494096 -410.19243832 -410.19243832 Force two-norm initial, final = 0.960444 0.0668659 Force max component initial, final = 0.912672 0.0289261 Final line search alpha, max atom move = 1.90735e-06 5.51721e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045601 | 0.045601 | 0.045601 | 0.0 | 66.88 Neigh | 0.014807 | 0.014807 | 0.014807 | 0.0 | 21.72 Comm | 0.0025938 | 0.0025938 | 0.0025938 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.06 Other | | 0.005141 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 19267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19267 -410.26873 -410.26873 -394.19397 61.145503 -74.086268 -1169.6411 -410.26873 0 19281 -410.27494 -410.27494 48.84304 73.163425 -11.11127 84.476965 -410.27494 0 Loop time of 0.042083 on 1 procs for 14 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.26873214 -410.274942977 -410.274942977 Force two-norm initial, final = 1.05034 0.182754 Force max component initial, final = 1.00335 0.0724852 Final line search alpha, max atom move = 2.63136e-07 1.90735e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027602 | 0.027602 | 0.027602 | 0.0 | 65.59 Neigh | 0.0098879 | 0.0098879 | 0.0098879 | 0.0 | 23.50 Comm | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.002851 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 19281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19281 -410.34766 -410.34766 -397.78116 -56.362141 -75.597035 -1061.3843 -410.34766 0 19300 -410.35811 -410.35811 82.73583 -108.93538 -30.586251 387.72912 -410.35811 0 19368 -410.37081 -410.37081 36.003858 48.357947 -4.3030158 63.956642 -410.37081 0 Loop time of 0.15904 on 1 procs for 87 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.347658384 -410.370811332 -410.370811332 Force two-norm initial, final = 0.951298 0.123712 Force max component initial, final = 0.910073 0.0548556 Final line search alpha, max atom move = 6.95407e-07 3.8147e-08 Iterations, force evaluations = 87 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096377 | 0.096377 | 0.096377 | 0.0 | 60.60 Neigh | 0.044745 | 0.044745 | 0.044745 | 0.0 | 28.13 Comm | 0.006494 | 0.006494 | 0.006494 | 0.0 | 4.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.07 Other | | 0.01129 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 19368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19368 -410.44311 -410.44311 -478.1677 -276.92653 -40.281808 -1117.2948 -410.44311 0 19378 -410.44766 -410.44766 102.30683 101.69615 115.27982 89.944508 -410.44766 0 Loop time of 0.0337608 on 1 procs for 10 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443107792 -410.447660291 -410.447660291 Force two-norm initial, final = 1.03235 0.19588 Force max component initial, final = 0.957481 0.0987342 Final line search alpha, max atom move = 2.85992e-07 2.82372e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023966 | 0.023966 | 0.023966 | 0.0 | 70.99 Neigh | 0.0058753 | 0.0058753 | 0.0058753 | 0.0 | 17.40 Comm | 0.001245 | 0.001245 | 0.001245 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002643 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 19378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19378 -410.50374 -410.50374 -408.02158 -404.37832 112.83138 -932.51779 -410.50374 0 19400 -410.51585 -410.51585 130.78263 104.3604 159.97603 128.01145 -410.51585 0 19452 -410.52525 -410.52525 13.761627 43.929123 -15.237817 12.593576 -410.52525 0 Loop time of 0.109565 on 1 procs for 74 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.503735238 -410.525250821 -410.525250821 Force two-norm initial, final = 0.934997 0.050798 Force max component initial, final = 0.798749 0.0376088 Final line search alpha, max atom move = 4.05724e-06 1.52588e-07 Iterations, force evaluations = 74 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074906 | 0.074906 | 0.074906 | 0.0 | 68.37 Neigh | 0.0221 | 0.0221 | 0.0221 | 0.0 | 20.17 Comm | 0.0042303 | 0.0042303 | 0.0042303 | 0.0 | 3.86 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.07 Other | | 0.008235 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 19452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19452 -410.57335 -410.57335 -477.68053 -607.31967 57.345084 -883.067 -410.57335 0 19466 -410.57627 -410.57627 79.986557 71.992771 79.410012 88.556887 -410.57627 0 Loop time of 0.0384281 on 1 procs for 14 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.573345783 -410.576271457 -410.576271457 Force two-norm initial, final = 0.946051 0.143809 Force max component initial, final = 0.756023 0.0758172 Final line search alpha, max atom move = 3.39712e-07 2.5756e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027965 | 0.027965 | 0.027965 | 0.0 | 72.77 Neigh | 0.0059705 | 0.0059705 | 0.0059705 | 0.0 | 15.54 Comm | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.003092 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19466 -410.60356 -410.60356 -255.51336 -557.19641 253.5302 -462.87387 -410.60356 0 19483 -410.60613 -410.60613 40.708421 -24.128264 102.98561 43.267916 -410.60613 0 Loop time of 0.037215 on 1 procs for 17 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.603560617 -410.606130961 -410.606130961 Force two-norm initial, final = 0.668996 0.122923 Force max component initial, final = 0.47683 0.088087 Final line search alpha, max atom move = 4.71702e-07 4.15509e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029315 | 0.029315 | 0.029315 | 0.0 | 78.77 Neigh | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 9.60 Comm | 0.001209 | 0.001209 | 0.001209 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.11 Other | | 0.003077 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 19483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19483 -410.61219 -410.61219 -44.813589 -458.20822 412.32792 -88.560464 -410.61219 0 19485 -410.61241 -410.61241 113.53809 101.70989 119.99834 118.90602 -410.61241 0 Loop time of 0.020895 on 1 procs for 2 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.612189328 -410.61241332 -410.61241332 Force two-norm initial, final = 0.539241 0.187741 Force max component initial, final = 0.392031 0.102621 Final line search alpha, max atom move = 2.65078e-07 2.72025e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018257 | 0.018257 | 0.018257 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.002016 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19485 -410.60027 -410.60027 303.13535 -37.010269 542.5338 403.88252 -410.60027 0 19489 -410.60033 -410.60033 31.669162 56.284401 25.153171 13.569914 -410.60033 0 Loop time of 0.027962 on 1 procs for 4 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.600271198 -410.600325684 -410.600325684 Force two-norm initial, final = 0.585135 0.0965006 Force max component initial, final = 0.464126 0.0481707 Final line search alpha, max atom move = 9.41193e-07 4.5338e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024311 | 0.024311 | 0.024311 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.12 Other | | 0.002764 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19489 -410.57529 -410.57529 429.90191 143.50617 516.33235 629.86722 -410.57529 0 19491 -410.57532 -410.57532 79.265091 -134.34326 149.05472 223.08381 -410.57532 0 Loop time of 0.0215631 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.575294418 -410.575316218 -410.575316218 Force two-norm initial, final = 0.73411 0.322256 Force max component initial, final = 0.538943 0.190906 Final line search alpha, max atom move = 9.99106e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017447 | 0.017447 | 0.017447 | 0.0 | 80.91 Neigh | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 6.91 Comm | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001907 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19491 -410.54113 -410.54113 578.55286 32.684589 649.81629 1053.1577 -410.54113 0 19500 -410.54751 -410.54751 48.012237 -50.542928 -166.54492 361.12456 -410.54751 0 19504 -410.54887 -410.54887 107.06943 -77.914155 330.00374 69.118716 -410.54887 0 Loop time of 0.0313001 on 1 procs for 13 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.541126584 -410.548868258 -410.548868258 Force two-norm initial, final = 1.1262 0.307635 Force max component initial, final = 0.901359 0.28255 Final line search alpha, max atom move = 6.75609e-08 1.90893e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023711 | 0.023711 | 0.023711 | 0.0 | 75.75 Neigh | 0.0039008 | 0.0039008 | 0.0039008 | 0.0 | 12.46 Comm | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 3.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.002536 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19504 -410.51556 -410.51556 599.64381 76.412327 762.68178 959.83732 -410.51556 0 19520 -410.51956 -410.51956 114.69681 -67.85327 242.77856 169.16515 -410.51956 0 Loop time of 0.0369668 on 1 procs for 16 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.515557456 -410.519559487 -410.519559487 Force two-norm initial, final = 1.08322 0.307412 Force max component initial, final = 0.821773 0.207921 Final line search alpha, max atom move = 8.37553e-08 1.74145e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028013 | 0.028013 | 0.028013 | 0.0 | 75.78 Neigh | 0.0046446 | 0.0046446 | 0.0046446 | 0.0 | 12.56 Comm | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.003001 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4208 ave 4208 max 4208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 19520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19520 -410.49116 -410.49116 545.96819 44.459185 583.03148 1010.4139 -410.49116 0 19534 -410.4937 -410.4937 148.9089 267.63479 56.7243 122.36761 -410.4937 0 Loop time of 0.042778 on 1 procs for 14 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.491161594 -410.493695764 -410.493695764 Force two-norm initial, final = 1.00905 0.286944 Force max component initial, final = 0.8654 0.229372 Final line search alpha, max atom move = 8.31552e-08 1.90735e-08 Iterations, force evaluations = 14 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030051 | 0.030051 | 0.030051 | 0.0 | 70.25 Neigh | 0.0074964 | 0.0074964 | 0.0074964 | 0.0 | 17.52 Comm | 0.001601 | 0.001601 | 0.001601 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003596 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19534 -410.47011 -410.47011 495.0326 329.85911 312.02552 843.21317 -410.47011 0 19552 -410.47197 -410.47197 106.71098 60.942656 127.93524 131.25505 -410.47197 0 Loop time of 0.0642252 on 1 procs for 18 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470111595 -410.471969064 -410.471969064 Force two-norm initial, final = 0.846548 0.197724 Force max component initial, final = 0.722419 0.11245 Final line search alpha, max atom move = 1.69618e-07 1.90735e-08 Iterations, force evaluations = 18 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041162 | 0.041162 | 0.041162 | 0.0 | 64.09 Neigh | 0.015513 | 0.015513 | 0.015513 | 0.0 | 24.15 Comm | 0.0026174 | 0.0026174 | 0.0026174 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.11 Other | | 0.004862 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19552 -410.45652 -410.45652 357.38886 95.896273 289.03916 687.23115 -410.45652 0 19553 -410.45652 -410.45652 357.38886 95.896273 289.03916 687.23115 -410.45652 0 Loop time of 0.022295 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456516625 -410.456516625 -410.456516625 Force two-norm initial, final = 0.663026 0.663026 Force max component initial, final = 0.588958 0.588958 Final line search alpha, max atom move = 1.61926e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018392 | 0.018392 | 0.018392 | 0.0 | 82.50 Neigh | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 4.21 Comm | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002222 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19553 -410.45095 -410.45095 513.43447 125.76425 357.52531 1057.0139 -410.45095 0 19575 -410.45911 -410.45911 32.616493 7.7012128 99.326706 -9.1784385 -410.45911 0 Loop time of 0.0453868 on 1 procs for 22 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4509528 -410.459106635 -410.459106635 Force two-norm initial, final = 0.98267 0.114214 Force max component initial, final = 0.905862 0.0851674 Final line search alpha, max atom move = 6.85802e-07 5.8408e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029619 | 0.029619 | 0.029619 | 0.0 | 65.26 Neigh | 0.010566 | 0.010566 | 0.010566 | 0.0 | 23.28 Comm | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.003324 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19575 -410.4654 -410.4654 72.287874 35.031382 73.063213 108.76903 -410.4654 0 19576 -410.4654 -410.4654 72.287874 35.031382 73.063213 108.76903 -410.4654 0 Loop time of 0.016587 on 1 procs for 1 steps with 116 atoms 120.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.465404128 -410.465404128 -410.465404128 Force two-norm initial, final = 0.14253 0.14253 Force max component initial, final = 0.0932507 0.0932507 Final line search alpha, max atom move = 4.0908e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013457 | 0.013457 | 0.013457 | 0.0 | 81.13 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 6.64 Comm | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.00147 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19576 -410.47971 -410.47971 6.5679786 35.503204 -41.313821 25.514553 -410.47971 0 19597 -410.48111 -410.48111 65.690762 73.502996 121.06185 2.5074437 -410.48111 0 Loop time of 0.037668 on 1 procs for 21 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.479709597 -410.481113793 -410.481113793 Force two-norm initial, final = 0.132567 0.132361 Force max component initial, final = 0.0354195 0.103793 Final line search alpha, max atom move = 6.72669e-07 6.98181e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025979 | 0.025979 | 0.025979 | 0.0 | 68.97 Neigh | 0.0074918 | 0.0074918 | 0.0074918 | 0.0 | 19.89 Comm | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002709 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 19597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19597 -410.50027 -410.50027 -105.85797 22.97432 -75.672936 -264.87528 -410.50027 0 19600 -410.50036 -410.50036 -36.823903 -38.565094 -40.480537 -31.426079 -410.50036 0 19605 -410.50103 -410.50103 9.9887626 77.873286 167.96137 -215.86837 -410.50103 0 Loop time of 0.031497 on 1 procs for 8 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.500271568 -410.501026159 -410.501026159 Force two-norm initial, final = 0.273625 0.246955 Force max component initial, final = 0.227073 0.18504 Final line search alpha, max atom move = 1.03078e-07 1.90735e-08 Iterations, force evaluations = 8 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024739 | 0.024739 | 0.024739 | 0.0 | 78.54 Neigh | 0.002944 | 0.002944 | 0.002944 | 0.0 | 9.35 Comm | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 3.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002676 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19605 -410.52153 -410.52153 -251.22808 -31.357573 -104.95301 -617.37366 -410.52153 0 19608 -410.5217 -410.5217 55.623477 103.11575 80.149543 -16.394863 -410.5217 0 Loop time of 0.0253618 on 1 procs for 3 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.521529512 -410.521695836 -410.521695836 Force two-norm initial, final = 0.559954 0.192116 Force max component initial, final = 0.529216 0.0883678 Final line search alpha, max atom move = 2.15842e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021233 | 0.021233 | 0.021233 | 0.0 | 83.72 Neigh | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 3.59 Comm | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002365 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 19608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19608 -410.53947 -410.53947 -257.34306 -54.458213 -244.11533 -473.45563 -410.53947 0 19623 -410.5437 -410.5437 5.8049228 -46.373742 -10.326812 74.115323 -410.5437 0 Loop time of 0.041132 on 1 procs for 15 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.539469537 -410.543702131 -410.543702131 Force two-norm initial, final = 0.546623 0.114999 Force max component initial, final = 0.405757 0.0635199 Final line search alpha, max atom move = 6.00551e-07 3.8147e-08 Iterations, force evaluations = 15 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027948 | 0.027948 | 0.027948 | 0.0 | 67.95 Neigh | 0.0085425 | 0.0085425 | 0.0085425 | 0.0 | 20.77 Comm | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003013 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 19623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19623 -410.5608 -410.5608 -328.53348 -219.52442 -382.67084 -383.40518 -410.5608 0 19639 -410.56336 -410.56336 37.907256 51.873701 49.784431 12.063637 -410.56336 0 Loop time of 0.0443492 on 1 procs for 16 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 = -410.560798895 -410.563364661 -410.563364661 Force two-norm initial, final = 0.53059 0.0785344 Force max component initial, final = 0.32852 0.0444385 Final line search alpha, max atom move = 1.80328e-06 8.0135e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030724 | 0.030724 | 0.030724 | 0.0 | 69.28 Neigh | 0.0083506 | 0.0083506 | 0.0083506 | 0.0 | 18.83 Comm | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.003576 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 19639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19639 -410.57727 -410.57727 -243.77688 -57.455478 -320.64856 -353.2266 -410.57727 0 19649 -410.57836 -410.57836 37.484515 138.37473 60.410867 -86.332049 -410.57836 0 Loop time of 0.0309389 on 1 procs for 10 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577270569 -410.57836363 -410.57836363 Force two-norm initial, final = 0.435871 0.162015 Force max component initial, final = 0.302581 0.118512 Final line search alpha, max atom move = 2.52108e-07 2.98779e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022864 | 0.022864 | 0.022864 | 0.0 | 73.90 Neigh | 0.0045004 | 0.0045004 | 0.0045004 | 0.0 | 14.55 Comm | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.00246 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 19649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19649 -410.58553 -410.58553 -97.800161 223.12898 -257.7417 -258.78776 -410.58553 0 19651 -410.58562 -410.58562 130.85643 223.97044 58.565956 110.03288 -410.58562 0 Loop time of 0.0200379 on 1 procs for 2 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 = -410.585533987 -410.585620986 -410.585620986 Force two-norm initial, final = 0.375911 0.234566 Force max component initial, final = 0.221638 0.191763 Final line search alpha, max atom move = 1.5228e-07 2.92017e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016515 | 0.016515 | 0.016515 | 0.0 | 82.42 Neigh | 0.001143 | 0.001143 | 0.001143 | 0.0 | 5.70 Comm | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001737 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 19651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19651 -410.58045 -410.58045 214.22758 578.0951 -155.87109 220.45873 -410.58045 0 19654 -410.58053 -410.58053 110.83021 180.20247 41.139357 111.14879 -410.58053 0 Loop time of 0.0207019 on 1 procs for 3 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.580446566 -410.580529064 -410.580529064 Force two-norm initial, final = 0.550393 0.196245 Force max component initial, final = 0.495026 0.154276 Final line search alpha, max atom move = 1.95596e-07 3.01758e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018095 | 0.018095 | 0.018095 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001984 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 19654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19654 -410.55744 -410.55744 395.5439 736.02419 -74.209397 524.81691 -410.55744 0 19655 -410.55744 -410.55744 395.5439 736.02419 -74.209397 524.81691 -410.55744 0 Loop time of 0.0197361 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55743522 -410.55743522 -410.55743522 Force two-norm initial, final = 0.785998 0.785998 Force max component initial, final = 0.630308 0.630308 Final line search alpha, max atom move = 1.51303e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017254 | 0.017254 | 0.017254 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.00188 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 19655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19655 -410.51123 -410.51123 806.21913 1324.3077 -122.70351 1217.0532 -410.51123 0 19685 -410.51552 -410.51552 22.675896 35.920952 1.6869672 30.419769 -410.51552 0 Loop time of 0.050693 on 1 procs for 30 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.511225664 -410.515523241 -410.515523241 Force two-norm initial, final = 1.576 0.0416964 Force max component initial, final = 1.1341 0.0307593 Final line search alpha, max atom move = 4.90247e-06 1.50797e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034704 | 0.034704 | 0.034704 | 0.0 | 68.46 Neigh | 0.0099654 | 0.0099654 | 0.0099654 | 0.0 | 19.66 Comm | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003958 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 19685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19685 -410.45092 -410.45092 467.89917 486.52877 -0.2894046 917.45813 -410.45092 0 19700 -410.45433 -410.45433 61.687525 125.53146 11.397163 48.133955 -410.45433 0 19702 -410.45433 -410.45433 46.406129 92.338853 3.5023086 43.377225 -410.45433 0 Loop time of 0.0316629 on 1 procs for 17 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.450918196 -410.454330798 -410.454330798 Force two-norm initial, final = 0.928664 0.103662 Force max component initial, final = 0.786114 0.0791367 Final line search alpha, max atom move = 9.64078e-07 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023312 | 0.023312 | 0.023312 | 0.0 | 73.62 Neigh | 0.0047088 | 0.0047088 | 0.0047088 | 0.0 | 14.87 Comm | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 3.56 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.00246 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 19702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19702 -410.37148 -410.37148 491.18357 350.10731 30.452226 1092.9912 -410.37148 0 19716 -410.37768 -410.37768 101.15977 47.934667 120.81114 134.7335 -410.37768 0 Loop time of 0.0277982 on 1 procs for 14 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.371480702 -410.37767813 -410.37767813 Force two-norm initial, final = 1.04454 0.191227 Force max component initial, final = 0.936801 0.115468 Final line search alpha, max atom move = 2.50484e-07 2.8923e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020939 | 0.020939 | 0.020939 | 0.0 | 75.32 Neigh | 0.0036461 | 0.0036461 | 0.0036461 | 0.0 | 13.12 Comm | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002176 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 19716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19716 -410.28161 -410.28161 522.35976 103.38313 168.62951 1295.0666 -410.28161 0 19750 -410.29303 -410.29303 -42.146893 -33.256129 -66.031613 -27.152938 -410.29303 0 Loop time of 0.0565219 on 1 procs for 34 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.281605076 -410.293025817 -410.293025817 Force two-norm initial, final = 1.19888 0.0909592 Force max component initial, final = 1.11032 0.0566304 Final line search alpha, max atom move = 1.66899e-06 9.45156e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037565 | 0.037565 | 0.037565 | 0.0 | 66.46 Neigh | 0.012336 | 0.012336 | 0.012336 | 0.0 | 21.83 Comm | 0.0023162 | 0.0023162 | 0.0023162 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.004262 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 19750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19750 -410.19345 -410.19345 347.60695 -137.14535 0.9330463 1179.0332 -410.19345 0 19778 -410.2039 -410.2039 95.309045 126.96529 139.4247 19.537136 -410.2039 0 Loop time of 0.0540369 on 1 procs for 28 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.193446537 -410.203899222 -410.203899222 Force two-norm initial, final = 1.0842 0.180772 Force max component initial, final = 1.01129 0.119615 Final line search alpha, max atom move = 3.18915e-07 3.8147e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033872 | 0.033872 | 0.033872 | 0.0 | 62.68 Neigh | 0.013932 | 0.013932 | 0.013932 | 0.0 | 25.78 Comm | 0.0023088 | 0.0023088 | 0.0023088 | 0.0 | 4.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003882 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 30 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 : 19778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19778 -410.10746 -410.10746 462.08843 -63.587419 214.22062 1235.6321 -410.10746 0 19794 -410.11311 -410.11311 128.99315 174.46319 192.76062 19.755625 -410.11311 0 Loop time of 0.0404329 on 1 procs for 16 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.107457803 -410.113113648 -410.113113648 Force two-norm initial, final = 1.13045 0.241913 Force max component initial, final = 1.06008 0.165423 Final line search alpha, max atom move = 1.15301e-07 1.90735e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029168 | 0.029168 | 0.029168 | 0.0 | 72.14 Neigh | 0.006474 | 0.006474 | 0.006474 | 0.0 | 16.01 Comm | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.003229 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 19794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19794 -410.01935 -410.01935 499.12526 -17.46397 264.71984 1250.1199 -410.01935 0 19800 -410.02551 -410.02551 319.16809 -171.90856 -17.033801 1146.4466 -410.02551 0 19812 -410.02925 -410.02925 -29.013486 137.32469 -152.52941 -71.835732 -410.02925 0 Loop time of 0.037276 on 1 procs for 18 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.019353079 -410.029254631 -410.029254631 Force two-norm initial, final = 1.16434 0.229109 Force max component initial, final = 1.07284 0.130929 Final line search alpha, max atom move = 1.45678e-07 1.90735e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027719 | 0.027719 | 0.027719 | 0.0 | 74.36 Neigh | 0.0052924 | 0.0052924 | 0.0052924 | 0.0 | 14.20 Comm | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 3.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.00289 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 19812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19812 -410.033 -410.033 -38.449749 131.00896 -139.65527 -106.70293 -410.033 0 19813 -410.033 -410.033 -38.449749 131.00896 -139.65527 -106.70293 -410.033 0 Loop time of 0.020256 on 1 procs for 1 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.033002964 -410.033002964 -410.033002964 Force two-norm initial, final = 0.231579 0.231579 Force max component initial, final = 0.119909 0.119909 Final line search alpha, max atom move = 1.59067e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01774 | 0.01774 | 0.01774 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001899 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 19813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19813 -409.9537 -409.9537 343.79561 47.849744 -77.944503 1061.4816 -409.9537 0 19845 -409.96891 -409.96891 17.879407 63.57554 -69.654596 59.717278 -409.96891 0 Loop time of 0.0748298 on 1 procs for 32 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.953702223 -409.968914017 -409.968914017 Force two-norm initial, final = 0.961699 0.151182 Force max component initial, final = 0.911394 0.0598299 Final line search alpha, max atom move = 3.18795e-07 1.90735e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049356 | 0.049356 | 0.049356 | 0.0 | 65.96 Neigh | 0.016765 | 0.016765 | 0.016765 | 0.0 | 22.40 Comm | 0.0028803 | 0.0028803 | 0.0028803 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.07 Other | | 0.005779 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19845 -409.91291 -409.91291 374.20945 83.015472 -35.127908 1074.7408 -409.91291 0 19854 -409.91541 -409.91541 84.412451 101.71093 114.43883 37.087594 -409.91541 0 Loop time of 0.030339 on 1 procs for 9 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.912912261 -409.915408618 -409.915408618 Force two-norm initial, final = 0.951141 0.170998 Force max component initial, final = 0.923136 0.098341 Final line search alpha, max atom move = 3.6512e-07 3.59063e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022199 | 0.022199 | 0.022199 | 0.0 | 73.17 Neigh | 0.0046918 | 0.0046918 | 0.0046918 | 0.0 | 15.46 Comm | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002354 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 9 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 : 19854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19854 -409.87322 -409.87322 355.13318 88.906478 119.71282 856.78024 -409.87322 0 19861 -409.87605 -409.87605 71.838947 82.529781 73.797188 59.189873 -409.87605 0 Loop time of 0.0337851 on 1 procs for 7 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.873216796 -409.8760527 -409.8760527 Force two-norm initial, final = 0.773834 0.181057 Force max component initial, final = 0.736123 0.0709313 Final line search alpha, max atom move = 2.86709e-07 2.03367e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02382 | 0.02382 | 0.02382 | 0.0 | 70.50 Neigh | 0.0060592 | 0.0060592 | 0.0060592 | 0.0 | 17.93 Comm | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002602 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 11 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 : 19861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19861 -409.84704 -409.84704 217.79076 -12.899768 46.464579 619.80747 -409.84704 0 19900 -409.86171 -409.86171 -250.20395 385.71975 -260.15829 -876.17332 -409.86171 0 19932 -409.86585 -409.86585 36.809626 16.108674 64.643477 29.676727 -409.86585 0 Loop time of 0.110419 on 1 procs for 71 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.847039974 -409.865854477 -409.865854477 Force two-norm initial, final = 0.553029 0.0832417 Force max component initial, final = 0.532674 0.0555644 Final line search alpha, max atom move = 1.35847e-06 7.54828e-08 Iterations, force evaluations = 71 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07142 | 0.07142 | 0.07142 | 0.0 | 64.68 Neigh | 0.026209 | 0.026209 | 0.026209 | 0.0 | 23.74 Comm | 0.004879 | 0.004879 | 0.004879 | 0.0 | 4.42 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.05 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.07 Other | | 0.007777 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 57 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 : 19932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19932 -409.84761 -409.84761 73.674883 -139.18296 19.575164 340.63244 -409.84761 0 19945 -409.84812 -409.84812 40.459674 88.585909 46.918574 -14.12546 -409.84812 0 Loop time of 0.0341711 on 1 procs for 13 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.847606219 -409.848121547 -409.848121547 Force two-norm initial, final = 0.330803 0.0949824 Force max component initial, final = 0.292782 0.0761572 Final line search alpha, max atom move = 9.74124e-07 7.41865e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025393 | 0.025393 | 0.025393 | 0.0 | 74.31 Neigh | 0.004951 | 0.004951 | 0.004951 | 0.0 | 14.49 Comm | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.002655 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 19945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19945 -409.83618 -409.83618 29.834345 -61.753914 2.1291385 149.12781 -409.83618 0 19946 -409.83618 -409.83618 29.834345 -61.753914 2.1291385 149.12781 -409.83618 0 Loop time of 0.0151119 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.836180818 -409.836180818 -409.836180818 Force two-norm initial, final = 0.150809 0.150809 Force max component initial, final = 0.128184 0.128184 Final line search alpha, max atom move = 2.97596e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012739 | 0.012739 | 0.012739 | 0.0 | 84.30 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 4.99 Comm | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001156 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 19946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19946 -409.83025 -409.83025 13.813845 -147.40315 -28.001961 216.84665 -409.83025 0 19954 -409.8305 -409.8305 31.676479 35.193781 37.351852 22.483804 -409.8305 0 Loop time of 0.0271931 on 1 procs for 8 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.830249797 -409.830502552 -409.830502552 Force two-norm initial, final = 0.237292 0.0671687 Force max component initial, final = 0.186392 0.0321062 Final line search alpha, max atom move = 1.53923e-06 4.94187e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019407 | 0.019407 | 0.019407 | 0.0 | 71.37 Neigh | 0.004904 | 0.004904 | 0.004904 | 0.0 | 18.03 Comm | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001897 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 19954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19954 -409.83078 -409.83078 32.632059 48.445057 29.929506 19.521615 -409.83078 0 19955 -409.83078 -409.83078 32.632059 48.445057 29.929506 19.521615 -409.83078 0 Loop time of 0.0158148 on 1 procs for 1 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.830783847 -409.830783847 -409.830783847 Force two-norm initial, final = 0.0698217 0.0698217 Force max component initial, final = 0.0416413 0.0416413 Final line search alpha, max atom move = 1.83217e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013946 | 0.013946 | 0.013946 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001406 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 19955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19955 -409.83708 -409.83708 50.331818 157.33222 44.677413 -51.014184 -409.83708 0 19956 -409.83708 -409.83708 50.331818 157.33222 44.677413 -51.014184 -409.83708 0 Loop time of 0.014688 on 1 procs for 1 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.837081535 -409.837081535 -409.837081535 Force two-norm initial, final = 0.156118 0.156118 Force max component initial, final = 0.135236 0.135236 Final line search alpha, max atom move = 2.82077e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013129 | 0.013129 | 0.013129 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001151 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 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 : 19956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19956 -409.84896 -409.84896 62.897422 324.53605 74.182451 -210.02623 -409.84896 0 19964 -409.8492 -409.8492 26.553827 33.837567 32.957427 12.866489 -409.8492 0 Loop time of 0.0286229 on 1 procs for 8 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.848963816 -409.849201272 -409.849201272 Force two-norm initial, final = 0.34636 0.0516077 Force max component initial, final = 0.278957 0.0290802 Final line search alpha, max atom move = 2.63892e-06 7.67403e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020526 | 0.020526 | 0.020526 | 0.0 | 71.71 Neigh | 0.0048952 | 0.0048952 | 0.0048952 | 0.0 | 17.10 Comm | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002183 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 19964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19964 -409.86662 -409.86662 -5.6887941 199.30397 63.67321 -280.04356 -409.86662 0 19973 -409.86696 -409.86696 5.2087654 -20.964611 -4.6231786 41.214085 -409.86696 0 Loop time of 0.0280721 on 1 procs for 9 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 = -409.866615159 -409.86695791 -409.86695791 Force two-norm initial, final = 0.309773 0.0534642 Force max component initial, final = 0.240716 0.0354321 Final line search alpha, max atom move = 2.34159e-06 8.29677e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021393 | 0.021393 | 0.021393 | 0.0 | 76.21 Neigh | 0.0036252 | 0.0036252 | 0.0036252 | 0.0 | 12.91 Comm | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.002109 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 19973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19973 -409.8906 -409.8906 -112.41723 81.598613 12.10572 -430.95602 -409.8906 0 20000 -409.89219 -409.89219 25.624507 -22.324958 34.360268 64.83821 -409.89219 0 20001 -409.89219 -409.89219 25.624507 -22.324958 34.360268 64.83821 -409.89219 0 Loop time of 0.0724649 on 1 procs for 28 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.890603963 -409.892186968 -409.892186968 Force two-norm initial, final = 0.394734 0.0862894 Force max component initial, final = 0.370426 0.0557356 Final line search alpha, max atom move = 1.45622e-06 8.11631e-08 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04274 | 0.04274 | 0.04274 | 0.0 | 58.98 Neigh | 0.022 | 0.022 | 0.022 | 0.0 | 30.36 Comm | 0.0029502 | 0.0029502 | 0.0029502 | 0.0 | 4.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.07 Other | | 0.004705 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 42 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 : 20001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20001 -409.92582 -409.92582 -213.39951 -14.93525 21.132897 -646.39618 -409.92582 0 20012 -409.9268 -409.9268 53.651368 67.746166 86.443611 6.7643266 -409.9268 0 Loop time of 0.0307448 on 1 procs for 11 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.925818518 -409.926798344 -409.926798344 Force two-norm initial, final = 0.570704 0.10531 Force max component initial, final = 0.55551 0.0742687 Final line search alpha, max atom move = 1.02727e-06 7.62939e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02173 | 0.02173 | 0.02173 | 0.0 | 70.68 Neigh | 0.0056872 | 0.0056872 | 0.0056872 | 0.0 | 18.50 Comm | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.002208 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 20012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20012 -409.96966 -409.96966 -266.90239 18.966861 48.722607 -868.39663 -409.96966 0 20034 -409.97473 -409.97473 23.864478 5.3133548 5.0903716 61.189708 -409.97473 0 Loop time of 0.0545878 on 1 procs for 22 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.969655378 -409.974734589 -409.974734589 Force two-norm initial, final = 0.784566 0.075382 Force max component initial, final = 0.746122 0.0525824 Final line search alpha, max atom move = 1.47632e-06 7.76284e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033413 | 0.033413 | 0.033413 | 0.0 | 61.21 Neigh | 0.015309 | 0.015309 | 0.015309 | 0.0 | 28.05 Comm | 0.0022507 | 0.0022507 | 0.0022507 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.07 Other | | 0.003576 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 30 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 : 20034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20034 -410.03106 -410.03106 -338.67292 -0.52870493 -57.784575 -957.70549 -410.03106 0 20065 -410.03774 -410.03774 86.737653 46.645297 186.96835 26.599313 -410.03774 0 Loop time of 0.0604482 on 1 procs for 31 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 = -410.031058147 -410.037741807 -410.037741807 Force two-norm initial, final = 0.859948 0.175965 Force max component initial, final = 0.822568 0.160529 Final line search alpha, max atom move = 2.37632e-07 3.8147e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044054 | 0.044054 | 0.044054 | 0.0 | 72.88 Neigh | 0.0095024 | 0.0095024 | 0.0095024 | 0.0 | 15.72 Comm | 0.0020847 | 0.0020847 | 0.0020847 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.09 Other | | 0.004755 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 20065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20065 -410.10455 -410.10455 -271.38814 132.62104 108.85972 -1055.6452 -410.10455 0 20100 -410.11356 -410.11356 125.381 133.93431 126.04988 116.15881 -410.11356 0 20106 -410.11458 -410.11458 47.163284 45.721613 70.453735 25.314504 -410.11458 0 Loop time of 0.0753 on 1 procs for 41 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.104552099 -410.11458299 -410.11458299 Force two-norm initial, final = 0.959675 0.115003 Force max component initial, final = 0.906278 0.0604587 Final line search alpha, max atom move = 6.73967e-07 4.07471e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050072 | 0.050072 | 0.050072 | 0.0 | 66.50 Neigh | 0.017017 | 0.017017 | 0.017017 | 0.0 | 22.60 Comm | 0.0028579 | 0.0028579 | 0.0028579 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.005277 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20106 -410.19167 -410.19167 -328.3119 161.50897 -15.10707 -1131.3376 -410.19167 0 20114 -410.19639 -410.19639 14.747981 93.662869 -109.07448 59.65555 -410.19639 0 Loop time of 0.031914 on 1 procs for 8 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.191666634 -410.196391072 -410.196391072 Force two-norm initial, final = 1.03385 0.16842 Force max component initial, final = 0.970839 0.0935577 Final line search alpha, max atom move = 3.75454e-07 3.51266e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023148 | 0.023148 | 0.023148 | 0.0 | 72.53 Neigh | 0.0052428 | 0.0052428 | 0.0052428 | 0.0 | 16.43 Comm | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.11 Other | | 0.002363 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 20114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20114 -410.26939 -410.26939 -378.2543 113.87055 -185.70894 -1062.9245 -410.26939 0 20133 -410.28074 -410.28074 112.09472 256.0256 -60.567167 140.82573 -410.28074 0 Loop time of 0.0412889 on 1 procs for 19 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.269394276 -410.280743732 -410.280743732 Force two-norm initial, final = 0.992122 0.275908 Force max component initial, final = 0.911821 0.219468 Final line search alpha, max atom move = 8.6843e-08 1.90592e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030144 | 0.030144 | 0.030144 | 0.0 | 73.01 Neigh | 0.0066628 | 0.0066628 | 0.0066628 | 0.0 | 16.14 Comm | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.16 Other | | 0.003045 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20133 -410.35228 -410.35228 -327.52933 124.18029 -118.67251 -988.09578 -410.35228 0 20182 -410.37343 -410.37343 66.31422 5.2623246 135.78317 57.897166 -410.37343 0 Loop time of 0.091743 on 1 procs for 49 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.352275043 -410.373431728 -410.373431728 Force two-norm initial, final = 0.908192 0.137365 Force max component initial, final = 0.847191 0.116383 Final line search alpha, max atom move = 3.2275e-07 3.75626e-08 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061633 | 0.061633 | 0.061633 | 0.0 | 67.18 Neigh | 0.019664 | 0.019664 | 0.019664 | 0.0 | 21.43 Comm | 0.003489 | 0.003489 | 0.003489 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.07 Other | | 0.00689 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 20182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20182 -410.44445 -410.44445 -439.59376 -321.97624 108.90906 -1105.7141 -410.44445 0 20200 -410.45031 -410.45031 65.746356 5.5633322 132.94924 58.726498 -410.45031 0 20252 -410.45031 -410.45031 61.4832 2.3428403 127.3993 54.707457 -410.45031 0 Loop time of 0.147488 on 1 procs for 70 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 = -410.444454163 -410.450313442 -410.450313442 Force two-norm initial, final = 1.03734 0.145077 Force max component initial, final = 0.947544 0.109113 Final line search alpha, max atom move = 0.0229121 0.0025 Iterations, force evaluations = 70 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12304 | 0.12304 | 0.12304 | 0.0 | 83.42 Neigh | 0.0058072 | 0.0058072 | 0.0058072 | 0.0 | 3.94 Comm | 0.0046954 | 0.0046954 | 0.0046954 | 0.0 | 3.18 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.10 Other | | 0.01378 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 20252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20252 -410.50779 -410.50779 -450.88706 -509.85089 136.13856 -978.94884 -410.50779 0 20300 -410.5219 -410.5219 -132.88735 -244.14744 -22.270181 -132.24444 -410.5219 0 20325 -410.52554 -410.52554 38.712316 25.738506 43.152319 47.246124 -410.52554 0 Loop time of 0.108829 on 1 procs for 73 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 = -410.507791577 -410.525538813 -410.525538813 Force two-norm initial, final = 0.990234 0.0884096 Force max component initial, final = 0.838543 0.0404779 Final line search alpha, max atom move = 9.42416e-07 3.8147e-08 Iterations, force evaluations = 73 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07446 | 0.07446 | 0.07446 | 0.0 | 68.42 Neigh | 0.022143 | 0.022143 | 0.022143 | 0.0 | 20.35 Comm | 0.0040972 | 0.0040972 | 0.0040972 | 0.0 | 3.76 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.08 Other | | 0.008017 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 20325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20325 -410.57223 -410.57223 -436.26961 -613.00933 128.54918 -824.34867 -410.57223 0 20337 -410.57497 -410.57497 139.80554 230.37166 144.24265 44.802322 -410.57497 0 Loop time of 0.031991 on 1 procs for 12 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.572230024 -410.574967352 -410.574967352 Force two-norm initial, final = 0.915438 0.247473 Force max component initial, final = 0.705763 0.197215 Final line search alpha, max atom move = 1.93428e-07 3.8147e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024339 | 0.024339 | 0.024339 | 0.0 | 76.08 Neigh | 0.004039 | 0.004039 | 0.004039 | 0.0 | 12.63 Comm | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002481 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20337 -410.60001 -410.60001 -177.42386 -380.70923 325.60161 -477.16395 -410.60001 0 20341 -410.6002 -410.6002 55.001203 -9.2326906 137.42108 36.81522 -410.6002 0 Loop time of 0.0230591 on 1 procs for 4 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.600014887 -410.600198253 -410.600198253 Force two-norm initial, final = 0.604727 0.172874 Force max component initial, final = 0.408343 0.117548 Final line search alpha, max atom move = 3.24522e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019275 | 0.019275 | 0.019275 | 0.0 | 83.59 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 4.91 Comm | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.00194 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20341 -410.60331 -410.60331 -17.44016 -410.29635 424.72444 -66.74857 -410.60331 0 20343 -410.60352 -410.60352 52.985953 86.741666 2.6183761 69.597816 -410.60352 0 Loop time of 0.017936 on 1 procs for 2 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.603306225 -410.603523763 -410.603523763 Force two-norm initial, final = 0.528295 0.17128 Force max component initial, final = 0.363405 0.0742433 Final line search alpha, max atom move = 3.67797e-07 2.73065e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015118 | 0.015118 | 0.015118 | 0.0 | 84.29 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 4.04 Comm | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001547 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 20343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20343 -410.59045 -410.59045 239.04602 -37.065299 392.14883 362.05454 -410.59045 0 20344 -410.59045 -410.59045 239.04602 -37.065299 392.14883 362.05454 -410.59045 0 Loop time of 0.0208409 on 1 procs for 1 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.59045494 -410.59045494 -410.59045494 Force two-norm initial, final = 0.466023 0.466023 Force max component initial, final = 0.335516 0.335516 Final line search alpha, max atom move = 5.68481e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0173 | 0.0173 | 0.0173 | 0.0 | 83.01 Neigh | 0.001014 | 0.001014 | 0.001014 | 0.0 | 4.87 Comm | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001872 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20344 -410.56606 -410.56606 622.50151 47.852556 847.63745 972.01452 -410.56606 0 20348 -410.56627 -410.56627 105.85755 136.23241 -68.524385 249.86462 -410.56627 0 Loop time of 0.021296 on 1 procs for 4 steps with 116 atoms 112.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.566062917 -410.56626996 -410.56626996 Force two-norm initial, final = 1.11039 0.272432 Force max component initial, final = 0.831641 0.213804 Final line search alpha, max atom move = 1.0017e-07 2.14169e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017387 | 0.017387 | 0.017387 | 0.0 | 81.64 Neigh | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 6.79 Comm | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001772 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 20348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20348 -410.53424 -410.53424 588.40931 301.15531 397.66184 1066.4108 -410.53424 0 20366 -410.53794 -410.53794 52.017884 52.888816 73.011558 30.153276 -410.53794 0 Loop time of 0.0499079 on 1 procs for 18 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.534236329 -410.537940892 -410.537940892 Force two-norm initial, final = 1.04617 0.105531 Force max component initial, final = 0.912747 0.0625205 Final line search alpha, max atom move = 5.32691e-07 3.33041e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031497 | 0.031497 | 0.031497 | 0.0 | 63.11 Neigh | 0.01277 | 0.01277 | 0.01277 | 0.0 | 25.59 Comm | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.003614 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 24 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 : 20366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20366 -410.50621 -410.50621 529.86173 205.71554 479.37457 904.49509 -410.50621 0 20375 -410.50817 -410.50817 177.51906 49.655327 141.28635 341.6155 -410.50817 0 Loop time of 0.0347679 on 1 procs for 9 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506207298 -410.508166993 -410.508166993 Force two-norm initial, final = 0.911407 0.337958 Force max component initial, final = 0.774473 0.292516 Final line search alpha, max atom move = 6.4143e-08 1.87629e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025744 | 0.025744 | 0.025744 | 0.0 | 74.04 Neigh | 0.0049229 | 0.0049229 | 0.0049229 | 0.0 | 14.16 Comm | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002821 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 20375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20375 -410.47868 -410.47868 604.56381 156.06374 474.09114 1183.5366 -410.47868 0 20385 -410.48174 -410.48174 30.46637 50.107256 20.380875 20.910978 -410.48174 0 Loop time of 0.035249 on 1 procs for 10 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.478679781 -410.481735856 -410.481735856 Force two-norm initial, final = 1.11249 0.147784 Force max component initial, final = 1.01368 0.0429404 Final line search alpha, max atom move = 4.44185e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02456 | 0.02456 | 0.02456 | 0.0 | 69.67 Neigh | 0.0065799 | 0.0065799 | 0.0065799 | 0.0 | 18.67 Comm | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002779 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 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 : 20385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20385 -410.45906 -410.45906 373.25237 120.32008 263.43177 736.00526 -410.45906 0 20397 -410.46315 -410.46315 62.736201 170.76681 24.130648 -6.6888578 -410.46315 0 Loop time of 0.0298581 on 1 procs for 12 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459063395 -410.46315459 -410.46315459 Force two-norm initial, final = 0.690754 0.173645 Force max component initial, final = 0.630661 0.146379 Final line search alpha, max atom move = 2.60605e-07 3.8147e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023277 | 0.023277 | 0.023277 | 0.0 | 77.96 Neigh | 0.0031912 | 0.0031912 | 0.0031912 | 0.0 | 10.69 Comm | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.002368 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 20397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20397 -410.44972 -410.44972 303.95399 217.36515 175.50652 518.9903 -410.44972 0 20399 -410.44973 -410.44973 101.93383 36.739402 1.5194281 267.54267 -410.44973 0 Loop time of 0.018856 on 1 procs for 2 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.449721533 -410.449725629 -410.449725629 Force two-norm initial, final = 0.517251 0.256758 Force max component initial, final = 0.44482 0.229322 Final line search alpha, max atom move = 1.66347e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015093 | 0.015093 | 0.015093 | 0.0 | 80.04 Neigh | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 7.96 Comm | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001617 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 20399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20399 -410.44561 -410.44561 246.40609 70.634934 64.193921 604.38941 -410.44561 0 20400 -410.44561 -410.44561 246.40609 70.634934 64.193921 604.38941 -410.44561 0 Loop time of 0.0193799 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445606886 -410.445606886 -410.445606886 Force two-norm initial, final = 0.543925 0.543925 Force max component initial, final = 0.518091 0.518091 Final line search alpha, max atom move = 3.68149e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016228 | 0.016228 | 0.016228 | 0.0 | 83.74 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 3.82 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001812 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 20400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20400 -410.45199 -410.45199 293.16367 103.615 35.994621 739.88138 -410.45199 0 20404 -410.4521 -410.4521 47.656141 69.095203 60.676706 13.196515 -410.4521 0 Loop time of 0.027981 on 1 procs for 4 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451992199 -410.452101627 -410.452101627 Force two-norm initial, final = 0.657363 0.164045 Force max component initial, final = 0.634237 0.0592446 Final line search alpha, max atom move = 3.21945e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021859 | 0.021859 | 0.021859 | 0.0 | 78.12 Neigh | 0.0024719 | 0.0024719 | 0.0024719 | 0.0 | 8.83 Comm | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.15 Other | | 0.002617 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 20404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20404 -410.46744 -410.46744 -11.996487 81.405731 -56.433563 -60.961628 -410.46744 0 20406 -410.4675 -410.4675 76.100495 -47.952596 114.53992 161.71416 -410.4675 0 Loop time of 0.0188971 on 1 procs for 2 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467440936 -410.467497227 -410.467497227 Force two-norm initial, final = 0.159984 0.213983 Force max component initial, final = 0.0697952 0.138656 Final line search alpha, max atom move = 2.3201e-07 3.21696e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016443 | 0.016443 | 0.016443 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001875 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20406 -410.48806 -410.48806 -90.78941 -87.596577 -84.748825 -100.02283 -410.48806 0 20413 -410.48896 -410.48896 72.615723 -17.962108 32.228394 203.58089 -410.48896 0 Loop time of 0.0341749 on 1 procs for 7 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488064378 -410.48896373 -410.48896373 Force two-norm initial, final = 0.201389 0.195652 Force max component initial, final = 0.0857514 0.174536 Final line search alpha, max atom move = 1.63831e-07 2.85944e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026408 | 0.026408 | 0.026408 | 0.0 | 77.27 Neigh | 0.0033958 | 0.0033958 | 0.0033958 | 0.0 | 9.94 Comm | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.003142 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20413 -410.51125 -410.51125 -186.82465 -118.06194 -242.13953 -200.27248 -410.51125 0 20420 -410.5122 -410.5122 23.549629 21.253493 64.415664 -15.020271 -410.5122 0 Loop time of 0.0228369 on 1 procs for 7 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.511254542 -410.512199199 -410.512199199 Force two-norm initial, final = 0.315803 0.0933992 Force max component initial, final = 0.207564 0.0552148 Final line search alpha, max atom move = 7.93878e-07 4.38338e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018505 | 0.018505 | 0.018505 | 0.0 | 81.03 Neigh | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 7.28 Comm | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.06 Other | | 0.001932 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3898 ave 3898 max 3898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19222 ave 19222 max 19222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19222 Ave neighs/atom = 165.707 Neighbor list builds = 3 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 : 20420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20420 -410.53383 -410.53383 -292.95 -124.39689 -268.78277 -485.67034 -410.53383 0 20428 -410.53486 -410.53486 118.62159 27.213882 225.7179 102.93298 -410.53486 0 Loop time of 0.0242059 on 1 procs for 8 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533832687 -410.534863058 -410.534863058 Force two-norm initial, final = 0.503997 0.222589 Force max component initial, final = 0.416255 0.193431 Final line search alpha, max atom move = 1.97212e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01916 | 0.01916 | 0.01916 | 0.0 | 79.15 Neigh | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 9.39 Comm | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Other | | 0.001912 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 20428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20428 -410.55412 -410.55412 -208.18024 -129.88924 -137.90254 -356.74893 -410.55412 0 20435 -410.55535 -410.55535 24.565751 -10.575496 21.358211 62.914537 -410.55535 0 Loop time of 0.0227661 on 1 procs for 7 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.554116634 -410.555348786 -410.555348786 Force two-norm initial, final = 0.374791 0.0904462 Force max component initial, final = 0.305667 0.0539054 Final line search alpha, max atom move = 7.89245e-07 4.25446e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016625 | 0.016625 | 0.016625 | 0.0 | 73.03 Neigh | 0.0037024 | 0.0037024 | 0.0037024 | 0.0 | 16.26 Comm | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.06 Other | | 0.001615 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 20435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20435 -410.57132 -410.57132 -250.7813 -102.37205 -342.61935 -307.35249 -410.57132 0 20445 -410.5722 -410.5722 56.095587 83.837577 63.719477 20.729708 -410.5722 0 Loop time of 0.0240769 on 1 procs for 10 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 = -410.571319534 -410.572204938 -410.572204938 Force two-norm initial, final = 0.417592 0.106426 Force max component initial, final = 0.293511 0.0718046 Final line search alpha, max atom move = 6.05721e-07 4.34936e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018537 | 0.018537 | 0.018537 | 0.0 | 76.99 Neigh | 0.0029347 | 0.0029347 | 0.0029347 | 0.0 | 12.19 Comm | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.00177 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20445 -410.5812 -410.5812 -73.261803 185.10842 -248.61198 -156.28185 -410.5812 0 20447 -410.58127 -410.58127 108.23354 176.44821 46.42815 101.82425 -410.58127 0 Loop time of 0.0174329 on 1 procs for 2 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.581201151 -410.581268793 -410.581268793 Force two-norm initial, final = 0.303624 0.189118 Force max component initial, final = 0.212931 0.151087 Final line search alpha, max atom move = 1.91167e-07 2.8883e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015368 | 0.015368 | 0.015368 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001561 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20447 -410.57748 -410.57748 187.66184 532.99488 -170.97563 200.96628 -410.57748 0 20451 -410.57753 -410.57753 98.512089 171.33155 25.472853 98.731865 -410.57753 0 Loop time of 0.0197439 on 1 procs for 4 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577476696 -410.577530345 -410.577530345 Force two-norm initial, final = 0.511817 0.178005 Force max component initial, final = 0.456438 0.146694 Final line search alpha, max atom move = 2.60045e-07 3.8147e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017437 | 0.017437 | 0.017437 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.00173 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20451 -410.55528 -410.55528 369.3801 714.70189 -100.32187 493.76028 -410.55528 0 20452 -410.55528 -410.55528 369.3801 714.70189 -100.32187 493.76028 -410.55528 0 Loop time of 0.015264 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55527558 -410.55527558 -410.55527558 Force two-norm initial, final = 0.759146 0.759146 Force max component initial, final = 0.612085 0.612085 Final line search alpha, max atom move = 1.55807e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013502 | 0.013502 | 0.013502 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001323 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20452 -410.50943 -410.50943 764.23226 1286.9935 -162.71653 1168.4198 -410.50943 0 20468 -410.514 -410.514 48.321056 66.245149 24.017382 54.700638 -410.514 0 Loop time of 0.0307159 on 1 procs for 16 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.509425966 -410.51400457 -410.51400457 Force two-norm initial, final = 1.52949 0.0891493 Force max component initial, final = 1.10221 0.0567276 Final line search alpha, max atom move = 1.34468e-06 7.62804e-08 Iterations, force evaluations = 16 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021413 | 0.021413 | 0.021413 | 0.0 | 69.71 Neigh | 0.0057845 | 0.0057845 | 0.0057845 | 0.0 | 18.83 Comm | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002254 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20468 -410.44885 -410.44885 485.63468 510.95319 13.334824 932.61604 -410.44885 0 20482 -410.45329 -410.45329 42.71894 45.057413 77.42122 5.6781873 -410.45329 0 Loop time of 0.030755 on 1 procs for 14 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44885379 -410.453285427 -410.453285427 Force two-norm initial, final = 0.957687 0.112349 Force max component initial, final = 0.799112 0.0663717 Final line search alpha, max atom move = 5.10568e-07 3.38873e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023445 | 0.023445 | 0.023445 | 0.0 | 76.23 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 12.08 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002526 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 20482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20482 -410.37017 -410.37017 480.7214 297.58764 96.778171 1047.7984 -410.37017 0 20500 -410.37781 -410.37781 -268.39709 -354.18869 -275.22367 -175.77891 -410.37781 0 20508 -410.3792 -410.3792 54.557115 44.114812 -28.432201 147.98874 -410.3792 0 Loop time of 0.049947 on 1 procs for 26 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.370171798 -410.379202659 -410.379202659 Force two-norm initial, final = 1.00736 0.175155 Force max component initial, final = 0.898092 0.126845 Final line search alpha, max atom move = 3.10454e-07 3.93796e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032268 | 0.032268 | 0.032268 | 0.0 | 64.60 Neigh | 0.012234 | 0.012234 | 0.012234 | 0.0 | 24.49 Comm | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 3.97 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.06 Other | | 0.003412 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 30 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 : 20508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20508 -410.28676 -410.28676 465.04675 98.683927 15.913581 1280.5428 -410.28676 0 20537 -410.29434 -410.29434 123.69465 104.90477 38.23478 227.9444 -410.29434 0 Loop time of 0.0590529 on 1 procs for 29 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.286762175 -410.294342615 -410.294342615 Force two-norm initial, final = 1.16631 0.225528 Force max component initial, final = 1.09793 0.195401 Final line search alpha, max atom move = 1.63145e-07 3.18787e-08 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042229 | 0.042229 | 0.042229 | 0.0 | 71.51 Neigh | 0.0097456 | 0.0097456 | 0.0097456 | 0.0 | 16.50 Comm | 0.002178 | 0.002178 | 0.002178 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.004852 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 19 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 : 20537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20537 -410.19582 -410.19582 506.40224 -0.72487921 102.00701 1417.9246 -410.19582 0 20562 -410.20463 -410.20463 99.501692 67.915935 85.962077 144.62706 -410.20463 0 Loop time of 0.0486851 on 1 procs for 25 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.195822271 -410.204633895 -410.204633895 Force two-norm initial, final = 1.26604 0.185891 Force max component initial, final = 1.21605 0.124009 Final line search alpha, max atom move = 2.58895e-07 3.21053e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035776 | 0.035776 | 0.035776 | 0.0 | 73.48 Neigh | 0.0072544 | 0.0072544 | 0.0072544 | 0.0 | 14.90 Comm | 0.001756 | 0.001756 | 0.001756 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.00386 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 Neighbor list builds = 17 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 : 20562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20562 -410.10811 -410.10811 462.9333 -125.09362 161.06446 1352.8291 -410.10811 0 20572 -410.11315 -410.11315 84.221358 93.307544 89.96085 69.395681 -410.11315 0 Loop time of 0.0244579 on 1 procs for 10 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.108108222 -410.113147791 -410.113147791 Force two-norm initial, final = 1.22444 0.16936 Force max component initial, final = 1.16064 0.0801044 Final line search alpha, max atom move = 2.87609e-07 2.30388e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01843 | 0.01843 | 0.01843 | 0.0 | 75.35 Neigh | 0.0032821 | 0.0032821 | 0.0032821 | 0.0 | 13.42 Comm | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001836 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20572 -410.01919 -410.01919 451.19115 -99.487133 164.97931 1288.0813 -410.01919 0 20600 -410.03448 -410.03448 -456.36594 -365.88819 -1069.9436 66.734006 -410.03448 0 20617 -410.03681 -410.03681 131.85408 203.58149 90.995383 100.98536 -410.03681 0 Loop time of 0.0720739 on 1 procs for 45 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.019185271 -410.036807586 -410.036807586 Force two-norm initial, final = 1.17332 0.240223 Force max component initial, final = 1.10545 0.174832 Final line search alpha, max atom move = 1.09096e-07 1.90735e-08 Iterations, force evaluations = 45 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047716 | 0.047716 | 0.047716 | 0.0 | 66.20 Neigh | 0.016796 | 0.016796 | 0.016796 | 0.0 | 23.30 Comm | 0.0027623 | 0.0027623 | 0.0027623 | 0.0 | 3.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.07 Other | | 0.00473 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20617 -410.04406 -410.04406 111.7662 190.1931 113.76168 31.343816 -410.04406 0 20618 -410.04406 -410.04406 111.7662 190.1931 113.76168 31.343816 -410.04406 0 Loop time of 0.014746 on 1 procs for 1 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.044064315 -410.044064315 -410.044064315 Force two-norm initial, final = 0.221654 0.221654 Force max component initial, final = 0.163279 0.163279 Final line search alpha, max atom move = 2.33631e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013113 | 0.013113 | 0.013113 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001175 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 20618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20618 -409.96712 -409.96712 495.42656 118.36816 182.51945 1185.3921 -409.96712 0 20663 -409.97313 -409.97313 75.647987 38.403279 47.164193 141.37649 -409.97313 0 Loop time of 0.131062 on 1 procs for 45 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.967120279 -409.973132212 -409.973132212 Force two-norm initial, final = 1.09094 0.168467 Force max component initial, final = 1.01765 0.12136 Final line search alpha, max atom move = 3.14329e-07 3.8147e-08 Iterations, force evaluations = 45 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082599 | 0.082599 | 0.082599 | 0.0 | 63.02 Neigh | 0.032987 | 0.032987 | 0.032987 | 0.0 | 25.17 Comm | 0.0053029 | 0.0053029 | 0.0053029 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.08 Other | | 0.01007 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20663 -409.91091 -409.91091 440.3036 38.801188 92.46403 1189.6456 -409.91091 0 20700 -409.92371 -409.92371 43.785266 58.459998 49.423818 23.471981 -409.92371 0 20734 -409.92683 -409.92683 5.6365325 15.810726 17.602555 -16.503683 -409.92683 0 Loop time of 0.115391 on 1 procs for 71 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.910913432 -409.926834598 -409.926834598 Force two-norm initial, final = 1.07961 0.055192 Force max component initial, final = 1.0217 0.0151245 Final line search alpha, max atom move = 2.41389e-06 3.65088e-08 Iterations, force evaluations = 71 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073323 | 0.073323 | 0.073323 | 0.0 | 63.54 Neigh | 0.029358 | 0.029358 | 0.029358 | 0.0 | 25.44 Comm | 0.0045991 | 0.0045991 | 0.0045991 | 0.0 | 3.99 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.07 Other | | 0.008007 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 20734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20734 -409.8856 -409.8856 272.09333 2.7810324 29.305703 784.19326 -409.8856 0 20790 -409.89536 -409.89536 83.486052 72.953751 149.65142 27.852983 -409.89536 0 Loop time of 0.0903511 on 1 procs for 56 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.885601463 -409.895361326 -409.895361326 Force two-norm initial, final = 0.704858 0.169513 Force max component initial, final = 0.673774 0.128618 Final line search alpha, max atom move = 3.97299e-07 5.10997e-08 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055808 | 0.055808 | 0.055808 | 0.0 | 61.77 Neigh | 0.024502 | 0.024502 | 0.024502 | 0.0 | 27.12 Comm | 0.0042911 | 0.0042911 | 0.0042911 | 0.0 | 4.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.06 Other | | 0.005693 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 59 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 : 20790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20790 -409.86896 -409.86896 221.12718 -19.357501 130.89328 551.84576 -409.86896 0 20791 -409.86896 -409.86896 221.12718 -19.357501 130.89328 551.84576 -409.86896 0 Loop time of 0.0172019 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.868960367 -409.868960367 -409.868960367 Force two-norm initial, final = 0.511185 0.511185 Force max component initial, final = 0.474236 0.474236 Final line search alpha, max atom move = 4.02194e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014499 | 0.014499 | 0.014499 | 0.0 | 84.29 Neigh | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 4.49 Comm | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001404 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 20791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20791 -409.84967 -409.84967 276.931 -161.88382 97.607328 895.0695 -409.84967 0 20800 -409.85187 -409.85187 82.323726 86.362354 86.099985 74.50884 -409.85187 0 20811 -409.85294 -409.85294 55.150016 35.844529 -83.543817 213.14934 -409.85294 0 Loop time of 0.046742 on 1 procs for 20 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.849670935 -409.852941002 -409.852941002 Force two-norm initial, final = 0.816324 0.203784 Force max component initial, final = 0.769189 0.183157 Final line search alpha, max atom move = 2.08274e-07 3.8147e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032437 | 0.032437 | 0.032437 | 0.0 | 69.40 Neigh | 0.0092187 | 0.0092187 | 0.0092187 | 0.0 | 19.72 Comm | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 3.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003328 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20811 -409.84124 -409.84124 52.969664 -103.7989 -120.47985 383.18774 -409.84124 0 20814 -409.84127 -409.84127 26.424413 13.10531 9.4783389 56.689591 -409.84127 0 Loop time of 0.0233629 on 1 procs for 3 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.841244494 -409.84126919 -409.84126919 Force two-norm initial, final = 0.360639 0.0730676 Force max component initial, final = 0.329364 0.0487179 Final line search alpha, max atom move = 1.53205e-06 7.46383e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018352 | 0.018352 | 0.018352 | 0.0 | 78.55 Neigh | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 10.00 Comm | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.001901 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20814 -409.83563 -409.83563 14.922477 -65.042276 -16.047821 125.85753 -409.83563 0 20815 -409.83563 -409.83563 14.922477 -65.042276 -16.047821 125.85753 -409.83563 0 Loop time of 0.0186582 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.835627464 -409.835627464 -409.835627464 Force two-norm initial, final = 0.137323 0.137323 Force max component initial, final = 0.108181 0.108181 Final line search alpha, max atom move = 3.5262e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015411 | 0.015411 | 0.015411 | 0.0 | 82.60 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 5.93 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.14 Other | | 0.001532 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 20815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20815 -409.8361 -409.8361 15.328751 -50.078764 -23.156497 119.22151 -409.8361 0 20816 -409.8361 -409.8361 15.328751 -50.078764 -23.156497 119.22151 -409.8361 0 Loop time of 0.022723 on 1 procs for 1 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.836099861 -409.836099861 -409.836099861 Force two-norm initial, final = 0.128396 0.128396 Force max component initial, final = 0.102477 0.102477 Final line search alpha, max atom move = 7.44496e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018768 | 0.018768 | 0.018768 | 0.0 | 82.59 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 5.06 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.002106 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20816 -409.84258 -409.84258 26.991785 55.248956 -11.977426 37.703824 -409.84258 0 20817 -409.84258 -409.84258 26.991785 55.248956 -11.977426 37.703824 -409.84258 0 Loop time of 0.0198741 on 1 procs for 1 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.842579414 -409.842579414 -409.842579414 Force two-norm initial, final = 0.077291 0.077291 Force max component initial, final = 0.0474895 0.0474895 Final line search alpha, max atom move = 1.60654e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017049 | 0.017049 | 0.017049 | 0.0 | 85.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.13 Other | | 0.00227 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 20817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20817 -409.85478 -409.85478 27.220049 213.30099 9.5511674 -141.19201 -409.85478 0 20820 -409.85481 -409.85481 10.773645 -3.8417879 -4.3233682 40.486091 -409.85481 0 Loop time of 0.019062 on 1 procs for 3 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.854783895 -409.854813991 -409.854813991 Force two-norm initial, final = 0.224508 0.0561384 Force max component initial, final = 0.183344 0.0348048 Final line search alpha, max atom move = 3.33527e-06 1.16083e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015042 | 0.015042 | 0.015042 | 0.0 | 78.91 Neigh | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 10.04 Comm | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001502 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 20820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20820 -409.87263 -409.87263 -34.529398 150.52743 16.513 -270.62862 -409.87263 0 20822 -409.87271 -409.87271 58.239737 72.501016 41.516242 60.701954 -409.87271 0 Loop time of 0.018657 on 1 procs for 2 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.872633898 -409.872711254 -409.872711254 Force two-norm initial, final = 0.28167 0.125989 Force max component initial, final = 0.232623 0.0623088 Final line search alpha, max atom move = 4.72417e-07 2.94357e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015715 | 0.015715 | 0.015715 | 0.0 | 84.23 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 4.19 Comm | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001569 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 20822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20822 -409.89634 -409.89634 -65.743791 167.75851 48.943125 -413.93301 -409.89634 0 20832 -409.89802 -409.89802 25.178445 -17.855083 37.584459 55.80596 -409.89802 0 Loop time of 0.030184 on 1 procs for 10 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.896340967 -409.898020645 -409.898020645 Force two-norm initial, final = 0.431969 0.0871544 Force max component initial, final = 0.355778 0.0479717 Final line search alpha, max atom move = 1.59039e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022321 | 0.022321 | 0.022321 | 0.0 | 73.95 Neigh | 0.0038741 | 0.0038741 | 0.0038741 | 0.0 | 12.83 Comm | 0.001709 | 0.001709 | 0.001709 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002256 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20832 -409.93022 -409.93022 -204.00897 -10.997986 20.753954 -621.78288 -409.93022 0 20839 -409.9326 -409.9326 110.62921 148.85508 123.03396 59.998583 -409.9326 0 Loop time of 0.0358469 on 1 procs for 7 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 = -409.930223545 -409.932601741 -409.932601741 Force two-norm initial, final = 0.567159 0.192988 Force max component initial, final = 0.534362 0.127891 Final line search alpha, max atom move = 2.96474e-07 3.79163e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026716 | 0.026716 | 0.026716 | 0.0 | 74.53 Neigh | 0.0050073 | 0.0050073 | 0.0050073 | 0.0 | 13.97 Comm | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002904 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 20839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20839 -409.97526 -409.97526 -206.86764 100.73036 78.366418 -799.6997 -409.97526 0 20864 -409.98243 -409.98243 101.20766 41.908019 166.77705 94.937922 -409.98243 0 Loop time of 0.0550809 on 1 procs for 25 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.975261747 -409.982429301 -409.982429301 Force two-norm initial, final = 0.733989 0.181289 Force max component initial, final = 0.687059 0.143236 Final line search alpha, max atom move = 2.66322e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03735 | 0.03735 | 0.03735 | 0.0 | 67.81 Neigh | 0.011853 | 0.011853 | 0.011853 | 0.0 | 21.52 Comm | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.003863 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 20864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20864 -410.03897 -410.03897 -259.43626 39.184241 95.259904 -912.75293 -410.03897 0 20897 -410.04731 -410.04731 30.703822 36.210906 26.047843 29.852716 -410.04731 0 Loop time of 0.0600252 on 1 procs for 33 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.038971786 -410.047307043 -410.047307043 Force two-norm initial, final = 0.836927 0.0821956 Force max component initial, final = 0.783897 0.0310823 Final line search alpha, max atom move = 1.22729e-06 3.8147e-08 Iterations, force evaluations = 33 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042691 | 0.042691 | 0.042691 | 0.0 | 71.12 Neigh | 0.010951 | 0.010951 | 0.010951 | 0.0 | 18.24 Comm | 0.0021544 | 0.0021544 | 0.0021544 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004176 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20897 -410.11834 -410.11834 -333.29713 140.42544 -61.969526 -1078.3473 -410.11834 0 20900 -410.11883 -410.11883 115.42938 -282.0268 -54.852 683.16695 -410.11883 0 20907 -410.12192 -410.12192 59.329978 60.358556 16.609085 101.02229 -410.12192 0 Loop time of 0.0318379 on 1 procs for 10 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 = -410.118341769 -410.121920263 -410.121920263 Force two-norm initial, final = 0.973984 0.138739 Force max component initial, final = 0.925741 0.0867487 Final line search alpha, max atom move = 4.39741e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022658 | 0.022658 | 0.022658 | 0.0 | 71.17 Neigh | 0.0058463 | 0.0058463 | 0.0058463 | 0.0 | 18.36 Comm | 0.001107 | 0.001107 | 0.001107 | 0.0 | 3.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.00218 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20907 -410.1933 -410.1933 -299.86968 162.90984 -71.256468 -991.2624 -410.1933 0 20915 -410.20001 -410.20001 45.391846 192.58861 -130.10824 73.695167 -410.20001 0 Loop time of 0.0258491 on 1 procs for 8 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.193297512 -410.20001217 -410.20001217 Force two-norm initial, final = 0.920453 0.259564 Force max component initial, final = 0.850665 0.165184 Final line search alpha, max atom move = 1.26542e-07 2.09029e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020238 | 0.020238 | 0.020238 | 0.0 | 78.29 Neigh | 0.002996 | 0.002996 | 0.002996 | 0.0 | 11.59 Comm | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001761 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 20915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20915 -410.27003 -410.27003 -334.26325 208.14432 -204.21388 -1006.7202 -410.27003 0 20959 -410.29145 -410.29145 14.444579 86.541673 0.49973484 -43.707671 -410.29145 0 Loop time of 0.0723531 on 1 procs for 44 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.270030612 -410.291448587 -410.291448587 Force two-norm initial, final = 0.952013 0.109215 Force max component initial, final = 0.863613 0.0741724 Final line search alpha, max atom move = 5.25979e-07 3.90132e-08 Iterations, force evaluations = 44 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051219 | 0.051219 | 0.051219 | 0.0 | 70.79 Neigh | 0.0133 | 0.0133 | 0.0133 | 0.0 | 18.38 Comm | 0.0025563 | 0.0025563 | 0.0025563 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.005225 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 33 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 : 20959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20959 -410.36335 -410.36335 -423.48441 -50.84641 -49.909976 -1169.6968 -410.36335 0 20968 -410.36848 -410.36848 142.90565 132.80841 129.19523 166.7133 -410.36848 0 Loop time of 0.0303001 on 1 procs for 9 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.363352446 -410.368483594 -410.368483594 Force two-norm initial, final = 1.04712 0.258684 Force max component initial, final = 1.00294 0.142976 Final line search alpha, max atom move = 1.74921e-07 2.50095e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020617 | 0.020617 | 0.020617 | 0.0 | 68.04 Neigh | 0.0065172 | 0.0065172 | 0.0065172 | 0.0 | 21.51 Comm | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20968 -410.42889 -410.42889 -317.79813 -189.09485 103.67282 -867.97237 -410.42889 0 21000 -410.45179 -410.45179 83.117585 -462.98802 107.64749 604.69329 -410.45179 0 21008 -410.45507 -410.45507 -5.0305204 23.031342 105.82174 -143.94464 -410.45507 0 Loop time of 0.069124 on 1 procs for 40 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428888436 -410.455072504 -410.455072504 Force two-norm initial, final = 0.826943 0.190802 Force max component initial, final = 0.743875 0.12339 Final line search alpha, max atom move = 3.09157e-07 3.8147e-08 Iterations, force evaluations = 40 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049796 | 0.049796 | 0.049796 | 0.0 | 72.04 Neigh | 0.011538 | 0.011538 | 0.011538 | 0.0 | 16.69 Comm | 0.0026672 | 0.0026672 | 0.0026672 | 0.0 | 3.86 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.005047 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 21008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21008 -410.51168 -410.51168 -499.80522 -479.85126 134.21941 -1153.7838 -410.51168 0 21021 -410.51548 -410.51548 27.496364 60.280364 43.387764 -21.179037 -410.51548 0 Loop time of 0.041945 on 1 procs for 13 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.5116835 -410.515482019 -410.515482019 Force two-norm initial, final = 1.10523 0.130922 Force max component initial, final = 0.988379 0.0516248 Final line search alpha, max atom move = 3.99518e-07 2.0625e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029332 | 0.029332 | 0.029332 | 0.0 | 69.93 Neigh | 0.007345 | 0.007345 | 0.007345 | 0.0 | 17.51 Comm | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.003731 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 21021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21021 -410.55291 -410.55291 -400.01507 -535.14342 125.00377 -789.90557 -410.55291 0 21058 -410.563 -410.563 229.12463 325.72662 171.88308 189.76418 -410.563 0 Loop time of 0.0617671 on 1 procs for 37 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.552913973 -410.562995645 -410.562995645 Force two-norm initial, final = 0.851301 0.400942 Force max component initial, final = 0.676383 0.278851 Final line search alpha, max atom move = 6.20911e-08 1.73142e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041629 | 0.041629 | 0.041629 | 0.0 | 67.40 Neigh | 0.013433 | 0.013433 | 0.013433 | 0.0 | 21.75 Comm | 0.0023396 | 0.0023396 | 0.0023396 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.07 Other | | 0.004321 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21058 -410.58251 -410.58251 -51.966778 -237.27327 352.17701 -270.80408 -410.58251 0 21075 -410.58668 -410.58668 144.29842 59.855128 189.56811 183.47203 -410.58668 0 Loop time of 0.0341229 on 1 procs for 17 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.582509796 -410.586680744 -410.586680744 Force two-norm initial, final = 0.503569 0.247202 Force max component initial, final = 0.301404 0.162174 Final line search alpha, max atom move = 1.16887e-07 1.89561e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026936 | 0.026936 | 0.026936 | 0.0 | 78.94 Neigh | 0.0033271 | 0.0033271 | 0.0033271 | 0.0 | 9.75 Comm | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002712 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21075 -410.58567 -410.58567 87.504907 -332.39039 477.00063 117.90449 -410.58567 0 21079 -410.5858 -410.5858 88.839251 78.807462 94.648807 93.061485 -410.5858 0 Loop time of 0.019474 on 1 procs for 4 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.585673299 -410.585803826 -410.585803826 Force two-norm initial, final = 0.515369 0.158302 Force max component initial, final = 0.408164 0.0809635 Final line search alpha, max atom move = 3.32718e-07 2.6938e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017157 | 0.017157 | 0.017157 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001756 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 21079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21079 -410.56842 -410.56842 272.74479 -60.971919 468.71942 410.48688 -410.56842 0 21095 -410.56977 -410.56977 42.22525 103.69031 14.945876 8.0395645 -410.56977 0 Loop time of 0.0411811 on 1 procs for 16 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.568423468 -410.569772976 -410.569772976 Force two-norm initial, final = 0.54495 0.112732 Force max component initial, final = 0.401079 0.0887639 Final line search alpha, max atom move = 8.59515e-07 7.62939e-08 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03027 | 0.03027 | 0.03027 | 0.0 | 73.50 Neigh | 0.0062888 | 0.0062888 | 0.0062888 | 0.0 | 15.27 Comm | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.003121 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 21095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21095 -410.54215 -410.54215 411.02826 164.8225 439.82557 628.43672 -410.54215 0 21100 -410.54335 -410.54335 -347.36992 -792.64616 -294.84043 45.376837 -410.54335 0 21109 -410.54408 -410.54408 58.840677 25.785844 126.64619 24.089995 -410.54408 0 Loop time of 0.0289841 on 1 procs for 14 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.542152588 -410.544082484 -410.544082484 Force two-norm initial, final = 0.694787 0.131076 Force max component initial, final = 0.537835 0.10841 Final line search alpha, max atom move = 6.29648e-07 6.82604e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02062 | 0.02062 | 0.02062 | 0.0 | 71.14 Neigh | 0.0052118 | 0.0052118 | 0.0052118 | 0.0 | 17.98 Comm | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 3.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002058 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 21109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21109 -410.51193 -410.51193 514.721 171.02173 548.33054 824.81072 -410.51193 0 21123 -410.51492 -410.51492 73.034089 37.096512 135.22652 46.779236 -410.51492 0 Loop time of 0.0388699 on 1 procs for 14 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.5119332 -410.514916682 -410.514916682 Force two-norm initial, final = 0.890891 0.150018 Force max component initial, final = 0.706083 0.115791 Final line search alpha, max atom move = 2.74692e-07 3.18069e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027434 | 0.027434 | 0.027434 | 0.0 | 70.58 Neigh | 0.0069287 | 0.0069287 | 0.0069287 | 0.0 | 17.83 Comm | 0.001451 | 0.001451 | 0.001451 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.003023 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 21123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21123 -410.48222 -410.48222 538.30783 180.05175 517.37982 917.49193 -410.48222 0 21150 -410.4861 -410.4861 130.25816 187.47946 50.234977 153.06003 -410.4861 0 Loop time of 0.055202 on 1 procs for 27 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.482222549 -410.486099489 -410.486099489 Force two-norm initial, final = 0.949639 0.226411 Force max component initial, final = 0.785683 0.160621 Final line search alpha, max atom move = 2.37496e-07 3.8147e-08 Iterations, force evaluations = 27 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043577 | 0.043577 | 0.043577 | 0.0 | 78.94 Neigh | 0.0050495 | 0.0050495 | 0.0050495 | 0.0 | 9.15 Comm | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.004586 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21150 -410.45669 -410.45669 545.7954 292.32637 362.56489 982.49494 -410.45669 0 21177 -410.46292 -410.46292 318.95294 94.457242 368.3748 494.02679 -410.46292 0 Loop time of 0.06144 on 1 procs for 27 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456688659 -410.462918786 -410.462918786 Force two-norm initial, final = 0.956232 0.53639 Force max component initial, final = 0.841613 0.423161 Final line search alpha, max atom move = 2.66526e-08 1.12783e-08 Iterations, force evaluations = 27 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037255 | 0.037255 | 0.037255 | 0.0 | 60.64 Neigh | 0.017433 | 0.017433 | 0.017433 | 0.0 | 28.37 Comm | 0.0025542 | 0.0025542 | 0.0025542 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004147 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 40 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 : 21177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21177 -410.44123 -410.44123 651.9348 171.10456 598.14648 1186.5534 -410.44123 0 21187 -410.44271 -410.44271 31.343808 13.545924 26.924433 53.561068 -410.44271 0 Loop time of 0.0313389 on 1 procs for 10 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.441232706 -410.4427068 -410.4427068 Force two-norm initial, final = 1.15975 0.110861 Force max component initial, final = 1.0166 0.0458885 Final line search alpha, max atom move = 8.31297e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02338 | 0.02338 | 0.02338 | 0.0 | 74.60 Neigh | 0.0043383 | 0.0043383 | 0.0043383 | 0.0 | 13.84 Comm | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002493 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 11 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 : 21187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21187 -410.42947 -410.42947 269.2833 64.411338 170.71542 572.72314 -410.42947 0 21194 -410.43134 -410.43134 159.038 266.32776 52.136803 158.64943 -410.43134 0 Loop time of 0.0286419 on 1 procs for 7 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.429472132 -410.431342278 -410.431342278 Force two-norm initial, final = 0.530915 0.287006 Force max component initial, final = 0.490928 0.228348 Final line search alpha, max atom move = 8.1988e-08 1.87218e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021828 | 0.021828 | 0.021828 | 0.0 | 76.21 Neigh | 0.0033076 | 0.0033076 | 0.0033076 | 0.0 | 11.55 Comm | 0.00105 | 0.00105 | 0.00105 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002426 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 21194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21194 -410.42837 -410.42837 293.55021 304.79645 109.18032 466.67387 -410.42837 0 21195 -410.42837 -410.42837 293.55021 304.79645 109.18032 466.67387 -410.42837 0 Loop time of 0.0201271 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428367494 -410.428367494 -410.428367494 Force two-norm initial, final = 0.499235 0.499235 Force max component initial, final = 0.400063 0.400063 Final line search alpha, max atom move = 4.76762e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016479 | 0.016479 | 0.016479 | 0.0 | 81.87 Neigh | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 5.83 Comm | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001803 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 21195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21195 -410.43526 -410.43526 326.15886 330.08936 79.780247 568.60697 -410.43526 0 21196 -410.43526 -410.43526 326.15886 330.08936 79.780247 568.60697 -410.43526 0 Loop time of 0.0158532 on 1 procs for 1 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.435255553 -410.435255553 -410.435255553 Force two-norm initial, final = 0.577865 0.577865 Force max component initial, final = 0.487446 0.487446 Final line search alpha, max atom move = 1.95647e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013207 | 0.013207 | 0.013207 | 0.0 | 83.31 Neigh | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 4.91 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001352 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 21196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21196 -410.45046 -410.45046 252.14034 326.33173 -32.864263 462.95356 -410.45046 0 21197 -410.45046 -410.45046 252.14034 326.33173 -32.864263 462.95356 -410.45046 0 Loop time of 0.022063 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.450462606 -410.450462606 -410.450462606 Force two-norm initial, final = 0.498733 0.498733 Force max component initial, final = 0.396874 0.396874 Final line search alpha, max atom move = 4.80594e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017987 | 0.017987 | 0.017987 | 0.0 | 81.52 Neigh | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 5.03 Comm | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002218 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 21197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21197 -410.47038 -410.47038 75.769136 271.72744 -220.83139 176.41135 -410.47038 0 21200 -410.4707 -410.4707 228.75574 260.45392 -215.32271 641.13601 -410.4707 0 21207 -410.4719 -410.4719 93.341538 105.13872 121.57217 53.313722 -410.4719 0 Loop time of 0.0256002 on 1 procs for 10 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470382127 -410.471901878 -410.471901878 Force two-norm initial, final = 0.379923 0.159549 Force max component initial, final = 0.232942 0.104242 Final line search alpha, max atom move = 4.1068e-07 4.28102e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019518 | 0.019518 | 0.019518 | 0.0 | 76.24 Neigh | 0.0031681 | 0.0031681 | 0.0031681 | 0.0 | 12.38 Comm | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 3.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.002026 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21207 -410.49413 -410.49413 -164.26876 3.5816973 -133.6767 -362.71128 -410.49413 0 21214 -410.49518 -410.49518 154.66313 102.8621 316.5615 44.565792 -410.49518 0 Loop time of 0.028671 on 1 procs for 7 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.494126875 -410.495184783 -410.495184783 Force two-norm initial, final = 0.358972 0.293501 Force max component initial, final = 0.310932 0.271355 Final line search alpha, max atom move = 1.20892e-07 3.28046e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022136 | 0.022136 | 0.022136 | 0.0 | 77.21 Neigh | 0.0031104 | 0.0031104 | 0.0031104 | 0.0 | 10.85 Comm | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.002401 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 21214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21214 -410.51714 -410.51714 -151.32835 -32.189624 10.724195 -432.51963 -410.51714 0 21218 -410.51724 -410.51724 75.814874 104.35381 122.9904 0.10041671 -410.51724 0 Loop time of 0.0285721 on 1 procs for 4 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.517142777 -410.517242861 -410.517242861 Force two-norm initial, final = 0.4008 0.20293 Force max component initial, final = 0.370688 0.105388 Final line search alpha, max atom move = 1.80983e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024118 | 0.024118 | 0.024118 | 0.0 | 84.41 Neigh | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 2.56 Comm | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.12 Other | | 0.002824 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 21218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21218 -410.53606 -410.53606 -225.58465 -31.558866 -195.68998 -449.50512 -410.53606 0 21236 -410.54052 -410.54052 182.48443 112.56725 251.97942 182.90663 -410.54052 0 Loop time of 0.0454102 on 1 procs for 18 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.536058616 -410.540523778 -410.540523778 Force two-norm initial, final = 0.505312 0.287439 Force max component initial, final = 0.385181 0.215885 Final line search alpha, max atom move = 7.0676e-08 1.52579e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032463 | 0.032463 | 0.032463 | 0.0 | 71.49 Neigh | 0.0075052 | 0.0075052 | 0.0075052 | 0.0 | 16.53 Comm | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Other | | 0.003721 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21236 -410.55847 -410.55847 -72.875558 45.65943 -74.651518 -189.63459 -410.55847 0 21243 -410.55942 -410.55942 52.496755 43.667908 -7.1604905 120.98285 -410.55942 0 Loop time of 0.0239809 on 1 procs for 7 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.558467511 -410.559416742 -410.559416742 Force two-norm initial, final = 0.230163 0.123544 Force max component initial, final = 0.162449 0.103643 Final line search alpha, max atom move = 4.72349e-07 4.89559e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018419 | 0.018419 | 0.018419 | 0.0 | 76.81 Neigh | 0.0028262 | 0.0028262 | 0.0028262 | 0.0 | 11.79 Comm | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001915 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21243 -410.57113 -410.57113 -69.513972 151.2709 -291.30124 -68.511578 -410.57113 0 21247 -410.57119 -410.57119 4.8105689 19.305927 -9.6462467 4.7720265 -410.57119 0 Loop time of 0.0250721 on 1 procs for 4 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.571134788 -410.571185335 -410.571185335 Force two-norm initial, final = 0.298999 0.0845711 Force max component initial, final = 0.249517 0.0223037 Final line search alpha, max atom move = 1.15365e-06 2.57307e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022001 | 0.022001 | 0.022001 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002293 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21247 -410.57074 -410.57074 69.588577 351.12632 -215.98623 73.62564 -410.57074 0 21250 -410.57079 -410.57079 49.182485 97.503429 0.99032504 49.0537 -410.57079 0 Loop time of 0.0165012 on 1 procs for 3 steps with 116 atoms 121.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.570740627 -410.570788145 -410.570788145 Force two-norm initial, final = 0.365115 0.115621 Force max component initial, final = 0.300744 0.0834968 Final line search alpha, max atom move = 8.50642e-07 7.10259e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01462 | 0.01462 | 0.01462 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001387 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 21250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21250 -410.55238 -410.55238 291.54236 599.3797 -126.90182 402.14919 -410.55238 0 21251 -410.55238 -410.55238 291.54236 599.3797 -126.90182 402.14919 -410.55238 0 Loop time of 0.0179632 on 1 procs for 1 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.552383398 -410.552383398 -410.552383398 Force two-norm initial, final = 0.633646 0.633646 Force max component initial, final = 0.513384 0.513384 Final line search alpha, max atom move = 1.85762e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015767 | 0.015767 | 0.015767 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001664 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21251 -410.51097 -410.51097 658.27634 1137.2606 -193.33925 1030.9077 -410.51097 0 21262 -410.51369 -410.51369 48.449498 -51.490533 92.204816 104.63421 -410.51369 0 Loop time of 0.033175 on 1 procs for 11 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.510969704 -410.513694686 -410.513694686 Force two-norm initial, final = 1.35077 0.141768 Force max component initial, final = 0.974093 0.0896314 Final line search alpha, max atom move = 3.5292e-07 3.16327e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024265 | 0.024265 | 0.024265 | 0.0 | 73.14 Neigh | 0.0049076 | 0.0049076 | 0.0049076 | 0.0 | 14.79 Comm | 0.001194 | 0.001194 | 0.001194 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002777 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21262 -410.45185 -410.45185 461.17759 373.37761 69.279055 940.87611 -410.45185 0 21276 -410.45579 -410.45579 73.42083 27.583523 113.61106 79.067907 -410.45579 0 Loop time of 0.035275 on 1 procs for 14 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451849593 -410.455789296 -410.455789296 Force two-norm initial, final = 0.908315 0.133249 Force max component initial, final = 0.806229 0.0973931 Final line search alpha, max atom move = 3.91681e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024815 | 0.024815 | 0.024815 | 0.0 | 70.35 Neigh | 0.0064893 | 0.0064893 | 0.0064893 | 0.0 | 18.40 Comm | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002668 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21276 -410.37602 -410.37602 492.91317 273.40728 123.33384 1081.9984 -410.37602 0 21300 -410.3828 -410.3828 -85.339711 -50.38901 -280.28065 74.65053 -410.3828 0 21311 -410.3833 -410.3833 48.202441 60.047403 52.087338 32.472581 -410.3833 0 Loop time of 0.050674 on 1 procs for 35 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.376021173 -410.383300876 -410.383300876 Force two-norm initial, final = 1.01619 0.0980681 Force max component initial, final = 0.927412 0.051489 Final line search alpha, max atom move = 7.13204e-07 3.67221e-08 Iterations, force evaluations = 35 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033973 | 0.033973 | 0.033973 | 0.0 | 67.04 Neigh | 0.011003 | 0.011003 | 0.011003 | 0.0 | 21.71 Comm | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 4.07 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003576 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 21311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21311 -410.29214 -410.29214 445.51326 111.6458 86.813454 1138.0805 -410.29214 0 21326 -410.29831 -410.29831 29.173955 34.54474 40.724874 12.252252 -410.29831 0 Loop time of 0.033613 on 1 procs for 15 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.292136371 -410.298313472 -410.298313472 Force two-norm initial, final = 1.04681 0.116127 Force max component initial, final = 0.9758 0.0349303 Final line search alpha, max atom move = 5.46044e-07 1.90735e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024756 | 0.024756 | 0.024756 | 0.0 | 73.65 Neigh | 0.0048928 | 0.0048928 | 0.0048928 | 0.0 | 14.56 Comm | 0.001246 | 0.001246 | 0.001246 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.002695 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21326 -410.19852 -410.19852 405.44924 -76.188745 98.337638 1194.1988 -410.19852 0 21337 -410.20735 -410.20735 108.57181 406.43486 -186.17935 105.45992 -410.20735 0 Loop time of 0.034483 on 1 procs for 11 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.198521337 -410.20734805 -410.20734805 Force two-norm initial, final = 1.11106 0.416757 Force max component initial, final = 1.02425 0.348873 Final line search alpha, max atom move = 5.62995e-08 1.96414e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025704 | 0.025704 | 0.025704 | 0.0 | 74.54 Neigh | 0.0044959 | 0.0044959 | 0.0044959 | 0.0 | 13.04 Comm | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.003019 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 21337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21337 -410.10566 -410.10566 466.70498 194.79956 -114.18709 1319.5025 -410.10566 0 21400 -410.12163 -410.12163 70.025627 108.98418 24.297018 76.795687 -410.12163 0 21415 -410.12163 -410.12163 70.025625 108.98418 24.297016 76.795685 -410.12163 0 Loop time of 0.163398 on 1 procs for 78 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 = -410.105662781 -410.121633302 -410.121633302 Force two-norm initial, final = 1.23077 0.136041 Force max component initial, final = 1.13202 0.0935403 Final line search alpha, max atom move = 0.0133632 0.00125 Iterations, force evaluations = 78 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13208 | 0.13208 | 0.13208 | 0.0 | 80.84 Neigh | 0.010339 | 0.010339 | 0.010339 | 0.0 | 6.33 Comm | 0.0054107 | 0.0054107 | 0.0054107 | 0.0 | 3.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.09 Other | | 0.01539 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 25 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 : 21415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21415 -410.02994 -410.02994 432.26257 -76.894204 101.92437 1271.7576 -410.02994 0 21431 -410.03711 -410.03711 112.23154 161.46165 169.16045 6.0725052 -410.03711 0 Loop time of 0.0368381 on 1 procs for 16 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.029939869 -410.037114921 -410.037114921 Force two-norm initial, final = 1.15082 0.237618 Force max component initial, final = 1.09145 0.145231 Final line search alpha, max atom move = 1.31332e-07 1.90735e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026991 | 0.026991 | 0.026991 | 0.0 | 73.27 Neigh | 0.0058312 | 0.0058312 | 0.0058312 | 0.0 | 15.83 Comm | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002692 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 21431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21431 -410.04825 -410.04825 77.854251 142.17372 202.83335 -111.44432 -410.04825 0 21432 -410.04825 -410.04825 77.854251 142.17372 202.83335 -111.44432 -410.04825 0 Loop time of 0.0156829 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.04824587 -410.04824587 -410.04824587 Force two-norm initial, final = 0.258757 0.258757 Force max component initial, final = 0.174129 0.174129 Final line search alpha, max atom move = 1.09536e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013875 | 0.013875 | 0.013875 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.05 Other | | 0.001354 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 21432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21432 -409.96733 -409.96733 450.72951 48.793075 274.36541 1029.03 -409.96733 0 21457 -409.97838 -409.97838 -56.198236 -41.24066 -62.394677 -64.959372 -409.97838 0 Loop time of 0.047061 on 1 procs for 25 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.967332389 -409.978380067 -409.978380067 Force two-norm initial, final = 0.984636 0.13838 Force max component initial, final = 0.883406 0.0557672 Final line search alpha, max atom move = 4.00056e-07 2.231e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031591 | 0.031591 | 0.031591 | 0.0 | 67.13 Neigh | 0.010348 | 0.010348 | 0.010348 | 0.0 | 21.99 Comm | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.003269 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21457 -409.91493 -409.91493 303.32151 -46.576422 -8.710411 965.25137 -409.91493 0 21500 -409.92786 -409.92786 -5.913625 78.974073 -198.49199 101.77704 -409.92786 0 21524 -409.93563 -409.93563 46.330329 20.338436 24.817901 93.834649 -409.93563 0 Loop time of 0.096143 on 1 procs for 67 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 = -409.91492533 -409.935630533 -409.935630533 Force two-norm initial, final = 0.890259 0.0977954 Force max component initial, final = 0.829042 0.0805883 Final line search alpha, max atom move = 9.99367e-07 8.05373e-08 Iterations, force evaluations = 67 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063496 | 0.063496 | 0.063496 | 0.0 | 66.04 Neigh | 0.022254 | 0.022254 | 0.022254 | 0.0 | 23.15 Comm | 0.0037596 | 0.0037596 | 0.0037596 | 0.0 | 3.91 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.07 Other | | 0.00654 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21524 -409.89497 -409.89497 307.76282 6.3743109 45.482918 871.43124 -409.89497 0 21531 -409.89664 -409.89664 151.34666 185.74326 174.28919 94.007522 -409.89664 0 Loop time of 0.0242741 on 1 procs for 7 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.894974883 -409.896643732 -409.896643732 Force two-norm initial, final = 0.771397 0.245304 Force max component initial, final = 0.748687 0.15963 Final line search alpha, max atom move = 1.26935e-07 2.02626e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017493 | 0.017493 | 0.017493 | 0.0 | 72.07 Neigh | 0.0041943 | 0.0041943 | 0.0041943 | 0.0 | 17.28 Comm | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.001671 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 11 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 : 21531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21531 -409.8674 -409.8674 311.43672 104.22317 170.6074 659.4796 -409.8674 0 21584 -409.87559 -409.87559 55.54234 -5.1829107 -9.4594855 181.26942 -409.87559 0 Loop time of 0.0964811 on 1 procs for 53 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.867399293 -409.875589756 -409.875589756 Force two-norm initial, final = 0.611622 0.165868 Force max component initial, final = 0.566684 0.155776 Final line search alpha, max atom move = 2.44883e-07 3.8147e-08 Iterations, force evaluations = 53 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061393 | 0.061393 | 0.061393 | 0.0 | 63.63 Neigh | 0.024366 | 0.024366 | 0.024366 | 0.0 | 25.26 Comm | 0.0038972 | 0.0038972 | 0.0038972 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.07 Other | | 0.006756 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 21584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21584 -409.85713 -409.85713 116.89894 -134.90696 -31.17704 516.78082 -409.85713 0 21600 -409.85767 -409.85767 9.6530141 9.8078896 -13.673009 32.824161 -409.85767 0 Loop time of 0.0342789 on 1 procs for 16 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.857127616 -409.857669283 -409.857669283 Force two-norm initial, final = 0.472137 0.0467154 Force max component initial, final = 0.44416 0.0282072 Final line search alpha, max atom move = 4.09849e-06 1.15607e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023956 | 0.023956 | 0.023956 | 0.0 | 69.88 Neigh | 0.006592 | 0.006592 | 0.006592 | 0.0 | 19.23 Comm | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002462 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 21600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21600 -409.84616 -409.84616 20.62263 -114.12644 -39.141437 215.13576 -409.84616 0 21608 -409.84633 -409.84633 20.852701 32.804197 23.072714 6.6811911 -409.84633 0 Loop time of 0.0305829 on 1 procs for 8 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.846163248 -409.8463266 -409.8463266 Force two-norm initial, final = 0.219877 0.0465732 Force max component initial, final = 0.184922 0.0282 Final line search alpha, max atom move = 5.41613e-06 1.52735e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023676 | 0.023676 | 0.023676 | 0.0 | 77.42 Neigh | 0.0034368 | 0.0034368 | 0.0034368 | 0.0 | 11.24 Comm | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002439 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 21608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21608 -409.84104 -409.84104 15.932681 -35.267179 4.4369222 78.6283 -409.84104 0 21609 -409.84104 -409.84104 15.932681 -35.267179 4.4369222 78.6283 -409.84104 0 Loop time of 0.013876 on 1 procs for 1 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.84103967 -409.84103967 -409.84103967 Force two-norm initial, final = 0.0813007 0.0813007 Force max component initial, final = 0.0675863 0.0675863 Final line search alpha, max atom move = 1.12884e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011641 | 0.011641 | 0.011641 | 0.0 | 83.89 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 5.23 Comm | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.00107 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 21609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21609 -409.84173 -409.84173 15.733329 -18.359852 -2.3493015 67.909141 -409.84173 0 21626 -409.84219 -409.84219 51.66249 -35.206144 112.2412 77.952418 -409.84219 0 Loop time of 0.0347769 on 1 procs for 17 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.841730506 -409.842186568 -409.842186568 Force two-norm initial, final = 0.0686753 0.125502 Force max component initial, final = 0.0583725 0.0964828 Final line search alpha, max atom move = 7.90752e-07 7.62939e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025742 | 0.025742 | 0.025742 | 0.0 | 74.02 Neigh | 0.0053053 | 0.0053053 | 0.0053053 | 0.0 | 15.26 Comm | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002508 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21626 -409.84867 -409.84867 55.602984 62.197518 117.96965 -13.35822 -409.84867 0 21627 -409.84867 -409.84867 55.602984 62.197518 117.96965 -13.35822 -409.84867 0 Loop time of 0.0147939 on 1 procs for 1 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.848665429 -409.848665429 -409.848665429 Force two-norm initial, final = 0.122066 0.122066 Force max component initial, final = 0.1014 0.1014 Final line search alpha, max atom move = 7.52403e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013095 | 0.013095 | 0.013095 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.06 Other | | 0.00128 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21627 -409.86081 -409.86081 42.947407 206.36402 128.65095 -206.17275 -409.86081 0 21634 -409.8611 -409.8611 5.2598026 -20.233723 26.046281 9.9668496 -409.8611 0 Loop time of 0.022738 on 1 procs for 7 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.860810443 -409.861101804 -409.861101804 Force two-norm initial, final = 0.283806 0.0466826 Force max component initial, final = 0.177379 0.0223877 Final line search alpha, max atom move = 3.40785e-06 7.62939e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017295 | 0.017295 | 0.017295 | 0.0 | 76.06 Neigh | 0.0030475 | 0.0030475 | 0.0030475 | 0.0 | 13.40 Comm | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.06 Other | | 0.001602 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 21634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21634 -409.87936 -409.87936 -58.951869 117.718 31.805675 -326.37928 -409.87936 0 21636 -409.87941 -409.87941 79.822341 109.81487 81.292719 48.35943 -409.87941 0 Loop time of 0.016192 on 1 procs for 2 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 = -409.879358702 -409.879410253 -409.879410253 Force two-norm initial, final = 0.311577 0.150795 Force max component initial, final = 0.280542 0.094376 Final line search alpha, max atom move = 3.44682e-07 3.25297e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013621 | 0.013621 | 0.013621 | 0.0 | 84.12 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 4.98 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.07 Other | | 0.001273 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 21636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21636 -409.90378 -409.90378 -58.474689 192.87214 74.007329 -442.30354 -409.90378 0 21658 -409.90677 -409.90677 32.563208 -2.1291333 59.696452 40.122305 -409.90677 0 Loop time of 0.0414371 on 1 procs for 22 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.903779192 -409.906767872 -409.906767872 Force two-norm initial, final = 0.46213 0.0727113 Force max component initial, final = 0.380146 0.0513011 Final line search alpha, max atom move = 1.48718e-06 7.62939e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030764 | 0.030764 | 0.030764 | 0.0 | 74.24 Neigh | 0.0061553 | 0.0061553 | 0.0061553 | 0.0 | 14.85 Comm | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003005 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21658 -409.94136 -409.94136 -211.74502 0.96997715 28.094787 -664.29981 -409.94136 0 21665 -409.94314 -409.94314 118.09453 151.14678 131.19601 71.940785 -409.94314 0 Loop time of 0.027349 on 1 procs for 7 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.941363866 -409.943143884 -409.943143884 Force two-norm initial, final = 0.596105 0.199375 Force max component initial, final = 0.570863 0.129849 Final line search alpha, max atom move = 2.82294e-07 3.66555e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021237 | 0.021237 | 0.021237 | 0.0 | 77.65 Neigh | 0.0029943 | 0.0029943 | 0.0029943 | 0.0 | 10.95 Comm | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.002195 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 21665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21665 -409.98768 -409.98768 -203.29186 107.43796 74.172037 -791.48558 -409.98768 0 21678 -409.99317 -409.99317 123.41059 69.802702 199.63984 100.78923 -409.99317 0 Loop time of 0.041785 on 1 procs for 13 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.987681095 -409.99316948 -409.99316948 Force two-norm initial, final = 0.729745 0.223579 Force max component initial, final = 0.679958 0.171454 Final line search alpha, max atom move = 2.22491e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029206 | 0.029206 | 0.029206 | 0.0 | 69.90 Neigh | 0.0078747 | 0.0078747 | 0.0078747 | 0.0 | 18.85 Comm | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003193 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 21678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21678 -410.04859 -410.04859 -226.58784 67.943624 123.05292 -870.76006 -410.04859 0 21700 -410.05904 -410.05904 -260.60099 -148.5662 -132.66536 -500.5714 -410.05904 0 21730 -410.0614 -410.0614 47.498339 78.160011 45.03041 19.304595 -410.0614 0 Loop time of 0.0917089 on 1 procs for 52 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.048585725 -410.061399036 -410.061399036 Force two-norm initial, final = 0.820189 0.0847983 Force max component initial, final = 0.747809 0.0670884 Final line search alpha, max atom move = 1.13722e-06 7.62939e-08 Iterations, force evaluations = 52 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061097 | 0.061097 | 0.061097 | 0.0 | 66.62 Neigh | 0.020573 | 0.020573 | 0.020573 | 0.0 | 22.43 Comm | 0.0034969 | 0.0034969 | 0.0034969 | 0.0 | 3.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.07 Other | | 0.00646 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 21730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21730 -410.13119 -410.13119 -306.02194 182.63629 -45.275111 -1055.427 -410.13119 0 21751 -410.13671 -410.13671 60.802709 60.46423 70.428106 51.515792 -410.13671 0 Loop time of 0.052366 on 1 procs for 21 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.131186387 -410.136714467 -410.136714467 Force two-norm initial, final = 0.959848 0.11355 Force max component initial, final = 0.906027 0.0604389 Final line search alpha, max atom move = 4.49109e-07 2.71437e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032875 | 0.032875 | 0.032875 | 0.0 | 62.78 Neigh | 0.013925 | 0.013925 | 0.013925 | 0.0 | 26.59 Comm | 0.002115 | 0.002115 | 0.002115 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.003422 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21751 -410.20938 -410.20938 -290.70171 171.44114 -13.126945 -1030.4193 -410.20938 0 21759 -410.21445 -410.21445 14.305713 133.3879 -128.13045 37.65969 -410.21445 0 Loop time of 0.032733 on 1 procs for 8 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.209382494 -410.214454631 -410.214454631 Force two-norm initial, final = 0.939833 0.216582 Force max component initial, final = 0.884227 0.114406 Final line search alpha, max atom move = 1.62351e-07 1.8574e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023935 | 0.023935 | 0.023935 | 0.0 | 73.12 Neigh | 0.0052373 | 0.0052373 | 0.0052373 | 0.0 | 16.00 Comm | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002426 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 21759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21759 -410.28366 -410.28366 -358.66725 144.6115 -198.55621 -1022.057 -410.28366 0 21791 -410.29967 -410.29967 2.488303 69.742027 -35.10835 -27.168769 -410.29967 0 Loop time of 0.0640478 on 1 procs for 32 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 = -410.283657772 -410.299666728 -410.299666728 Force two-norm initial, final = 0.95345 0.119886 Force max component initial, final = 0.876775 0.0597823 Final line search alpha, max atom move = 6.38098e-07 3.8147e-08 Iterations, force evaluations = 32 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04368 | 0.04368 | 0.04368 | 0.0 | 68.20 Neigh | 0.013172 | 0.013172 | 0.013172 | 0.0 | 20.57 Comm | 0.002419 | 0.002419 | 0.002419 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.07 Other | | 0.004729 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21791 -410.36674 -410.36674 -412.13258 -71.419412 -76.006337 -1088.972 -410.36674 0 21798 -410.3722 -410.3722 146.32874 100.73045 80.042565 258.21321 -410.3722 0 Loop time of 0.0336289 on 1 procs for 7 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.366739248 -410.372200882 -410.372200882 Force two-norm initial, final = 0.991055 0.296129 Force max component initial, final = 0.93378 0.221464 Final line search alpha, max atom move = 6.98023e-08 1.54587e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02453 | 0.02453 | 0.02453 | 0.0 | 72.94 Neigh | 0.0052447 | 0.0052447 | 0.0052447 | 0.0 | 15.60 Comm | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002655 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 21798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21798 -410.42719 -410.42719 -286.87837 -217.70597 63.144987 -706.07413 -410.42719 0 21800 -410.42747 -410.42747 -187.51068 -288.4827 -418.78429 144.73494 -410.42747 0 21853 -410.45668 -410.45668 128.68855 58.601969 124.02522 203.43847 -410.45668 0 Loop time of 0.0914121 on 1 procs for 55 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.427185997 -410.456684322 -410.456684322 Force two-norm initial, final = 0.715228 0.221662 Force max component initial, final = 0.605164 0.174403 Final line search alpha, max atom move = 2.18729e-07 3.8147e-08 Iterations, force evaluations = 55 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06156 | 0.06156 | 0.06156 | 0.0 | 67.34 Neigh | 0.02034 | 0.02034 | 0.02034 | 0.0 | 22.25 Comm | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 3.63 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08 Other | | 0.006099 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 45 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 : 21853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21853 -410.50668 -410.50668 -329.03054 -423.78277 160.03634 -723.34519 -410.50668 0 21861 -410.50979 -410.50979 88.786881 111.57027 61.238196 93.552175 -410.50979 0 Loop time of 0.030215 on 1 procs for 8 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506678668 -410.509789271 -410.509789271 Force two-norm initial, final = 0.767815 0.178538 Force max component initial, final = 0.619645 0.0955639 Final line search alpha, max atom move = 1.99589e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02283 | 0.02283 | 0.02283 | 0.0 | 75.56 Neigh | 0.003756 | 0.003756 | 0.003756 | 0.0 | 12.43 Comm | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002534 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 21861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21861 -410.54016 -410.54016 -288.54427 -433.28022 152.55032 -584.90292 -410.54016 0 21893 -410.55022 -410.55022 50.936963 78.221098 55.852194 18.737598 -410.55022 0 Loop time of 0.0527718 on 1 procs for 32 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.540162201 -410.550218977 -410.550218977 Force two-norm initial, final = 0.675627 0.13927 Force max component initial, final = 0.500888 0.0669772 Final line search alpha, max atom move = 3.31146e-07 2.21793e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036094 | 0.036094 | 0.036094 | 0.0 | 68.40 Neigh | 0.011035 | 0.011035 | 0.011035 | 0.0 | 20.91 Comm | 0.002007 | 0.002007 | 0.002007 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003596 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 21893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21893 -410.56228 -410.56228 -183.60506 -423.49244 233.03848 -360.36122 -410.56228 0 21900 -410.56387 -410.56387 101.45061 122.59329 -75.557667 257.31622 -410.56387 0 21904 -410.564 -410.564 123.63262 -37.065641 203.45322 204.51029 -410.564 0 Loop time of 0.027684 on 1 procs for 11 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.56228138 -410.563998629 -410.563998629 Force two-norm initial, final = 0.545493 0.270413 Force max component initial, final = 0.362549 0.175085 Final line search alpha, max atom move = 1.42322e-07 2.49184e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021024 | 0.021024 | 0.021024 | 0.0 | 75.94 Neigh | 0.0036962 | 0.0036962 | 0.0036962 | 0.0 | 13.35 Comm | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 3.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001967 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 21904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21904 -410.55713 -410.55713 90.772776 -383.61566 465.71472 190.21927 -410.55713 0 21908 -410.55731 -410.55731 101.79442 34.622805 126.10639 144.65408 -410.55731 0 Loop time of 0.0235639 on 1 procs for 4 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.557129002 -410.557309203 -410.557309203 Force two-norm initial, final = 0.552106 0.197746 Force max component initial, final = 0.398601 0.123803 Final line search alpha, max atom move = 1.49848e-07 1.85517e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019614 | 0.019614 | 0.019614 | 0.0 | 83.24 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 4.81 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.002096 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 21908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21908 -410.53641 -410.53641 276.25548 -99.861889 453.64195 474.98638 -410.53641 0 21917 -410.53747 -410.53747 29.781736 30.978851 13.614492 44.751866 -410.53747 0 Loop time of 0.024708 on 1 procs for 9 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.536412186 -410.537474021 -410.537474021 Force two-norm initial, final = 0.586889 0.100902 Force max component initial, final = 0.406534 0.0383026 Final line search alpha, max atom move = 1.12248e-06 4.29939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01831 | 0.01831 | 0.01831 | 0.0 | 74.10 Neigh | 0.0037856 | 0.0037856 | 0.0037856 | 0.0 | 15.32 Comm | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001748 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 21917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21917 -410.5091 -410.5091 362.08121 70.255516 373.46599 642.52213 -410.5091 0 21925 -410.51043 -410.51043 109.78241 41.243138 122.92522 165.17886 -410.51043 0 Loop time of 0.0256102 on 1 procs for 8 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.50910307 -410.510434851 -410.510434851 Force two-norm initial, final = 0.654433 0.204134 Force max component initial, final = 0.550025 0.141398 Final line search alpha, max atom move = 2.69785e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018353 | 0.018353 | 0.018353 | 0.0 | 71.66 Neigh | 0.0045347 | 0.0045347 | 0.0045347 | 0.0 | 17.71 Comm | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.001778 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 21925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21925 -410.47969 -410.47969 525.57196 163.72465 482.3068 930.68441 -410.47969 0 21946 -410.48257 -410.48257 46.89491 48.990829 46.881856 44.812045 -410.48257 0 Loop time of 0.0475912 on 1 procs for 21 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.47968782 -410.482568496 -410.482568496 Force two-norm initial, final = 0.921165 0.0900294 Force max component initial, final = 0.796857 0.0419662 Final line search alpha, max atom move = 1.21849e-06 5.11354e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032992 | 0.032992 | 0.032992 | 0.0 | 69.32 Neigh | 0.0091395 | 0.0091395 | 0.0091395 | 0.0 | 19.20 Comm | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003626 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 21946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21946 -410.45245 -410.45245 475.5926 181.72754 375.17604 869.87421 -410.45245 0 21958 -410.45514 -410.45514 191.40489 247.61881 353.37924 -26.783367 -410.45514 0 Loop time of 0.0330279 on 1 procs for 12 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.452446184 -410.455139767 -410.455139767 Force two-norm initial, final = 0.848091 0.377957 Force max component initial, final = 0.74506 0.302783 Final line search alpha, max atom move = 5.90476e-08 1.78786e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022552 | 0.022552 | 0.022552 | 0.0 | 68.28 Neigh | 0.0069635 | 0.0069635 | 0.0069635 | 0.0 | 21.08 Comm | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.00224 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21958 -410.42803 -410.42803 585.77619 359.93871 631.97862 765.41123 -410.42803 0 21971 -410.43125 -410.43125 108.96408 98.079661 82.024892 146.7877 -410.43125 0 Loop time of 0.03034 on 1 procs for 13 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428032681 -410.431250747 -410.431250747 Force two-norm initial, final = 0.931875 0.182754 Force max component initial, final = 0.655733 0.125773 Final line search alpha, max atom move = 3.03301e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021691 | 0.021691 | 0.021691 | 0.0 | 71.49 Neigh | 0.0054197 | 0.0054197 | 0.0054197 | 0.0 | 17.86 Comm | 0.001111 | 0.001111 | 0.001111 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.002096 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 21971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21971 -410.41041 -410.41041 431.2325 181.44213 291.52769 820.72769 -410.41041 0 21989 -410.41414 -410.41414 140.73479 40.114065 234.96741 147.1229 -410.41414 0 Loop time of 0.032105 on 1 procs for 18 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.410408867 -410.414137228 -410.414137228 Force two-norm initial, final = 0.783401 0.255292 Force max component initial, final = 0.703381 0.201453 Final line search alpha, max atom move = 1.89359e-07 3.8147e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02624 | 0.02624 | 0.02624 | 0.0 | 81.73 Neigh | 0.002183 | 0.002183 | 0.002183 | 0.0 | 6.80 Comm | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002639 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21989 -410.40261 -410.40261 366.00756 102.35319 363.59312 632.07636 -410.40261 0 21993 -410.40267 -410.40267 94.840853 121.82109 105.75164 56.949827 -410.40267 0 Loop time of 0.0248721 on 1 procs for 4 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.402606838 -410.402674182 -410.402674182 Force two-norm initial, final = 0.64131 0.184461 Force max component initial, final = 0.541834 0.104465 Final line search alpha, max atom move = 1.92454e-07 2.01047e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019409 | 0.019409 | 0.019409 | 0.0 | 78.03 Neigh | 0.0026398 | 0.0026398 | 0.0026398 | 0.0 | 10.61 Comm | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001987 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 21993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21993 -410.40017 -410.40017 220.88215 160.9193 156.52533 345.20182 -410.40017 0 21995 -410.40017 -410.40017 110.86881 61.787266 57.140345 213.67881 -410.40017 0 Loop time of 0.0254099 on 1 procs for 2 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.40016721 -410.400167403 -410.400167403 Force two-norm initial, final = 0.381255 0.243858 Force max component initial, final = 0.295976 0.183215 Final line search alpha, max atom move = 2.08208e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020264 | 0.020264 | 0.020264 | 0.0 | 79.75 Neigh | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 7.34 Comm | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002406 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 21995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21995 -410.40757 -410.40757 134.45132 83.375962 27.587125 292.39087 -410.40757 0 21996 -410.40757 -410.40757 134.45132 83.375962 27.587125 292.39087 -410.40757 0 Loop time of 0.0190961 on 1 procs for 1 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.407569777 -410.407569777 -410.407569777 Force two-norm initial, final = 0.29821 0.29821 Force max component initial, final = 0.250716 0.250716 Final line search alpha, max atom move = 7.6076e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015451 | 0.015451 | 0.015451 | 0.0 | 80.91 Neigh | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 6.24 Comm | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001764 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 21996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21996 -410.4233 -410.4233 51.926366 73.656633 -79.417738 161.5402 -410.4233 0 22000 -410.42355 -410.42355 -211.939 -359.18336 -476.26649 199.63285 -410.42355 0 22021 -410.42539 -410.42539 45.040154 50.497948 38.721122 45.901392 -410.42539 0 Loop time of 0.061024 on 1 procs for 25 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.423300725 -410.425389395 -410.425389395 Force two-norm initial, final = 0.211694 0.0873069 Force max component initial, final = 0.138516 0.0432982 Final line search alpha, max atom move = 1.09595e-06 4.74527e-08 Iterations, force evaluations = 25 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042615 | 0.042615 | 0.042615 | 0.0 | 69.83 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 18.24 Comm | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 3.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.004851 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 22021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22021 -410.44539 -410.44539 -138.86884 -12.196018 -132.23405 -272.17644 -410.44539 0 22024 -410.44545 -410.44545 22.173516 23.474679 12.571103 30.474767 -410.44545 0 Loop time of 0.0269082 on 1 procs for 3 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445393069 -410.445453087 -410.445453087 Force two-norm initial, final = 0.285847 0.122781 Force max component initial, final = 0.233383 0.0361836 Final line search alpha, max atom move = 7.29902e-07 2.64105e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021483 | 0.021483 | 0.021483 | 0.0 | 79.84 Neigh | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 7.16 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002596 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 22024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22024 -410.46649 -410.46649 -226.70026 -76.500774 -206.98924 -396.61076 -410.46649 0 22031 -410.46907 -410.46907 111.93484 96.661609 285.26816 -46.125265 -410.46907 0 Loop time of 0.030045 on 1 procs for 7 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.466487829 -410.469068885 -410.469068885 Force two-norm initial, final = 0.46038 0.271812 Force max component initial, final = 0.340041 0.244562 Final line search alpha, max atom move = 1.50323e-07 3.67634e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021934 | 0.021934 | 0.021934 | 0.0 | 73.00 Neigh | 0.0045502 | 0.0045502 | 0.0045502 | 0.0 | 15.14 Comm | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.00243 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 22031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22031 -410.49166 -410.49166 -174.14883 -17.87191 21.571751 -526.14634 -410.49166 0 22033 -410.49178 -410.49178 142.02656 189.128 209.43881 27.512867 -410.49178 0 Loop time of 0.021457 on 1 procs for 2 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.491664271 -410.491778055 -410.491778055 Force two-norm initial, final = 0.481579 0.294385 Force max component initial, final = 0.450985 0.179476 Final line search alpha, max atom move = 1.03127e-07 1.85089e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017729 | 0.017729 | 0.017729 | 0.0 | 82.63 Neigh | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 4.66 Comm | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.002056 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22033 -410.51234 -410.51234 -133.76213 84.381695 -62.573376 -423.0947 -410.51234 0 22051 -410.51764 -410.51764 42.185097 18.940405 23.547241 84.067645 -410.51764 0 Loop time of 0.0475421 on 1 procs for 18 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.512340047 -410.51763824 -410.51763824 Force two-norm initial, final = 0.474224 0.0935264 Force max component initial, final = 0.36257 0.0720464 Final line search alpha, max atom move = 9.52544e-07 6.86274e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03446 | 0.03446 | 0.03446 | 0.0 | 72.48 Neigh | 0.007426 | 0.007426 | 0.007426 | 0.0 | 15.62 Comm | 0.001709 | 0.001709 | 0.001709 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003902 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22051 -410.53899 -410.53899 -193.0857 -18.594564 -263.33381 -297.32874 -410.53899 0 22061 -410.53976 -410.53976 76.858796 136.93866 91.871369 1.7663623 -410.53976 0 Loop time of 0.029695 on 1 procs for 10 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.538986588 -410.539762103 -410.539762103 Force two-norm initial, final = 0.361502 0.153716 Force max component initial, final = 0.25476 0.117308 Final line search alpha, max atom move = 4.5012e-07 5.28028e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021326 | 0.021326 | 0.021326 | 0.0 | 71.82 Neigh | 0.0049899 | 0.0049899 | 0.0049899 | 0.0 | 16.80 Comm | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.002259 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22061 -410.5554 -410.5554 -42.307059 249.70607 -164.46157 -212.16568 -410.5554 0 22063 -410.55548 -410.55548 87.23838 101.48199 49.094598 111.13855 -410.55548 0 Loop time of 0.020267 on 1 procs for 2 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.555403263 -410.5554756 -410.5554756 Force two-norm initial, final = 0.326484 0.161851 Force max component initial, final = 0.213913 0.0952139 Final line search alpha, max atom move = 2.86855e-07 2.73126e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017095 | 0.017095 | 0.017095 | 0.0 | 84.35 Neigh | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 3.60 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001815 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22063 -410.55943 -410.55943 131.05335 402.67756 -147.41721 137.8997 -410.55943 0 22066 -410.55948 -410.55948 93.732424 143.09679 44.992625 93.107857 -410.55948 0 Loop time of 0.0194201 on 1 procs for 3 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.559431317 -410.559483196 -410.559483196 Force two-norm initial, final = 0.394499 0.172003 Force max component initial, final = 0.344925 0.122552 Final line search alpha, max atom move = 2.38265e-07 2.91999e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017037 | 0.017037 | 0.017037 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.13 Other | | 0.00178 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 22066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22066 -410.54595 -410.54595 299.61595 594.04963 -84.539437 389.33765 -410.54595 0 22067 -410.54595 -410.54595 299.61595 594.04963 -84.539437 389.33765 -410.54595 0 Loop time of 0.021209 on 1 procs for 1 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.545948032 -410.545948032 -410.545948032 Force two-norm initial, final = 0.616707 0.616707 Force max component initial, final = 0.508863 0.508863 Final line search alpha, max atom move = 1.87413e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01854 | 0.01854 | 0.01854 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.002032 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 22067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22067 -410.51002 -410.51002 627.90686 1086.5102 -157.57088 954.78127 -410.51002 0 22080 -410.51197 -410.51197 46.200078 84.448996 24.746468 29.40477 -410.51197 0 Loop time of 0.036927 on 1 procs for 13 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.510024423 -410.511965606 -410.511965606 Force two-norm initial, final = 1.26442 0.0890145 Force max component initial, final = 0.930705 0.0723314 Final line search alpha, max atom move = 1.07236e-06 7.75652e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026267 | 0.026267 | 0.026267 | 0.0 | 71.13 Neigh | 0.0063591 | 0.0063591 | 0.0063591 | 0.0 | 17.22 Comm | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002936 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 22080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22080 -410.45506 -410.45506 432.537 487.88224 -3.3069252 813.03568 -410.45506 0 22100 -410.45839 -410.45839 -116.99231 -16.59638 -354.60234 20.221782 -410.45839 0 22110 -410.45856 -410.45856 -1.0466806 -1.8690508 -11.270489 9.9994982 -410.45856 0 Loop time of 0.0575719 on 1 procs for 30 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455058855 -410.458563345 -410.458563345 Force two-norm initial, final = 0.847823 0.034673 Force max component initial, final = 0.696733 0.00966253 Final line search alpha, max atom move = 7.62939e-06 7.37192e-08 Iterations, force evaluations = 30 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03954 | 0.03954 | 0.03954 | 0.0 | 68.68 Neigh | 0.011504 | 0.011504 | 0.011504 | 0.0 | 19.98 Comm | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 3.77 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.004293 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 22110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22110 -410.38454 -410.38454 393.40067 235.23119 -8.4897724 953.4606 -410.38454 0 22131 -410.38831 -410.38831 161.62617 167.17096 166.2167 151.49086 -410.38831 0 Loop time of 0.044667 on 1 procs for 21 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.384536173 -410.388309985 -410.388309985 Force two-norm initial, final = 0.886361 0.246309 Force max component initial, final = 0.817316 0.143333 Final line search alpha, max atom move = 1.86617e-07 2.67484e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030883 | 0.030883 | 0.030883 | 0.0 | 69.14 Neigh | 0.0086737 | 0.0086737 | 0.0086737 | 0.0 | 19.42 Comm | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.003397 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 22131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22131 -410.29974 -410.29974 539.10986 214.6935 187.8276 1214.8085 -410.29974 0 22155 -410.30713 -410.30713 108.8748 74.639567 137.69549 114.28935 -410.30713 0 Loop time of 0.0398531 on 1 procs for 24 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 = -410.299740923 -410.307128297 -410.307128297 Force two-norm initial, final = 1.12357 0.185983 Force max component initial, final = 1.04153 0.118096 Final line search alpha, max atom move = 2.12784e-07 2.5129e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027413 | 0.027413 | 0.027413 | 0.0 | 68.78 Neigh | 0.0080092 | 0.0080092 | 0.0080092 | 0.0 | 20.10 Comm | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002831 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 22155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22155 -410.21142 -410.21142 464.85254 -37.267179 184.67902 1247.1458 -410.21142 0 22171 -410.21846 -410.21846 60.111425 67.0014 73.290461 40.042413 -410.21846 0 Loop time of 0.035012 on 1 procs for 16 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.211417895 -410.218459649 -410.218459649 Force two-norm initial, final = 1.14611 0.149269 Force max component initial, final = 1.0696 0.062875 Final line search alpha, max atom move = 3.03355e-07 1.90735e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025675 | 0.025675 | 0.025675 | 0.0 | 73.33 Neigh | 0.0052352 | 0.0052352 | 0.0052352 | 0.0 | 14.95 Comm | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002799 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 22171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22171 -410.11979 -410.11979 402.7407 -142.65826 139.04769 1211.8327 -410.11979 0 22198 -410.13264 -410.13264 178.76535 298.63052 63.708752 173.95679 -410.13264 0 Loop time of 0.0619571 on 1 procs for 27 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.119786189 -410.132640864 -410.132640864 Force two-norm initial, final = 1.13271 0.314472 Force max component initial, final = 1.03966 0.256378 Final line search alpha, max atom move = 6.28532e-08 1.61142e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043195 | 0.043195 | 0.043195 | 0.0 | 69.72 Neigh | 0.011309 | 0.011309 | 0.011309 | 0.0 | 18.25 Comm | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.005026 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 22198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22198 -410.04407 -410.04407 531.11732 120.21979 140.67445 1332.4577 -410.04407 0 22200 -410.04455 -410.04455 -65.833823 18.225679 24.048168 -239.77532 -410.04455 0 22223 -410.053 -410.053 45.212565 19.140204 34.185017 82.312472 -410.053 0 Loop time of 0.045203 on 1 procs for 25 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.044072837 -410.053001232 -410.053001232 Force two-norm initial, final = 1.20018 0.101041 Force max component initial, final = 1.14342 0.0706265 Final line search alpha, max atom move = 9.23949e-07 6.52553e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02909 | 0.02909 | 0.02909 | 0.0 | 64.35 Neigh | 0.011223 | 0.011223 | 0.011223 | 0.0 | 24.83 Comm | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 4.04 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.003011 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 28 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 : 22223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22223 -410.06675 -410.06675 -1.8677734 -6.801317 70.903672 -69.705675 -410.06675 0 22278 -410.07007 -410.07007 30.511186 -34.856629 15.590418 110.79977 -410.07007 0 Loop time of 0.0853062 on 1 procs for 55 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.066753276 -410.070072878 -410.070072878 Force two-norm initial, final = 0.115112 0.102319 Force max component initial, final = 0.060872 0.0951306 Final line search alpha, max atom move = 1.24734e-06 1.1866e-07 Iterations, force evaluations = 55 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058943 | 0.058943 | 0.058943 | 0.0 | 69.10 Neigh | 0.016995 | 0.016995 | 0.016995 | 0.0 | 19.92 Comm | 0.0032089 | 0.0032089 | 0.0032089 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.08 Other | | 0.006092 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22278 -409.99601 -409.99601 388.96634 -105.52912 84.411676 1188.0165 -409.99601 0 22299 -410.0004 -410.0004 54.801111 73.198241 -7.483651 98.688744 -410.0004 0 Loop time of 0.0480652 on 1 procs for 21 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 = -409.996007193 -410.000403534 -410.000403534 Force two-norm initial, final = 1.06369 0.120125 Force max component initial, final = 1.01989 0.084704 Final line search alpha, max atom move = 4.38762e-07 3.71649e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031864 | 0.031864 | 0.031864 | 0.0 | 66.29 Neigh | 0.010726 | 0.010726 | 0.010726 | 0.0 | 22.32 Comm | 0.0019 | 0.0019 | 0.0019 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003541 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22299 -409.94002 -409.94002 399.96834 71.452669 47.833369 1080.619 -409.94002 0 22300 -409.94011 -409.94011 -352.97881 -452.73396 -461.93535 -144.2671 -409.94011 0 22312 -409.94482 -409.94482 273.1715 228.94353 225.85584 364.71514 -409.94482 0 Loop time of 0.036535 on 1 procs for 13 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.940016608 -409.944820843 -409.944820843 Force two-norm initial, final = 0.973842 0.428727 Force max component initial, final = 0.92799 0.313136 Final line search alpha, max atom move = 4.66969e-08 1.46225e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02249 | 0.02249 | 0.02249 | 0.0 | 61.56 Neigh | 0.010111 | 0.010111 | 0.010111 | 0.0 | 27.68 Comm | 0.001534 | 0.001534 | 0.001534 | 0.0 | 4.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002354 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 24 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 : 22312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22312 -409.89963 -409.89963 547.04437 212.34475 258.51977 1170.2686 -409.89963 0 22396 -409.91037 -409.91037 -25.729189 -11.706721 -10.786172 -54.694674 -409.91037 0 Loop time of 0.121623 on 1 procs for 84 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.899626548 -409.910371552 -409.910371552 Force two-norm initial, final = 1.07799 0.0529642 Force max component initial, final = 1.00515 0.0469782 Final line search alpha, max atom move = 3.1471e-06 1.47845e-07 Iterations, force evaluations = 84 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077633 | 0.077633 | 0.077633 | 0.0 | 63.83 Neigh | 0.030984 | 0.030984 | 0.030984 | 0.0 | 25.48 Comm | 0.0047886 | 0.0047886 | 0.0047886 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.08 Other | | 0.008125 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 73 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 : 22396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22396 -409.88193 -409.88193 137.7554 -84.319992 -0.35928201 497.94546 -409.88193 0 22400 -409.88198 -409.88198 -288.921 -368.26063 -375.34132 -123.16103 -409.88198 0 22404 -409.88257 -409.88257 103.04273 202.33753 191.25563 -84.464981 -409.88257 0 Loop time of 0.0344841 on 1 procs for 8 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.881926983 -409.882565648 -409.882565648 Force two-norm initial, final = 0.451727 0.254912 Force max component initial, final = 0.427913 0.173922 Final line search alpha, max atom move = 1.09667e-07 1.90735e-08 Iterations, force evaluations = 8 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025726 | 0.025726 | 0.025726 | 0.0 | 74.60 Neigh | 0.0046988 | 0.0046988 | 0.0046988 | 0.0 | 13.63 Comm | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 3.55 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002781 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 22404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22404 -409.86305 -409.86305 188.49315 93.587848 186.88102 285.01058 -409.86305 0 22405 -409.86305 -409.86305 188.49315 93.587848 186.88102 285.01058 -409.86305 0 Loop time of 0.0242269 on 1 procs for 1 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.863045483 -409.863045483 -409.863045483 Force two-norm initial, final = 0.327712 0.327712 Force max component initial, final = 0.244938 0.244938 Final line search alpha, max atom move = 7.78707e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019988 | 0.019988 | 0.019988 | 0.0 | 82.50 Neigh | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 4.84 Comm | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002286 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 22405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22405 -409.85085 -409.85085 223.46708 -7.3790137 175.32262 502.45763 -409.85085 0 22408 -409.85091 -409.85091 99.732433 146.55064 131.15595 21.490702 -409.85091 0 Loop time of 0.0218389 on 1 procs for 3 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.850854938 -409.850905106 -409.850905106 Force two-norm initial, final = 0.48818 0.237736 Force max component initial, final = 0.431812 0.125979 Final line search alpha, max atom move = 1.85311e-07 2.33452e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01737 | 0.01737 | 0.01737 | 0.0 | 79.53 Neigh | 0.001811 | 0.001811 | 0.001811 | 0.0 | 8.29 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001931 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 22408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22408 -409.84554 -409.84554 107.59703 93.339393 118.8953 110.55639 -409.84554 0 22409 -409.84554 -409.84554 107.59703 93.339393 118.8953 110.55639 -409.84554 0 Loop time of 0.0167558 on 1 procs for 1 steps with 116 atoms 119.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845538595 -409.845538595 -409.845538595 Force two-norm initial, final = 0.245977 0.245977 Force max component initial, final = 0.102188 0.102188 Final line search alpha, max atom move = 1.86651e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01402 | 0.01402 | 0.01402 | 0.0 | 83.68 Neigh | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 4.71 Comm | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001403 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 22409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22409 -409.84655 -409.84655 105.80077 112.14979 111.36386 93.888668 -409.84655 0 22410 -409.84655 -409.84655 105.80077 112.14979 111.36386 93.888668 -409.84655 0 Loop time of 0.0159199 on 1 procs for 1 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 = -409.84655475 -409.84655475 -409.84655475 Force two-norm initial, final = 0.241906 0.241906 Force max component initial, final = 0.0963904 0.0963904 Final line search alpha, max atom move = 1.97877e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013472 | 0.013472 | 0.013472 | 0.0 | 84.62 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 4.71 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001222 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 22410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22410 -409.85388 -409.85388 91.452698 198.21411 107.86083 -31.716841 -409.85388 0 22411 -409.85388 -409.85388 91.452698 198.21411 107.86083 -31.716841 -409.85388 0 Loop time of 0.015614 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.853877626 -409.853877626 -409.853877626 Force two-norm initial, final = 0.250752 0.250752 Force max component initial, final = 0.170361 0.170361 Final line search alpha, max atom move = 1.11959e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013827 | 0.013827 | 0.013827 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001346 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22411 -409.86775 -409.86775 47.666672 321.41281 103.13299 -281.54579 -409.86775 0 22430 -409.86885 -409.86885 173.04308 268.26254 96.972459 153.89424 -409.86885 0 Loop time of 0.045639 on 1 procs for 19 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.867751111 -409.86884793 -409.86884793 Force two-norm initial, final = 0.391532 0.280244 Force max component initial, final = 0.276248 0.230522 Final line search alpha, max atom move = 8.27404e-08 1.90735e-08 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032862 | 0.032862 | 0.032862 | 0.0 | 72.00 Neigh | 0.0077255 | 0.0077255 | 0.0077255 | 0.0 | 16.93 Comm | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.08 Other | | 0.003355 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22430 -409.88864 -409.88864 82.816702 386.49223 85.436604 -223.47872 -409.88864 0 22440 -409.88904 -409.88904 41.008903 51.82237 -29.944887 101.14923 -409.88904 0 Loop time of 0.030627 on 1 procs for 10 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.888636841 -409.889044499 -409.889044499 Force two-norm initial, final = 0.401667 0.106015 Force max component initial, final = 0.332159 0.0869493 Final line search alpha, max atom move = 8.77453e-07 7.62939e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02186 | 0.02186 | 0.02186 | 0.0 | 71.38 Neigh | 0.0054348 | 0.0054348 | 0.0054348 | 0.0 | 17.74 Comm | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.002207 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 22440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22440 -409.91648 -409.91648 -126.0444 120.56379 -56.116007 -442.58097 -409.91648 0 22450 -409.91766 -409.91766 35.310799 42.206601 26.014344 37.711451 -409.91766 0 Loop time of 0.0315449 on 1 procs for 10 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.916476134 -409.917664846 -409.917664846 Force two-norm initial, final = 0.422438 0.0809596 Force max component initial, final = 0.380366 0.0362638 Final line search alpha, max atom move = 1.05193e-06 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022613 | 0.022613 | 0.022613 | 0.0 | 71.68 Neigh | 0.0055106 | 0.0055106 | 0.0055106 | 0.0 | 17.47 Comm | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002247 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22450 -409.95458 -409.95458 -219.87973 42.371525 -19.657321 -682.35338 -409.95458 0 22468 -409.9578 -409.9578 138.61756 159.4477 102.96808 153.4369 -409.9578 0 Loop time of 0.042064 on 1 procs for 18 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.95458121 -409.957796798 -409.957796798 Force two-norm initial, final = 0.614614 0.21303 Force max component initial, final = 0.586335 0.136959 Final line search alpha, max atom move = 1.87486e-07 2.56779e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030238 | 0.030238 | 0.030238 | 0.0 | 71.89 Neigh | 0.0071859 | 0.0071859 | 0.0071859 | 0.0 | 17.08 Comm | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.003109 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22468 -410.00634 -410.00634 -186.12087 129.48577 37.315636 -725.16402 -410.00634 0 22476 -410.0094 -410.0094 24.721591 48.844328 -46.845842 72.166287 -410.0094 0 Loop time of 0.025923 on 1 procs for 8 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.006341714 -410.009397821 -410.009397821 Force two-norm initial, final = 0.673531 0.13853 Force max component initial, final = 0.622907 0.062002 Final line search alpha, max atom move = 6.15033e-07 3.81333e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019012 | 0.019012 | 0.019012 | 0.0 | 73.34 Neigh | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 16.04 Comm | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001827 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22476 -410.06767 -410.06767 -319.30919 63.844537 -128.34011 -893.43199 -410.06767 0 22500 -410.07725 -410.07725 98.897188 149.09726 33.303958 114.29035 -410.07725 0 22533 -410.07908 -410.07908 72.492066 167.64039 85.877106 -36.041298 -410.07908 0 Loop time of 0.0860341 on 1 procs for 57 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.067668244 -410.079078592 -410.079078592 Force two-norm initial, final = 0.821965 0.179603 Force max component initial, final = 0.767264 0.14388 Final line search alpha, max atom move = 2.6513e-07 3.8147e-08 Iterations, force evaluations = 57 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057031 | 0.057031 | 0.057031 | 0.0 | 66.29 Neigh | 0.019863 | 0.019863 | 0.019863 | 0.0 | 23.09 Comm | 0.0033338 | 0.0033338 | 0.0033338 | 0.0 | 3.87 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.08 Other | | 0.005723 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22533 -410.15013 -410.15013 -269.11879 283.11417 -1.0625904 -1089.408 -410.15013 0 22541 -410.15411 -410.15411 54.918911 156.20821 -31.312254 39.86078 -410.15411 0 Loop time of 0.030118 on 1 procs for 8 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.150129851 -410.154113655 -410.154113655 Force two-norm initial, final = 0.99886 0.175179 Force max component initial, final = 0.935121 0.134011 Final line search alpha, max atom move = 2.98675e-07 4.00256e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023429 | 0.023429 | 0.023429 | 0.0 | 77.79 Neigh | 0.0031798 | 0.0031798 | 0.0031798 | 0.0 | 10.56 Comm | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002516 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22541 -410.22523 -410.22523 -280.1812 266.92487 -107.34387 -1000.1246 -410.22523 0 22554 -410.23321 -410.23321 56.415397 107.46353 80.581736 -18.799079 -410.23321 0 Loop time of 0.033231 on 1 procs for 13 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.225225913 -410.233212104 -410.233212104 Force two-norm initial, final = 0.938213 0.175361 Force max component initial, final = 0.858211 0.0921529 Final line search alpha, max atom move = 2.37131e-07 2.18523e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026595 | 0.026595 | 0.026595 | 0.0 | 80.03 Neigh | 0.0030141 | 0.0030141 | 0.0030141 | 0.0 | 9.07 Comm | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002553 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22554 -410.30059 -410.30059 -301.07993 116.01561 20.703088 -1039.9585 -410.30059 0 22591 -410.31735 -410.31735 133.85294 215.72663 3.869986 181.96221 -410.31735 0 Loop time of 0.0655098 on 1 procs for 37 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.300593777 -410.31735405 -410.31735405 Force two-norm initial, final = 0.969673 0.259106 Force max component initial, final = 0.89209 0.184917 Final line search alpha, max atom move = 1.03146e-07 1.90735e-08 Iterations, force evaluations = 37 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043996 | 0.043996 | 0.043996 | 0.0 | 67.16 Neigh | 0.014346 | 0.014346 | 0.014346 | 0.0 | 21.90 Comm | 0.002521 | 0.002521 | 0.002521 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.004591 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 35 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 : 22591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22591 -410.385 -410.385 -274.40785 68.789268 -22.662542 -869.35028 -410.385 0 22600 -410.38955 -410.38955 602.00328 181.68982 937.56072 686.75929 -410.38955 0 22609 -410.39145 -410.39145 176.2849 243.57512 26.993055 258.28653 -410.39145 0 Loop time of 0.0481842 on 1 procs for 18 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.385000062 -410.391445561 -410.391445561 Force two-norm initial, final = 0.807221 0.315755 Force max component initial, final = 0.745369 0.221499 Final line search alpha, max atom move = 7.24556e-08 1.60488e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03291 | 0.03291 | 0.03291 | 0.0 | 68.30 Neigh | 0.0097072 | 0.0097072 | 0.0097072 | 0.0 | 20.15 Comm | 0.0018058 | 0.0018058 | 0.0018058 | 0.0 | 3.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.003709 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22609 -410.44771 -410.44771 -249.8611 -74.83076 28.116616 -702.86917 -410.44771 0 22649 -410.46131 -410.46131 100.78205 127.16286 21.264741 153.91854 -410.46131 0 Loop time of 0.0751579 on 1 procs for 40 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.447711902 -410.461310612 -410.461310612 Force two-norm initial, final = 0.659261 0.197714 Force max component initial, final = 0.602389 0.131944 Final line search alpha, max atom move = 2.89116e-07 3.8147e-08 Iterations, force evaluations = 40 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048034 | 0.048034 | 0.048034 | 0.0 | 63.91 Neigh | 0.018874 | 0.018874 | 0.018874 | 0.0 | 25.11 Comm | 0.0029469 | 0.0029469 | 0.0029469 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.07 Other | | 0.005251 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 22649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22649 -410.50621 -410.50621 -318.28019 -327.12637 70.634567 -698.34878 -410.50621 0 22657 -410.50906 -410.50906 39.073848 143.5885 -28.203499 1.8365423 -410.50906 0 Loop time of 0.029722 on 1 procs for 8 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506214505 -410.509056438 -410.509056438 Force two-norm initial, final = 0.711667 0.160311 Force max component initial, final = 0.598292 0.123004 Final line search alpha, max atom move = 3.10127e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023379 | 0.023379 | 0.023379 | 0.0 | 78.66 Neigh | 0.0029793 | 0.0029793 | 0.0029793 | 0.0 | 10.02 Comm | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.002388 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22657 -410.53367 -410.53367 -288.71844 -349.80666 77.65998 -594.00863 -410.53367 0 22675 -410.53908 -410.53908 119.88633 97.090236 39.578087 222.99068 -410.53908 0 Loop time of 0.0416939 on 1 procs for 18 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533665477 -410.539080117 -410.539080117 Force two-norm initial, final = 0.627107 0.253121 Force max component initial, final = 0.50876 0.191009 Final line search alpha, max atom move = 1.04344e-07 1.99307e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031512 | 0.031512 | 0.031512 | 0.0 | 75.58 Neigh | 0.0053663 | 0.0053663 | 0.0053663 | 0.0 | 12.87 Comm | 0.001411 | 0.001411 | 0.001411 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.003373 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 22675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22675 -410.54507 -410.54507 -70.383275 -361.08017 228.68456 -78.754219 -410.54507 0 22700 -410.54871 -410.54871 -62.37199 30.891408 102.27166 -320.27904 -410.54871 0 22723 -410.55076 -410.55076 65.18765 -0.59933033 13.707412 182.45487 -410.55076 0 Loop time of 0.0798049 on 1 procs for 48 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 = -410.545070358 -410.550760676 -410.550760676 Force two-norm initial, final = 0.39124 0.170823 Force max component initial, final = 0.309154 0.156224 Final line search alpha, max atom move = 2.44182e-07 3.8147e-08 Iterations, force evaluations = 48 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062077 | 0.062077 | 0.062077 | 0.0 | 77.79 Neigh | 0.0082438 | 0.0082438 | 0.0082438 | 0.0 | 10.33 Comm | 0.0026805 | 0.0026805 | 0.0026805 | 0.0 | 3.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.09 Other | | 0.006715 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 22723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22723 -410.53743 -410.53743 56.544922 -321.33523 263.36511 227.60489 -410.53743 0 22744 -410.54187 -410.54187 46.451829 69.037539 56.36018 13.957767 -410.54187 0 Loop time of 0.049103 on 1 procs for 21 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.537425632 -410.541866993 -410.541866993 Force two-norm initial, final = 0.411249 0.115296 Force max component initial, final = 0.275088 0.0591186 Final line search alpha, max atom move = 8.29698e-07 4.90506e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035059 | 0.035059 | 0.035059 | 0.0 | 71.40 Neigh | 0.008513 | 0.008513 | 0.008513 | 0.0 | 17.34 Comm | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003718 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 22744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22744 -410.51456 -410.51456 216.2574 -85.09636 352.75813 381.11042 -410.51456 0 22758 -410.51553 -410.51553 22.42064 5.1162648 96.391646 -34.245989 -410.51553 0 Loop time of 0.0382919 on 1 procs for 14 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.514559075 -410.515527236 -410.515527236 Force two-norm initial, final = 0.46597 0.11363 Force max component initial, final = 0.326255 0.0825202 Final line search alpha, max atom move = 4.80018e-07 3.96111e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028042 | 0.028042 | 0.028042 | 0.0 | 73.23 Neigh | 0.0057554 | 0.0057554 | 0.0057554 | 0.0 | 15.03 Comm | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.003095 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 22758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22758 -410.48105 -410.48105 333.2777 3.1596122 413.97751 582.69599 -410.48105 0 22774 -410.4829 -410.4829 37.856785 38.430904 -1.6715892 76.81104 -410.4829 0 Loop time of 0.0317259 on 1 procs for 16 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.481047194 -410.482899163 -410.482899163 Force two-norm initial, final = 0.640289 0.0986847 Force max component initial, final = 0.498899 0.0657658 Final line search alpha, max atom move = 6.32323e-07 4.15852e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023762 | 0.023762 | 0.023762 | 0.0 | 74.90 Neigh | 0.0044725 | 0.0044725 | 0.0044725 | 0.0 | 14.10 Comm | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.00235 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22774 -410.4468 -410.4468 427.87496 121.09604 312.44048 850.08836 -410.4468 0 22787 -410.4498 -410.4498 10.672699 33.961461 71.243432 -73.186795 -410.4498 0 Loop time of 0.0379038 on 1 procs for 13 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446798032 -410.449797645 -410.449797645 Force two-norm initial, final = 0.815124 0.123912 Force max component initial, final = 0.728004 0.0626686 Final line search alpha, max atom move = 5.55267e-07 3.47978e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02591 | 0.02591 | 0.02591 | 0.0 | 68.36 Neigh | 0.0077331 | 0.0077331 | 0.0077331 | 0.0 | 20.40 Comm | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.002793 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 22787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22787 -410.41586 -410.41586 418.85639 140.78442 360.45076 755.33399 -410.41586 0 22800 -410.4197 -410.4197 -27.394735 -76.385438 36.95882 -42.757586 -410.4197 0 22802 -410.41971 -410.41971 129.79691 110.2321 142.14374 137.01489 -410.41971 0 Loop time of 0.0382822 on 1 procs for 15 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.415857686 -410.419712627 -410.419712627 Force two-norm initial, final = 0.769135 0.209978 Force max component initial, final = 0.647069 0.121799 Final line search alpha, max atom move = 1.43816e-07 1.75167e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027519 | 0.027519 | 0.027519 | 0.0 | 71.88 Neigh | 0.0063021 | 0.0063021 | 0.0063021 | 0.0 | 16.46 Comm | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 3.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.10 Other | | 0.00299 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22802 -410.39076 -410.39076 509.56166 211.27226 389.17452 928.23821 -410.39076 0 22816 -410.39496 -410.39496 56.154969 42.614636 45.581535 80.268737 -410.39496 0 Loop time of 0.0350268 on 1 procs for 14 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.390760139 -410.394964808 -410.394964808 Force two-norm initial, final = 0.908896 0.12744 Force max component initial, final = 0.795378 0.0687779 Final line search alpha, max atom move = 6.92356e-07 4.76188e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023829 | 0.023829 | 0.023829 | 0.0 | 68.03 Neigh | 0.0073125 | 0.0073125 | 0.0073125 | 0.0 | 20.88 Comm | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002499 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22816 -410.37348 -410.37348 367.5596 124.14059 232.30026 746.23796 -410.37348 0 22829 -410.37672 -410.37672 82.836106 166.04144 -5.5418932 88.008774 -410.37672 0 Loop time of 0.0395241 on 1 procs for 13 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.373477177 -410.376724904 -410.376724904 Force two-norm initial, final = 0.707211 0.184671 Force max component initial, final = 0.639655 0.142374 Final line search alpha, max atom move = 2.67935e-07 3.8147e-08 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032022 | 0.032022 | 0.032022 | 0.0 | 81.02 Neigh | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 5.93 Comm | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.003798 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22829 -410.36443 -410.36443 304.31207 226.96396 111.43902 574.53322 -410.36443 0 22853 -410.36867 -410.36867 3.7857663 -111.4632 171.06317 -48.242672 -410.36867 0 Loop time of 0.0566909 on 1 procs for 24 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 = -410.364432233 -410.368672266 -410.368672266 Force two-norm initial, final = 0.559967 0.188613 Force max component initial, final = 0.492586 0.146737 Final line search alpha, max atom move = 2.59968e-07 3.8147e-08 Iterations, force evaluations = 24 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040885 | 0.040885 | 0.040885 | 0.0 | 72.12 Neigh | 0.0091467 | 0.0091467 | 0.0091467 | 0.0 | 16.13 Comm | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.09 Other | | 0.004558 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22853 -410.36705 -410.36705 117.94225 -69.865038 214.27711 209.41467 -410.36705 0 22854 -410.36705 -410.36705 117.94225 -69.865038 214.27711 209.41467 -410.36705 0 Loop time of 0.015924 on 1 procs for 1 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 = -410.367046532 -410.367046532 -410.367046532 Force two-norm initial, final = 0.275014 0.275014 Force max component initial, final = 0.183759 0.183759 Final line search alpha, max atom move = 1.03796e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012607 | 0.012607 | 0.012607 | 0.0 | 79.17 Neigh | 0.001514 | 0.001514 | 0.001514 | 0.0 | 9.51 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.07 Other | | 0.001291 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22854 -410.37482 -410.37482 127.78917 -56.257068 186.20827 253.4163 -410.37482 0 22881 -410.37483 -410.37483 78.559919 -81.196401 131.41108 185.46508 -410.37483 0 Loop time of 0.10266 on 1 procs for 27 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.374822584 -410.374826572 -410.374826572 Force two-norm initial, final = 0.283235 0.219098 Force max component initial, final = 0.217324 0.159052 Final line search alpha, max atom move = 2.39839e-07 3.8147e-08 Iterations, force evaluations = 27 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066737 | 0.066737 | 0.066737 | 0.0 | 65.01 Neigh | 0.023881 | 0.023881 | 0.023881 | 0.0 | 23.26 Comm | 0.0040801 | 0.0040801 | 0.0040801 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.08 Other | | 0.00788 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 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 : 22881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22881 -410.39047 -410.39047 -15.014902 -103.51323 37.289625 21.178902 -410.39047 0 22883 -410.39047 -410.39047 57.933636 101.74898 44.30945 27.742477 -410.39047 0 Loop time of 0.015445 on 1 procs for 2 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.390465941 -410.390465945 -410.390465945 Force two-norm initial, final = 0.12896 0.130034 Force max component initial, final = 0.0887736 0.0872666 Final line search alpha, max atom move = 5.59946e-07 4.88645e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013603 | 0.013603 | 0.013603 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001375 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22883 -410.41082 -410.41082 -123.62756 39.168258 -104.25216 -305.79876 -410.41082 0 22900 -410.41268 -410.41268 -84.789156 9.5939596 -177.87657 -86.084859 -410.41268 0 22903 -410.41271 -410.41271 22.831902 19.765461 25.654655 23.075591 -410.41271 0 Loop time of 0.0398741 on 1 procs for 20 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.41082084 -410.412714017 -410.412714017 Force two-norm initial, final = 0.330806 0.0493897 Force max component initial, final = 0.262241 0.021998 Final line search alpha, max atom move = 3.8147e-06 8.39158e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030398 | 0.030398 | 0.030398 | 0.0 | 76.23 Neigh | 0.0047224 | 0.0047224 | 0.0047224 | 0.0 | 11.84 Comm | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 3.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.11 Other | | 0.00334 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 22903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22903 -410.43662 -410.43662 -216.45679 -62.072001 -168.18565 -419.11272 -410.43662 0 22911 -410.43748 -410.43748 97.186876 -2.1160275 231.60376 62.072892 -410.43748 0 Loop time of 0.0295269 on 1 procs for 8 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.436621271 -410.437479382 -410.437479382 Force two-norm initial, final = 0.411516 0.210252 Force max component initial, final = 0.359369 0.198572 Final line search alpha, max atom move = 1.92106e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02366 | 0.02366 | 0.02366 | 0.0 | 80.13 Neigh | 0.0022981 | 0.0022981 | 0.0022981 | 0.0 | 7.78 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002552 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22911 -410.46284 -410.46284 -167.47305 -87.300649 8.9324708 -424.05097 -410.46284 0 22914 -410.46295 -410.46295 82.004077 92.363718 130.85615 22.792361 -410.46295 0 Loop time of 0.019789 on 1 procs for 3 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.462843531 -410.462946549 -410.462946549 Force two-norm initial, final = 0.401458 0.205611 Force max component initial, final = 0.363517 0.112153 Final line search alpha, max atom move = 1.70067e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016686 | 0.016686 | 0.016686 | 0.0 | 84.32 Neigh | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 4.03 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001683 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 22914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22914 -410.48741 -410.48741 -170.19026 23.624134 -98.488712 -435.70621 -410.48741 0 22933 -410.49213 -410.49213 58.932164 71.859078 37.625621 67.311793 -410.49213 0 Loop time of 0.0509038 on 1 procs for 19 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487406593 -410.492134065 -410.492134065 Force two-norm initial, final = 0.477232 0.114166 Force max component initial, final = 0.373441 0.0615785 Final line search alpha, max atom move = 5.02755e-07 3.09589e-08 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034759 | 0.034759 | 0.034759 | 0.0 | 68.28 Neigh | 0.010329 | 0.010329 | 0.010329 | 0.0 | 20.29 Comm | 0.001951 | 0.001951 | 0.001951 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.00383 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22933 -410.5176 -410.5176 -154.83975 66.890725 -205.85119 -325.5588 -410.5176 0 22940 -410.51894 -410.51894 158.93048 197.2169 224.05964 55.514899 -410.51894 0 Loop time of 0.0264761 on 1 procs for 7 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51759847 -410.518935481 -410.518935481 Force two-norm initial, final = 0.37647 0.268432 Force max component initial, final = 0.278984 0.191995 Final line search alpha, max atom move = 9.07794e-08 1.74292e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02105 | 0.02105 | 0.02105 | 0.0 | 79.51 Neigh | 0.0022731 | 0.0022731 | 0.0022731 | 0.0 | 8.59 Comm | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002254 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22940 -410.53946 -410.53946 40.968096 317.81017 -5.5905542 -189.31533 -410.53946 0 22948 -410.54049 -410.54049 8.7782014 22.577607 -36.906415 40.663412 -410.54049 0 Loop time of 0.0318918 on 1 procs for 8 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.539462971 -410.540491941 -410.540491941 Force two-norm initial, final = 0.33711 0.087593 Force max component initial, final = 0.27228 0.0348436 Final line search alpha, max atom move = 9.93851e-07 3.46293e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025451 | 0.025451 | 0.025451 | 0.0 | 79.80 Neigh | 0.0026412 | 0.0026412 | 0.0026412 | 0.0 | 8.28 Comm | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002734 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 22948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22948 -410.54959 -410.54959 30.016882 310.87353 -234.32246 13.499577 -410.54959 0 22951 -410.54962 -410.54962 36.4617 32.908993 37.456857 39.019249 -410.54962 0 Loop time of 0.0198541 on 1 procs for 3 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 = -410.549592898 -410.549621725 -410.549621725 Force two-norm initial, final = 0.340836 0.0872576 Force max component initial, final = 0.266345 0.0334305 Final line search alpha, max atom move = 9.11822e-07 3.04827e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017427 | 0.017427 | 0.017427 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001836 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 22951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22951 -410.54046 -410.54046 202.25377 442.37463 -104.51278 268.89947 -410.54046 0 22952 -410.54046 -410.54046 202.25377 442.37463 -104.51278 268.89947 -410.54046 0 Loop time of 0.0192149 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.540457459 -410.540457459 -410.540457459 Force two-norm initial, final = 0.467732 0.467732 Force max component initial, final = 0.379008 0.379008 Final line search alpha, max atom move = 5.03247e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016731 | 0.016731 | 0.016731 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001832 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 22952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22952 -410.50835 -410.50835 488.33555 890.26215 -191.88482 766.62933 -410.50835 0 22953 -410.50835 -410.50835 488.33555 890.26215 -191.88482 766.62933 -410.50835 0 Loop time of 0.0174048 on 1 procs for 1 steps with 116 atoms 114.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.508351157 -410.508351157 -410.508351157 Force two-norm initial, final = 1.0525 1.0525 Force max component initial, final = 0.762739 0.762739 Final line search alpha, max atom move = 6.25164e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01474 | 0.01474 | 0.01474 | 0.0 | 84.69 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 4.28 Comm | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001388 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 22953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22953 -410.45091 -410.45091 846.03527 1271.1409 -240.88733 1507.8523 -410.45091 0 22967 -410.46077 -410.46077 58.240916 9.0391235 2.057969 163.62566 -410.46077 0 Loop time of 0.0312021 on 1 procs for 14 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.450911318 -410.460774379 -410.460774379 Force two-norm initial, final = 1.76919 0.149343 Force max component initial, final = 1.29186 0.140198 Final line search alpha, max atom move = 5.44188e-07 7.62939e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021742 | 0.021742 | 0.021742 | 0.0 | 69.68 Neigh | 0.0060244 | 0.0060244 | 0.0060244 | 0.0 | 19.31 Comm | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002229 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 15 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 : 22967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22967 -410.38878 -410.38878 424.57542 232.64146 -10.46582 1051.5506 -410.38878 0 22980 -410.39342 -410.39342 59.955883 107.99894 216.93232 -145.06361 -410.39342 0 Loop time of 0.0343869 on 1 procs for 13 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.388778119 -410.393421873 -410.393421873 Force two-norm initial, final = 0.969911 0.252179 Force max component initial, final = 0.901407 0.186054 Final line search alpha, max atom move = 1.37091e-07 2.55063e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024854 | 0.024854 | 0.024854 | 0.0 | 72.28 Neigh | 0.0053246 | 0.0053246 | 0.0053246 | 0.0 | 15.48 Comm | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002892 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22980 -410.30722 -410.30722 414.72301 152.51935 226.374 865.27568 -410.30722 0 23000 -410.31449 -410.31449 -153.9044 120.73046 -62.869399 -519.57425 -410.31449 0 23008 -410.31478 -410.31478 21.447785 121.75838 -19.531823 -37.883206 -410.31478 0 Loop time of 0.0462399 on 1 procs for 28 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.307217257 -410.314780555 -410.314780555 Force two-norm initial, final = 0.850941 0.127001 Force max component initial, final = 0.741929 0.104453 Final line search alpha, max atom move = 7.30411e-07 7.62939e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032704 | 0.032704 | 0.032704 | 0.0 | 70.73 Neigh | 0.0082467 | 0.0082467 | 0.0082467 | 0.0 | 17.83 Comm | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 3.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.10 Other | | 0.003483 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 23008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23008 -410.22129 -410.22129 352.27204 4.9937528 12.057544 1039.7648 -410.22129 0 23035 -410.22979 -410.22979 243.82787 342.15754 73.171595 316.15446 -410.22979 0 Loop time of 0.0464199 on 1 procs for 27 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.221293453 -410.229793947 -410.229793947 Force two-norm initial, final = 0.956628 0.415352 Force max component initial, final = 0.891814 0.293601 Final line search alpha, max atom move = 6.1262e-08 1.79866e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032253 | 0.032253 | 0.032253 | 0.0 | 69.48 Neigh | 0.0088677 | 0.0088677 | 0.0088677 | 0.0 | 19.10 Comm | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.00351 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 23035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23035 -410.13642 -410.13642 564.70385 138.64826 129.11043 1426.3529 -410.13642 0 23046 -410.14137 -410.14137 59.854834 17.067839 25.187328 137.30933 -410.14137 0 Loop time of 0.0276549 on 1 procs for 11 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.136416824 -410.141372973 -410.141372973 Force two-norm initial, final = 1.28287 0.159691 Force max component initial, final = 1.22354 0.117765 Final line search alpha, max atom move = 3.23924e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019344 | 0.019344 | 0.019344 | 0.0 | 69.95 Neigh | 0.0052316 | 0.0052316 | 0.0052316 | 0.0 | 18.92 Comm | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.001977 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23046 -410.04974 -410.04974 390.69244 -181.44678 91.726791 1261.7973 -410.04974 0 23066 -410.05919 -410.05919 -75.363051 -43.390723 -85.712621 -96.98581 -410.05919 0 Loop time of 0.0412791 on 1 procs for 20 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.049744183 -410.059186292 -410.059186292 Force two-norm initial, final = 1.14718 0.158279 Force max component initial, final = 1.08285 0.0832132 Final line search alpha, max atom move = 3.43448e-07 2.85794e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030767 | 0.030767 | 0.030767 | 0.0 | 74.54 Neigh | 0.0056038 | 0.0056038 | 0.0056038 | 0.0 | 13.58 Comm | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.00332 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23066 -410.07675 -410.07675 -140.29605 -74.499856 -38.676893 -307.7114 -410.07675 0 23100 -410.07999 -410.07999 -14.208661 -81.556208 -42.244489 81.174714 -410.07999 0 23106 -410.08028 -410.08028 -70.567526 -87.044452 -80.10795 -44.550177 -410.08028 0 Loop time of 0.0815501 on 1 procs for 40 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.076754652 -410.080280929 -410.080280929 Force two-norm initial, final = 0.300695 0.131525 Force max component initial, final = 0.264187 0.074725 Final line search alpha, max atom move = 5.54673e-07 4.1448e-08 Iterations, force evaluations = 40 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053731 | 0.053731 | 0.053731 | 0.0 | 65.89 Neigh | 0.018503 | 0.018503 | 0.018503 | 0.0 | 22.69 Comm | 0.0032449 | 0.0032449 | 0.0032449 | 0.0 | 3.98 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.005986 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 40 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 : 23106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23106 -410.0023 -410.0023 265.11212 -182.10305 -22.470616 999.91003 -410.0023 0 23126 -410.00839 -410.00839 95.364612 170.58593 58.815583 56.692319 -410.00839 0 Loop time of 0.0433919 on 1 procs for 20 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.002296477 -410.008388396 -410.008388396 Force two-norm initial, final = 0.927199 0.20076 Force max component initial, final = 0.858417 0.14652 Final line search alpha, max atom move = 2.60353e-07 3.8147e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030831 | 0.030831 | 0.030831 | 0.0 | 71.05 Neigh | 0.0076873 | 0.0076873 | 0.0076873 | 0.0 | 17.72 Comm | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.003269 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 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 : 23126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23126 -409.94559 -409.94559 423.12469 154.06255 110.37323 1004.9383 -409.94559 0 23200 -409.96006 -409.96006 -90.025529 -135.17894 -42.917914 -91.979729 -409.96006 0 23214 -409.96144 -409.96144 13.68023 15.104348 -0.042977786 25.97932 -409.96144 0 Loop time of 0.132419 on 1 procs for 88 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 = -409.945589447 -409.961439588 -409.961439588 Force two-norm initial, final = 0.909106 0.0516219 Force max component initial, final = 0.86293 0.0223074 Final line search alpha, max atom move = 3.42012e-06 7.62939e-08 Iterations, force evaluations = 88 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082568 | 0.082568 | 0.082568 | 0.0 | 62.35 Neigh | 0.035436 | 0.035436 | 0.035436 | 0.0 | 26.76 Comm | 0.0053947 | 0.0053947 | 0.0053947 | 0.0 | 4.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.08 Other | | 0.008898 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 23214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23214 -409.91777 -409.91777 277.70408 0.21457107 39.719559 793.17811 -409.91777 0 23215 -409.91777 -409.91777 277.70408 0.21457107 39.719559 793.17811 -409.91777 0 Loop time of 0.01807 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.917766339 -409.917766339 -409.917766339 Force two-norm initial, final = 0.715531 0.715531 Force max component initial, final = 0.68136 0.68136 Final line search alpha, max atom move = 1.39966e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015307 | 0.015307 | 0.015307 | 0.0 | 84.71 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 4.21 Comm | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001447 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 23215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23215 -409.88377 -409.88377 475.22687 -55.998255 66.329026 1415.3499 -409.88377 0 23223 -409.88961 -409.88961 504.49843 368.53085 379.95231 765.01211 -409.88961 0 Loop time of 0.035522 on 1 procs for 8 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.883773633 -409.889605114 -409.889605114 Force two-norm initial, final = 1.27147 0.810138 Force max component initial, final = 1.21582 0.656968 Final line search alpha, max atom move = 1.45163e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026003 | 0.026003 | 0.026003 | 0.0 | 73.20 Neigh | 0.0052912 | 0.0052912 | 0.0052912 | 0.0 | 14.90 Comm | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.002931 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 23223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23223 -409.86857 -409.86857 615.73601 284.34902 392.47454 1170.3845 -409.86857 0 23240 -409.8686 -409.8686 398.41476 109.81792 207.68032 877.74603 -409.8686 0 Loop time of 0.043081 on 1 procs for 17 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.868567208 -409.868603116 -409.868603116 Force two-norm initial, final = 1.10237 0.800206 Force max component initial, final = 1.00545 0.754091 Final line search alpha, max atom move = 0.0066305 0.005 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024507 | 0.024507 | 0.024507 | 0.0 | 56.88 Neigh | 0.013902 | 0.013902 | 0.013902 | 0.0 | 32.27 Comm | 0.00192 | 0.00192 | 0.00192 | 0.0 | 4.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.00272 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 23240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23240 -409.85581 -409.85581 457.03824 34.785167 210.19577 1126.1338 -409.85581 0 23263 -409.86138 -409.86138 62.159804 57.909655 145.57649 -17.006726 -409.86138 0 Loop time of 0.0437388 on 1 procs for 23 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.855807902 -409.86138077 -409.86138077 Force two-norm initial, final = 1.00876 0.153242 Force max component initial, final = 0.967585 0.12513 Final line search alpha, max atom move = 2.71725e-07 3.4001e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030161 | 0.030161 | 0.030161 | 0.0 | 68.96 Neigh | 0.0088184 | 0.0088184 | 0.0088184 | 0.0 | 20.16 Comm | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003092 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 23 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 : 23263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23263 -409.85667 -409.85667 76.312698 17.148343 141.87556 69.914195 -409.85667 0 23264 -409.85667 -409.85667 76.312698 17.148343 141.87556 69.914195 -409.85667 0 Loop time of 0.0170441 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.856673311 -409.856673311 -409.856673311 Force two-norm initial, final = 0.152871 0.152871 Force max component initial, final = 0.121943 0.121943 Final line search alpha, max atom move = 3.12827e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014925 | 0.014925 | 0.014925 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001602 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23264 -409.85794 -409.85794 72.383837 36.217348 134.29959 46.634572 -409.85794 0 23266 -409.85794 -409.85794 56.175016 21.931983 113.92439 32.668679 -409.85794 0 Loop time of 0.015065 on 1 procs for 2 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.857938576 -409.857939784 -409.857939784 Force two-norm initial, final = 0.143287 0.123926 Force max component initial, final = 0.115431 0.0979191 Final line search alpha, max atom move = 7.79153e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013357 | 0.013357 | 0.013357 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001267 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23266 -409.86515 -409.86515 32.061653 96.546726 102.09786 -102.45963 -409.86515 0 23276 -409.86574 -409.86574 124.40196 105.2481 96.663474 171.2943 -409.86574 0 Loop time of 0.034766 on 1 procs for 10 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.865146931 -409.865739546 -409.865739546 Force two-norm initial, final = 0.167286 0.197673 Force max component initial, final = 0.0880657 0.14724 Final line search alpha, max atom move = 2.5908e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025173 | 0.025173 | 0.025173 | 0.0 | 72.41 Neigh | 0.0055525 | 0.0055525 | 0.0055525 | 0.0 | 15.97 Comm | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002774 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 23276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23276 -409.87931 -409.87931 65.822595 209.39167 78.248608 -90.172497 -409.87931 0 23277 -409.87931 -409.87931 65.822595 209.39167 78.248608 -90.172497 -409.87931 0 Loop time of 0.0143559 on 1 procs for 1 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.879307541 -409.879307541 -409.879307541 Force two-norm initial, final = 0.222525 0.222525 Force max component initial, final = 0.179962 0.179962 Final line search alpha, max atom move = 2.11972e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012742 | 0.012742 | 0.012742 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.07 Other | | 0.001212 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23277 -409.89972 -409.89972 -44.855559 307.3841 49.630542 -491.58132 -409.89972 0 23279 -409.8999 -409.8999 76.317821 95.353578 39.586333 94.013553 -409.8999 0 Loop time of 0.0212941 on 1 procs for 2 steps with 116 atoms 112.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.899719082 -409.899897701 -409.899897701 Force two-norm initial, final = 0.526747 0.20229 Force max component initial, final = 0.422491 0.081927 Final line search alpha, max atom move = 1.80333e-07 1.47741e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017612 | 0.017612 | 0.017612 | 0.0 | 82.71 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 5.39 Comm | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001854 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 23279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23279 -409.92755 -409.92755 -99.635262 152.54083 -1.2496918 -450.19692 -409.92755 0 23289 -409.93146 -409.93146 147.3142 216.15845 231.87613 -6.091959 -409.93146 0 Loop time of 0.0302629 on 1 procs for 10 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.927547379 -409.931455949 -409.931455949 Force two-norm initial, final = 0.499754 0.289273 Force max component initial, final = 0.386887 0.199239 Final line search alpha, max atom move = 1.25791e-07 2.50624e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020932 | 0.020932 | 0.020932 | 0.0 | 69.17 Neigh | 0.006145 | 0.006145 | 0.006145 | 0.0 | 20.31 Comm | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.001997 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 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 : 23289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23289 -409.97021 -409.97021 -112.24767 214.49387 176.90208 -728.13896 -409.97021 0 23300 -409.97419 -409.97419 -476.62127 -335.55682 -296.54186 -797.76514 -409.97419 0 23321 -409.97499 -409.97499 6.3660252 12.085303 -5.4154261 12.428199 -409.97499 0 Loop time of 0.0634089 on 1 procs for 32 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.970210097 -409.97499218 -409.97499218 Force two-norm initial, final = 0.702474 0.039522 Force max component initial, final = 0.625573 0.0106802 Final line search alpha, max atom move = 7.44519e-06 7.9516e-08 Iterations, force evaluations = 32 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041406 | 0.041406 | 0.041406 | 0.0 | 65.30 Neigh | 0.015299 | 0.015299 | 0.015299 | 0.0 | 24.13 Comm | 0.002471 | 0.002471 | 0.002471 | 0.0 | 3.90 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.07 Other | | 0.004171 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 23321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23321 -410.02658 -410.02658 -314.04481 -6.861599 -73.480911 -861.79191 -410.02658 0 23362 -410.03085 -410.03085 24.637105 1.3457023 0.014626951 72.550984 -410.03085 0 Loop time of 0.0822921 on 1 procs for 41 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.02658104 -410.030851557 -410.030851557 Force two-norm initial, final = 0.773632 0.0703865 Force max component initial, final = 0.740257 0.0623282 Final line search alpha, max atom move = 2.44814e-06 1.52588e-07 Iterations, force evaluations = 41 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054035 | 0.054035 | 0.054035 | 0.0 | 65.66 Neigh | 0.018774 | 0.018774 | 0.018774 | 0.0 | 22.81 Comm | 0.0036528 | 0.0036528 | 0.0036528 | 0.0 | 4.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.06 Other | | 0.00578 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 23362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23362 -410.09315 -410.09315 -305.44332 42.589462 -74.422478 -884.49694 -410.09315 0 23390 -410.09935 -410.09935 104.54863 80.956457 -68.291389 300.98083 -410.09935 0 Loop time of 0.0527971 on 1 procs for 28 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.093147304 -410.099348434 -410.099348434 Force two-norm initial, final = 0.803768 0.279424 Force max component initial, final = 0.759495 0.258504 Final line search alpha, max atom move = 1.09836e-07 2.83932e-08 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037895 | 0.037895 | 0.037895 | 0.0 | 71.78 Neigh | 0.0092373 | 0.0092373 | 0.0092373 | 0.0 | 17.50 Comm | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.10 Other | | 0.003777 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23390 -410.16966 -410.16966 -213.31703 203.76859 -141.76563 -701.95404 -410.16966 0 23399 -410.17346 -410.17346 79.745721 69.900456 67.977473 101.35924 -410.17346 0 Loop time of 0.0284691 on 1 procs for 9 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.169663029 -410.173462068 -410.173462068 Force two-norm initial, final = 0.690769 0.168536 Force max component initial, final = 0.602496 0.0870095 Final line search alpha, max atom move = 4.38423e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021471 | 0.021471 | 0.021471 | 0.0 | 75.42 Neigh | 0.003752 | 0.003752 | 0.003752 | 0.0 | 13.18 Comm | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002226 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23399 -410.24287 -410.24287 -232.25971 182.38602 6.5653815 -885.73051 -410.24287 0 23400 -410.24311 -410.24311 254.88025 365.65948 288.98468 109.99658 -410.24311 0 23415 -410.25198 -410.25198 111.02461 105.20354 98.791641 129.07866 -410.25198 0 Loop time of 0.0361578 on 1 procs for 16 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.2428658 -410.251980452 -410.251980452 Force two-norm initial, final = 0.824979 0.210655 Force max component initial, final = 0.760015 0.110783 Final line search alpha, max atom move = 2.44909e-07 2.71318e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028341 | 0.028341 | 0.028341 | 0.0 | 78.38 Neigh | 0.0037889 | 0.0037889 | 0.0037889 | 0.0 | 10.48 Comm | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 3.21 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002827 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23415 -410.32071 -410.32071 -233.43804 115.86687 57.563759 -873.74474 -410.32071 0 23443 -410.33143 -410.33143 189.05279 254.48082 242.20959 70.467963 -410.33143 0 Loop time of 0.054044 on 1 procs for 28 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.320713615 -410.331431452 -410.331431452 Force two-norm initial, final = 0.808804 0.314443 Force max component initial, final = 0.749455 0.218153 Final line search alpha, max atom move = 7.7494e-08 1.69056e-08 Iterations, force evaluations = 28 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036257 | 0.036257 | 0.036257 | 0.0 | 67.09 Neigh | 0.012012 | 0.012012 | 0.012012 | 0.0 | 22.23 Comm | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.06 Other | | 0.003645 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 23443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23443 -410.39307 -410.39307 -190.67676 104.59642 221.11568 -897.7424 -410.39307 0 23456 -410.39899 -410.39899 208.15668 160.57612 203.24727 260.64666 -410.39899 0 Loop time of 0.0311999 on 1 procs for 13 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.39306702 -410.398986897 -410.398986897 Force two-norm initial, final = 0.842724 0.339743 Force max component initial, final = 0.769719 0.223544 Final line search alpha, max atom move = 7.91916e-08 1.77028e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024043 | 0.024043 | 0.024043 | 0.0 | 77.06 Neigh | 0.003643 | 0.003643 | 0.003643 | 0.0 | 11.68 Comm | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002475 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23456 -410.44762 -410.44762 -180.68875 -145.32204 205.59261 -602.33682 -410.44762 0 23500 -410.46745 -410.46745 49.458766 94.042308 9.6998221 44.634169 -410.46745 0 Loop time of 0.0599761 on 1 procs for 44 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44762333 -410.467445742 -410.467445742 Force two-norm initial, final = 0.642128 0.121189 Force max component initial, final = 0.516258 0.0805721 Final line search alpha, max atom move = 4.89297e-07 3.94236e-08 Iterations, force evaluations = 44 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047451 | 0.047451 | 0.047451 | 0.0 | 79.12 Neigh | 0.0057995 | 0.0057995 | 0.0057995 | 0.0 | 9.67 Comm | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004741 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 23500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23500 -410.50791 -410.50791 -328.14452 -325.36879 74.421748 -733.48651 -410.50791 0 23508 -410.50957 -410.50957 89.242649 93.823906 61.4777 112.42634 -410.50957 0 Loop time of 0.0267711 on 1 procs for 8 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.507905932 -410.509572573 -410.509572573 Force two-norm initial, final = 0.713503 0.156395 Force max component initial, final = 0.62846 0.0963365 Final line search alpha, max atom move = 3.95976e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019566 | 0.019566 | 0.019566 | 0.0 | 73.09 Neigh | 0.0043428 | 0.0043428 | 0.0043428 | 0.0 | 16.22 Comm | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001923 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 23508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23508 -410.52824 -410.52824 -185.22061 -344.10432 182.86608 -394.4236 -410.52824 0 23511 -410.52839 -410.52839 55.760557 12.981883 100.61626 53.683527 -410.52839 0 Loop time of 0.0214279 on 1 procs for 3 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.528237936 -410.528388004 -410.528388004 Force two-norm initial, final = 0.502539 0.190602 Force max component initial, final = 0.33784 0.0861498 Final line search alpha, max atom move = 2.21399e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018101 | 0.018101 | 0.018101 | 0.0 | 84.47 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 3.56 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001886 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 23511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23511 -410.52564 -410.52564 -75.796547 -358.72093 276.29463 -144.96334 -410.52564 0 23513 -410.52574 -410.52574 189.38621 180.84095 185.83082 201.48687 -410.52574 0 Loop time of 0.017812 on 1 procs for 2 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.525635733 -410.525739498 -410.525739498 Force two-norm initial, final = 0.45231 0.342616 Force max component initial, final = 0.307205 0.17254 Final line search alpha, max atom move = 6.65712e-08 1.14862e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015747 | 0.015747 | 0.015747 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001549 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 23513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23513 -410.5063 -410.5063 208.46618 -80.373231 403.00843 302.76333 -410.5063 0 23523 -410.50828 -410.50828 21.417635 60.676351 4.1337863 -0.55723305 -410.50828 0 Loop time of 0.0256841 on 1 procs for 10 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506303907 -410.508278944 -410.508278944 Force two-norm initial, final = 0.466198 0.111391 Force max component initial, final = 0.345067 0.0519704 Final line search alpha, max atom move = 7.34013e-07 3.8147e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021934 | 0.021934 | 0.021934 | 0.0 | 85.40 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 3.12 Comm | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002171 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 23523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23523 -410.47604 -410.47604 182.47846 -91.609339 255.55908 383.48564 -410.47604 0 23533 -410.47721 -410.47721 45.468927 47.918251 35.478701 53.009829 -410.47721 0 Loop time of 0.0271571 on 1 procs for 10 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.476040676 -410.47720761 -410.47720761 Force two-norm initial, final = 0.436522 0.0933071 Force max component initial, final = 0.328388 0.0453913 Final line search alpha, max atom move = 1.18006e-06 5.35646e-08 Iterations, force evaluations = 10 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020942 | 0.020942 | 0.020942 | 0.0 | 77.12 Neigh | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 11.29 Comm | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002228 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 23533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23533 -410.4401 -410.4401 322.12752 22.869069 290.88251 652.63097 -410.4401 0 23576 -410.44138 -410.44138 114.07532 38.519916 103.09639 200.60966 -410.44138 0 Loop time of 0.134961 on 1 procs for 43 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44010057 -410.441383638 -410.441383638 Force two-norm initial, final = 0.63159 0.211174 Force max component initial, final = 0.558923 0.171797 Final line search alpha, max atom move = 2.22047e-07 3.8147e-08 Iterations, force evaluations = 43 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084316 | 0.084316 | 0.084316 | 0.0 | 62.47 Neigh | 0.035462 | 0.035462 | 0.035462 | 0.0 | 26.28 Comm | 0.0055206 | 0.0055206 | 0.0055206 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.07 Other | | 0.009563 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 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 : 23576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23576 -410.4047 -410.4047 458.24976 91.453596 349.81634 933.47934 -410.4047 0 23591 -410.40726 -410.40726 95.54742 188.75947 86.490174 11.392619 -410.40726 0 Loop time of 0.03844 on 1 procs for 15 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.404696032 -410.407257812 -410.407257812 Force two-norm initial, final = 0.87362 0.193542 Force max component initial, final = 0.799578 0.161765 Final line search alpha, max atom move = 2.35818e-07 3.8147e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026581 | 0.026581 | 0.026581 | 0.0 | 69.15 Neigh | 0.0075524 | 0.0075524 | 0.0075524 | 0.0 | 19.65 Comm | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.002844 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 20 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 : 23591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23591 -410.37373 -410.37373 459.85441 273.67602 313.76491 792.1223 -410.37373 0 23598 -410.37615 -410.37615 124.16347 57.478555 60.727906 254.28396 -410.37615 0 Loop time of 0.0263789 on 1 procs for 7 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.373732289 -410.376150689 -410.376150689 Force two-norm initial, final = 0.803038 0.273039 Force max component initial, final = 0.678694 0.217884 Final line search alpha, max atom move = 1.52917e-07 3.33182e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019344 | 0.019344 | 0.019344 | 0.0 | 73.33 Neigh | 0.00418 | 0.00418 | 0.00418 | 0.0 | 15.85 Comm | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001911 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 23598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23598 -410.34901 -410.34901 467.41802 151.54897 252.7498 997.95528 -410.34901 0 23600 -410.34918 -410.34918 -55.914125 -12.300005 -17.705754 -137.73662 -410.34918 0 23608 -410.35225 -410.35225 45.986422 7.3437181 16.9838 113.63175 -410.35225 0 Loop time of 0.0373619 on 1 procs for 10 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.349005231 -410.352253924 -410.352253924 Force two-norm initial, final = 0.909324 0.156949 Force max component initial, final = 0.855288 0.0973787 Final line search alpha, max atom move = 3.91738e-07 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024332 | 0.024332 | 0.024332 | 0.0 | 65.13 Neigh | 0.0088916 | 0.0088916 | 0.0088916 | 0.0 | 23.80 Comm | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 3.94 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002616 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 23608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23608 -410.3327 -410.3327 332.61046 95.532903 164.82424 737.47424 -410.3327 0 23627 -410.33636 -410.33636 46.134383 59.257133 48.044893 31.101123 -410.33636 0 Loop time of 0.050046 on 1 procs for 19 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.332704507 -410.336363182 -410.336363182 Force two-norm initial, final = 0.676668 0.110691 Force max component initial, final = 0.63226 0.050817 Final line search alpha, max atom move = 6.26813e-07 3.18527e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031061 | 0.031061 | 0.031061 | 0.0 | 62.07 Neigh | 0.01363 | 0.01363 | 0.01363 | 0.0 | 27.24 Comm | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003276 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 36 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 : 23627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23627 -410.32593 -410.32593 248.48647 130.06767 141.16835 474.22339 -410.32593 0 23628 -410.32593 -410.32593 248.48647 130.06767 141.16835 474.22339 -410.32593 0 Loop time of 0.018311 on 1 procs for 1 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.325925064 -410.325925064 -410.325925064 Force two-norm initial, final = 0.454248 0.454248 Force max component initial, final = 0.406662 0.406662 Final line search alpha, max atom move = 4.69026e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01538 | 0.01538 | 0.01538 | 0.0 | 84.00 Neigh | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 4.10 Comm | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.00158 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23628 -410.32448 -410.32448 354.67563 170.67073 176.70024 716.65591 -410.32448 0 23629 -410.32448 -410.32448 354.67563 170.67073 176.70024 716.65591 -410.32448 0 Loop time of 0.0170722 on 1 procs for 1 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.324479063 -410.324479063 -410.324479063 Force two-norm initial, final = 0.66583 0.66583 Force max component initial, final = 0.614556 0.614556 Final line search alpha, max atom move = 1.55181e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013924 | 0.013924 | 0.013924 | 0.0 | 81.56 Neigh | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 6.80 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001438 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23629 -410.33275 -410.33275 357.59388 181.802 151.84039 739.13926 -410.33275 0 23630 -410.33275 -410.33275 357.59388 181.802 151.84039 739.13926 -410.33275 0 Loop time of 0.016068 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.332754678 -410.332754678 -410.332754678 Force two-norm initial, final = 0.679494 0.679494 Force max component initial, final = 0.633836 0.633836 Final line search alpha, max atom move = 1.50461e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013489 | 0.013489 | 0.013489 | 0.0 | 83.95 Neigh | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 4.77 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001306 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 23630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23630 -410.34925 -410.34925 261.37873 158.41686 71.7478 553.97153 -410.34925 0 23631 -410.34925 -410.34925 261.37873 158.41686 71.7478 553.97153 -410.34925 0 Loop time of 0.0171349 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.349254673 -410.349254673 -410.349254673 Force two-norm initial, final = 0.512384 0.512384 Force max component initial, final = 0.475049 0.475049 Final line search alpha, max atom move = 4.01506e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014315 | 0.014315 | 0.014315 | 0.0 | 83.55 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 4.47 Comm | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001493 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 23631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23631 -410.37107 -410.37107 84.993821 103.63449 -50.524217 201.87119 -410.37107 0 23632 -410.37107 -410.37107 84.993821 103.63449 -50.524217 201.87119 -410.37107 0 Loop time of 0.0171578 on 1 procs for 1 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.371074232 -410.371074232 -410.371074232 Force two-norm initial, final = 0.264141 0.264141 Force max component initial, final = 0.173111 0.173111 Final line search alpha, max atom move = 1.10181e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014398 | 0.014398 | 0.014398 | 0.0 | 83.91 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 4.30 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001472 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 23632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23632 -410.3955 -410.3955 -135.51442 37.97761 -199.69466 -244.8262 -410.3955 0 23639 -410.3985 -410.3985 126.8339 200.60173 143.02891 36.871062 -410.3985 0 Loop time of 0.0262079 on 1 procs for 7 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.395500597 -410.398498062 -410.398498062 Force two-norm initial, final = 0.396358 0.226222 Force max component initial, final = 0.209946 0.171991 Final line search alpha, max atom move = 1.99088e-07 3.42412e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020787 | 0.020787 | 0.020787 | 0.0 | 79.32 Neigh | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 8.89 Comm | 0.000875 | 0.000875 | 0.000875 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002189 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23639 -410.42657 -410.42657 -115.62801 143.37481 -32.782937 -457.47589 -410.42657 0 23646 -410.42834 -410.42834 46.487987 -39.38846 192.84118 -13.988758 -410.42834 0 Loop time of 0.0318861 on 1 procs for 7 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 = -410.426573294 -410.428341522 -410.428341522 Force two-norm initial, final = 0.450017 0.181219 Force max component initial, final = 0.392216 0.165328 Final line search alpha, max atom move = 2.30735e-07 3.8147e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024628 | 0.024628 | 0.024628 | 0.0 | 77.24 Neigh | 0.0033789 | 0.0033789 | 0.0033789 | 0.0 | 10.60 Comm | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002777 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 23646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23646 -410.45893 -410.45893 -190.66618 -72.657848 -0.58197494 -498.75872 -410.45893 0 23649 -410.45901 -410.45901 88.407578 117.35104 149.95803 -2.0863304 -410.45901 0 Loop time of 0.018245 on 1 procs for 3 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458927986 -410.459007973 -410.459007973 Force two-norm initial, final = 0.456199 0.218712 Force max component initial, final = 0.427553 0.12852 Final line search alpha, max atom move = 1.48408e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015402 | 0.015402 | 0.015402 | 0.0 | 84.42 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 4.16 Comm | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.06 Other | | 0.001525 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23649 -410.48802 -410.48802 -109.23406 131.75699 -48.463674 -410.9955 -410.48802 0 23658 -410.49151 -410.49151 84.534144 155.55394 37.356939 60.691555 -410.49151 0 Loop time of 0.0252039 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488018033 -410.491512267 -410.491512267 Force two-norm initial, final = 0.452171 0.17868 Force max component initial, final = 0.352247 0.133294 Final line search alpha, max atom move = 2.86186e-07 3.8147e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019768 | 0.019768 | 0.019768 | 0.0 | 78.43 Neigh | 0.0025768 | 0.0025768 | 0.0025768 | 0.0 | 10.22 Comm | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001976 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23658 -410.51737 -410.51737 -36.278446 281.45138 -166.04446 -224.24226 -410.51737 0 23669 -410.51882 -410.51882 22.239695 10.662536 29.913526 26.143023 -410.51882 0 Loop time of 0.0345418 on 1 procs for 11 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.517370558 -410.518821634 -410.518821634 Force two-norm initial, final = 0.362599 0.0756167 Force max component initial, final = 0.241183 0.0256368 Final line search alpha, max atom move = 1.48798e-06 3.8147e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026076 | 0.026076 | 0.026076 | 0.0 | 75.49 Neigh | 0.0044532 | 0.0044532 | 0.0044532 | 0.0 | 12.89 Comm | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002798 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 23669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23669 -410.53357 -410.53357 15.627692 265.32577 -155.03883 -63.403867 -410.53357 0 23674 -410.53365 -410.53365 50.458399 35.490662 -76.333401 192.21794 -410.53365 0 Loop time of 0.0247471 on 1 procs for 5 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533569728 -410.533652357 -410.533652357 Force two-norm initial, final = 0.277222 0.189514 Force max component initial, final = 0.227355 0.164731 Final line search alpha, max atom move = 2.31016e-07 3.80554e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020136 | 0.020136 | 0.020136 | 0.0 | 81.37 Neigh | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 6.54 Comm | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.00218 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 23674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23674 -410.53053 -410.53053 169.09355 382.89337 -218.10881 342.49609 -410.53053 0 23677 -410.53057 -410.53057 64.077079 103.18454 36.226596 52.820097 -410.53057 0 Loop time of 0.0178869 on 1 procs for 3 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.530531103 -410.530569578 -410.530569578 Force two-norm initial, final = 0.483352 0.124798 Force max component initial, final = 0.328089 0.088405 Final line search alpha, max atom move = 3.91568e-07 3.46166e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014719 | 0.014719 | 0.014719 | 0.0 | 82.29 Neigh | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 6.29 Comm | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001456 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 23677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23677 -410.50542 -410.50542 297.77305 489.91723 -53.5253 456.92723 -410.50542 0 23678 -410.50542 -410.50542 297.77305 489.91723 -53.5253 456.92723 -410.50542 0 Loop time of 0.0160749 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505422112 -410.505422112 -410.505422112 Force two-norm initial, final = 0.600916 0.600916 Force max component initial, final = 0.419826 0.419826 Final line search alpha, max atom move = 2.27159e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013465 | 0.013465 | 0.013465 | 0.0 | 83.77 Neigh | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 4.67 Comm | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001349 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 23678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23678 -410.45597 -410.45597 610.58422 832.53569 -102.28288 1101.4999 -410.45597 0 23685 -410.46143 -410.46143 426.9305 764.91832 82.95931 432.91388 -410.46143 0 Loop time of 0.0256371 on 1 procs for 7 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455965108 -410.461430154 -410.461430154 Force two-norm initial, final = 1.24074 0.763343 Force max component initial, final = 0.943911 0.655594 Final line search alpha, max atom move = 1.46537e-08 9.60689e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020995 | 0.020995 | 0.020995 | 0.0 | 81.89 Neigh | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 5.96 Comm | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002245 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23685 -410.39499 -410.39499 760.01115 973.30138 65.394018 1241.3381 -410.39499 0 23700 -410.39976 -410.39976 -1.4087735 -90.251165 -23.026774 109.05162 -410.39976 0 23716 -410.40053 -410.40053 53.550652 77.323653 102.88877 -19.560467 -410.40053 0 Loop time of 0.049403 on 1 procs for 31 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.394989232 -410.400528735 -410.400528735 Force two-norm initial, final = 1.37866 0.116206 Force max component initial, final = 1.06388 0.0882529 Final line search alpha, max atom move = 4.53685e-07 4.0039e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033426 | 0.033426 | 0.033426 | 0.0 | 67.66 Neigh | 0.010504 | 0.010504 | 0.010504 | 0.0 | 21.26 Comm | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 3.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003488 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 23716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23716 -410.32139 -410.32139 381.58406 121.80772 109.82458 913.1199 -410.32139 0 23742 -410.32609 -410.32609 127.58513 178.5223 43.351102 160.88197 -410.32609 0 Loop time of 0.0521481 on 1 procs for 26 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 = -410.321393317 -410.326087224 -410.326087224 Force two-norm initial, final = 0.843887 0.212131 Force max component initial, final = 0.782979 0.153137 Final line search alpha, max atom move = 2.28774e-07 3.50338e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03362 | 0.03362 | 0.03362 | 0.0 | 64.47 Neigh | 0.012576 | 0.012576 | 0.012576 | 0.0 | 24.12 Comm | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003795 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 23742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23742 -410.23822 -410.23822 431.37445 63.762529 65.090944 1165.2699 -410.23822 0 23762 -410.24328 -410.24328 -5.6910168 19.533921 -44.467473 7.8605019 -410.24328 0 Loop time of 0.0405509 on 1 procs for 20 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.238222378 -410.243276115 -410.243276115 Force two-norm initial, final = 1.04372 0.079443 Force max component initial, final = 0.999392 0.0381511 Final line search alpha, max atom move = 1.00616e-06 3.8386e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026847 | 0.026847 | 0.026847 | 0.0 | 66.21 Neigh | 0.0092478 | 0.0092478 | 0.0092478 | 0.0 | 22.81 Comm | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.07 Other | | 0.00281 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 24 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 : 23762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23762 -410.15183 -410.15183 285.62237 -190.04371 -6.112081 1053.0229 -410.15183 0 23772 -410.15609 -410.15609 27.215003 18.642637 15.660509 47.341864 -410.15609 0 Loop time of 0.0346839 on 1 procs for 10 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.151831067 -410.156087756 -410.156087756 Force two-norm initial, final = 0.962797 0.169891 Force max component initial, final = 0.903445 0.050193 Final line search alpha, max atom move = 2.34856e-07 1.17881e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025002 | 0.025002 | 0.025002 | 0.0 | 72.09 Neigh | 0.0055614 | 0.0055614 | 0.0055614 | 0.0 | 16.03 Comm | 0.001297 | 0.001297 | 0.001297 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.002784 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 23772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23772 -410.06737 -410.06737 329.42601 -180.01709 66.262885 1102.0322 -410.06737 0 23795 -410.0771 -410.0771 112.21498 137.2492 39.6093 159.78643 -410.0771 0 Loop time of 0.039253 on 1 procs for 23 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.067367121 -410.077098824 -410.077098824 Force two-norm initial, final = 0.996262 0.223247 Force max component initial, final = 0.945736 0.137086 Final line search alpha, max atom move = 2.2014e-07 3.01782e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029087 | 0.029087 | 0.029087 | 0.0 | 74.10 Neigh | 0.0057435 | 0.0057435 | 0.0057435 | 0.0 | 14.63 Comm | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.002907 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 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 : 23795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23795 -410.09778 -410.09778 31.370364 102.92807 94.890612 -103.70759 -410.09778 0 23800 -410.0983 -410.0983 -97.707037 -99.694769 -98.845266 -94.581074 -410.0983 0 23816 -410.09925 -410.09925 47.18874 -5.4283859 -21.148753 168.14336 -410.09925 0 Loop time of 0.057827 on 1 procs for 21 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.097777837 -410.099253362 -410.099253362 Force two-norm initial, final = 0.18194 0.154905 Force max component initial, final = 0.0890197 0.144353 Final line search alpha, max atom move = 3.26246e-07 4.70945e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034688 | 0.034688 | 0.034688 | 0.0 | 59.99 Neigh | 0.016738 | 0.016738 | 0.016738 | 0.0 | 28.95 Comm | 0.0024512 | 0.0024512 | 0.0024512 | 0.0 | 4.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.003896 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 34 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 : 23816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23816 -410.02186 -410.02186 351.23995 -112.15798 15.458419 1150.4194 -410.02186 0 23836 -410.02826 -410.02826 102.14955 71.402524 151.3344 83.711723 -410.02826 0 Loop time of 0.0396249 on 1 procs for 20 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.021855915 -410.028257283 -410.028257283 Force two-norm initial, final = 1.03152 0.19144 Force max component initial, final = 0.987461 0.129952 Final line search alpha, max atom move = 2.79544e-07 3.63274e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027673 | 0.027673 | 0.027673 | 0.0 | 69.84 Neigh | 0.007513 | 0.007513 | 0.007513 | 0.0 | 18.96 Comm | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002933 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23836 -409.96591 -409.96591 409.76475 48.079142 192.5634 988.65169 -409.96591 0 23883 -409.9746 -409.9746 128.36369 136.69289 58.187744 190.21045 -409.9746 0 Loop time of 0.0775349 on 1 procs for 47 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.965908193 -409.974601364 -409.974601364 Force two-norm initial, final = 0.906258 0.211486 Force max component initial, final = 0.848865 0.163305 Final line search alpha, max atom move = 1.652e-07 2.69779e-08 Iterations, force evaluations = 47 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049378 | 0.049378 | 0.049378 | 0.0 | 63.69 Neigh | 0.01974 | 0.01974 | 0.01974 | 0.0 | 25.46 Comm | 0.0031905 | 0.0031905 | 0.0031905 | 0.0 | 4.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.07 Other | | 0.00517 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 51 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 : 23883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23883 -409.92949 -409.92949 387.40755 120.1873 100.40055 941.63481 -409.92949 0 23900 -409.93169 -409.93169 -34.651642 -63.211993 -51.658857 10.915924 -409.93169 0 23918 -409.93363 -409.93363 45.079755 22.555384 7.4928312 105.19105 -409.93363 0 Loop time of 0.0629179 on 1 procs for 35 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.929489105 -409.933632354 -409.933632354 Force two-norm initial, final = 0.838874 0.11771 Force max component initial, final = 0.808748 0.0903411 Final line search alpha, max atom move = 8.4451e-07 7.62939e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04104 | 0.04104 | 0.04104 | 0.0 | 65.23 Neigh | 0.015079 | 0.015079 | 0.015079 | 0.0 | 23.97 Comm | 0.0024905 | 0.0024905 | 0.0024905 | 0.0 | 3.96 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.004242 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23918 -409.90247 -409.90247 235.70459 -23.199016 46.402251 683.91054 -409.90247 0 23928 -409.90345 -409.90345 20.994245 31.097497 26.010039 5.8751978 -409.90345 0 Loop time of 0.0323391 on 1 procs for 10 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.902469949 -409.903452815 -409.903452815 Force two-norm initial, final = 0.60441 0.0602881 Force max component initial, final = 0.587585 0.0267255 Final line search alpha, max atom move = 2.85473e-06 7.62939e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023577 | 0.023577 | 0.023577 | 0.0 | 72.91 Neigh | 0.0049489 | 0.0049489 | 0.0049489 | 0.0 | 15.30 Comm | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.11 Other | | 0.002629 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 23928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23928 -409.88279 -409.88279 146.63718 -31.843635 54.997938 416.75725 -409.88279 0 23929 -409.88279 -409.88279 146.63718 -31.843635 54.997938 416.75725 -409.88279 0 Loop time of 0.015981 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.882789238 -409.882789238 -409.882789238 Force two-norm initial, final = 0.379078 0.379078 Force max component initial, final = 0.358129 0.358129 Final line search alpha, max atom move = 5.32588e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013498 | 0.013498 | 0.013498 | 0.0 | 84.46 Neigh | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 4.64 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001249 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 23929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23929 -409.87046 -409.87046 220.92103 -83.079199 72.306897 673.5354 -409.87046 0 23944 -409.87257 -409.87257 30.411473 41.924621 42.884324 6.4254724 -409.87257 0 Loop time of 0.0394661 on 1 procs for 15 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.870463284 -409.872572318 -409.872572318 Force two-norm initial, final = 0.610312 0.0814199 Force max component initial, final = 0.578784 0.0368583 Final line search alpha, max atom move = 1.03496e-06 3.8147e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026596 | 0.026596 | 0.026596 | 0.0 | 67.39 Neigh | 0.008539 | 0.008539 | 0.008539 | 0.0 | 21.64 Comm | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002809 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 23944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23944 -409.86807 -409.86807 55.483304 17.093822 46.767876 102.58821 -409.86807 0 23945 -409.86807 -409.86807 55.483304 17.093822 46.767876 102.58821 -409.86807 0 Loop time of 0.0158999 on 1 procs for 1 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.868073541 -409.868073541 -409.868073541 Force two-norm initial, final = 0.125071 0.125071 Force max component initial, final = 0.0881724 0.0881724 Final line search alpha, max atom move = 4.32641e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013277 | 0.013277 | 0.013277 | 0.0 | 83.50 Neigh | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 4.70 Comm | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001356 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 23945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23945 -409.86971 -409.86971 47.885945 35.461288 38.125994 70.070553 -409.86971 0 23946 -409.86971 -409.86971 47.885945 35.461288 38.125994 70.070553 -409.86971 0 Loop time of 0.0146999 on 1 procs for 1 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.86970699 -409.86970699 -409.86970699 Force two-norm initial, final = 0.105185 0.105185 Force max component initial, final = 0.0602242 0.0602242 Final line search alpha, max atom move = 6.33416e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01231 | 0.01231 | 0.01231 | 0.0 | 83.74 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 5.25 Comm | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001137 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 23946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23946 -409.87749 -409.87749 6.2655786 93.489609 16.926798 -91.619671 -409.87749 0 23955 -409.87775 -409.87775 41.807096 50.577173 53.724358 21.119758 -409.87775 0 Loop time of 0.0307209 on 1 procs for 9 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.87749282 -409.877746348 -409.877746348 Force two-norm initial, final = 0.126453 0.0910729 Force max component initial, final = 0.0803523 0.0461745 Final line search alpha, max atom move = 8.26149e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023824 | 0.023824 | 0.023824 | 0.0 | 77.55 Neigh | 0.003273 | 0.003273 | 0.003273 | 0.0 | 10.65 Comm | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.0026 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 23955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23955 -409.89218 -409.89218 -41.305209 131.2162 19.784459 -274.91629 -409.89218 0 23957 -409.89224 -409.89224 65.828942 82.20731 53.440944 61.838574 -409.89224 0 Loop time of 0.0187869 on 1 procs for 2 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.892182144 -409.892243178 -409.892243178 Force two-norm initial, final = 0.280985 0.140542 Force max component initial, final = 0.236279 0.070642 Final line search alpha, max atom move = 4.23587e-07 2.9923e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015508 | 0.015508 | 0.015508 | 0.0 | 82.55 Neigh | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 6.39 Comm | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001508 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 23957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23957 -409.9141 -409.9141 -68.764099 158.84732 8.1897784 -373.3294 -409.9141 0 23966 -409.91559 -409.91559 38.040354 -12.861179 90.292754 36.689486 -409.91559 0 Loop time of 0.0248692 on 1 procs for 9 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.914104645 -409.915589289 -409.915589289 Force two-norm initial, final = 0.397038 0.104778 Force max component initial, final = 0.320835 0.0775918 Final line search alpha, max atom move = 8.48052e-07 6.58019e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019091 | 0.019091 | 0.019091 | 0.0 | 76.77 Neigh | 0.0031097 | 0.0031097 | 0.0031097 | 0.0 | 12.50 Comm | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.0018 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 23966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23966 -409.94701 -409.94701 -162.05881 30.948812 36.36146 -553.48672 -409.94701 0 23990 -409.94972 -409.94972 62.90607 81.916281 47.431959 59.369968 -409.94972 0 Loop time of 0.0492022 on 1 procs for 24 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.947006292 -409.949715214 -409.949715214 Force two-norm initial, final = 0.507115 0.098803 Force max component initial, final = 0.475598 0.0703708 Final line search alpha, max atom move = 9.02226e-07 6.34903e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029742 | 0.029742 | 0.029742 | 0.0 | 60.45 Neigh | 0.014346 | 0.014346 | 0.014346 | 0.0 | 29.16 Comm | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.00309 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 34 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23990 -409.99283 -409.99283 -203.04087 84.075093 -10.69096 -682.50674 -409.99283 0 23998 -409.99464 -409.99464 19.227396 -11.591541 -26.515387 95.789116 -409.99464 0 Loop time of 0.0307589 on 1 procs for 8 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.992830985 -409.994639446 -409.994639446 Force two-norm initial, final = 0.618692 0.113047 Force max component initial, final = 0.586319 0.0823049 Final line search alpha, max atom move = 8.07395e-07 6.64526e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021817 | 0.021817 | 0.021817 | 0.0 | 70.93 Neigh | 0.0055919 | 0.0055919 | 0.0055919 | 0.0 | 18.18 Comm | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002187 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 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 : 23998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23998 -410.04764 -410.04764 -284.8874 -20.337602 -86.524318 -747.80029 -410.04764 0 24000 -410.04788 -410.04788 -120.83206 -206.9329 -198.76928 43.205991 -410.04788 0 24043 -410.05396 -410.05396 38.383574 -19.007543 20.891077 113.26719 -410.05396 0 Loop time of 0.074544 on 1 procs for 45 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.047638076 -410.053963081 -410.053963081 Force two-norm initial, final = 0.687367 0.106098 Force max component initial, final = 0.642267 0.0972923 Final line search alpha, max atom move = 7.84172e-07 7.62939e-08 Iterations, force evaluations = 45 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050182 | 0.050182 | 0.050182 | 0.0 | 67.32 Neigh | 0.016262 | 0.016262 | 0.016262 | 0.0 | 21.82 Comm | 0.0028853 | 0.0028853 | 0.0028853 | 0.0 | 3.87 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.08 Other | | 0.005144 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 24043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24043 -410.11826 -410.11826 -267.17072 42.85153 -35.456436 -808.90725 -410.11826 0 24072 -410.12327 -410.12327 35.768412 38.099663 33.673283 35.532291 -410.12327 0 Loop time of 0.048327 on 1 procs for 29 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 = -410.118261624 -410.123273067 -410.123273067 Force two-norm initial, final = 0.735305 0.0778555 Force max component initial, final = 0.694501 0.0326966 Final line search alpha, max atom move = 1.6795e-06 5.4914e-08 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035279 | 0.035279 | 0.035279 | 0.0 | 73.00 Neigh | 0.0079868 | 0.0079868 | 0.0079868 | 0.0 | 16.53 Comm | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003299 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 21 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 : 24072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24072 -410.19242 -410.19242 -250.94082 170.12315 -17.183023 -905.76257 -410.19242 0 24093 -410.19896 -410.19896 24.144535 28.509835 -34.856881 78.780651 -410.19896 0 Loop time of 0.0402391 on 1 procs for 21 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.192424088 -410.198955153 -410.198955153 Force two-norm initial, final = 0.837685 0.114413 Force max component initial, final = 0.777418 0.0676358 Final line search alpha, max atom move = 5.64005e-07 3.8147e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029239 | 0.029239 | 0.029239 | 0.0 | 72.66 Neigh | 0.0067198 | 0.0067198 | 0.0067198 | 0.0 | 16.70 Comm | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002799 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 24093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24093 -410.26996 -410.26996 -268.31278 151.53207 -74.139726 -882.33069 -410.26996 0 24100 -410.273 -410.273 -5.5527251 147.31256 -157.74188 -6.2288576 -410.273 0 24109 -410.27437 -410.27437 63.42878 214.23758 7.9685031 -31.919741 -410.27437 0 Loop time of 0.039402 on 1 procs for 16 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.269964816 -410.274370402 -410.274370402 Force two-norm initial, final = 0.81363 0.21547 Force max component initial, final = 0.757073 0.183741 Final line search alpha, max atom move = 2.11932e-07 3.89404e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031528 | 0.031528 | 0.031528 | 0.0 | 80.02 Neigh | 0.003221 | 0.003221 | 0.003221 | 0.0 | 8.17 Comm | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 3.22 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.003324 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24109 -410.34041 -410.34041 -259.89997 220.5597 -22.44689 -977.81271 -410.34041 0 24111 -410.34068 -410.34068 247.23994 403.06632 291.8841 46.769404 -410.34068 0 Loop time of 0.0201108 on 1 procs for 2 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.340413883 -410.340680638 -410.340680638 Force two-norm initial, final = 0.884526 0.476041 Force max component initial, final = 0.838733 0.345567 Final line search alpha, max atom move = 4.97357e-08 1.7187e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016963 | 0.016963 | 0.016963 | 0.0 | 84.35 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 3.94 Comm | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001751 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 24111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24111 -410.39063 -410.39063 -87.947269 253.091 265.23764 -782.17045 -410.39063 0 24162 -410.41504 -410.41504 40.555922 66.974662 26.950832 27.742272 -410.41504 0 Loop time of 0.082664 on 1 procs for 51 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.39062637 -410.415044065 -410.415044065 Force two-norm initial, final = 0.847233 0.122836 Force max component initial, final = 0.670663 0.0573931 Final line search alpha, max atom move = 6.64661e-07 3.8147e-08 Iterations, force evaluations = 51 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055244 | 0.055244 | 0.055244 | 0.0 | 66.83 Neigh | 0.018324 | 0.018324 | 0.018324 | 0.0 | 22.17 Comm | 0.0031185 | 0.0031185 | 0.0031185 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.06 Other | | 0.005924 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 39 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 : 24162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24162 -410.46074 -410.46074 -321.90151 -224.49684 38.000543 -779.20823 -410.46074 0 24169 -410.46447 -410.46447 313.64289 573.71544 212.9197 154.29354 -410.46447 0 Loop time of 0.0244329 on 1 procs for 7 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460737303 -410.464473923 -410.464473923 Force two-norm initial, final = 0.747871 0.554656 Force max component initial, final = 0.667944 0.491692 Final line search alpha, max atom move = 3.25028e-08 1.59814e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018353 | 0.018353 | 0.018353 | 0.0 | 75.11 Neigh | 0.0034552 | 0.0034552 | 0.0034552 | 0.0 | 14.14 Comm | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001767 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 24169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24169 -410.49289 -410.49289 5.4024513 210.62705 268.57994 -462.99964 -410.49289 0 24175 -410.49693 -410.49693 24.219733 40.743001 2.5037339 29.412465 -410.49693 0 Loop time of 0.0229669 on 1 procs for 6 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.492888778 -410.4969342 -410.4969342 Force two-norm initial, final = 0.538174 0.140898 Force max component initial, final = 0.396693 0.0349008 Final line search alpha, max atom move = 5.46506e-07 1.90735e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019539 | 0.019539 | 0.019539 | 0.0 | 85.07 Neigh | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 3.34 Comm | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.00197 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 24175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24175 -410.50678 -410.50678 -185.16337 -328.62023 124.33385 -351.20374 -410.50678 0 24194 -410.51236 -410.51236 39.765563 109.82189 -2.7430098 12.217813 -410.51236 0 Loop time of 0.038799 on 1 procs for 19 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506777889 -410.512361581 -410.512361581 Force two-norm initial, final = 0.445168 0.144033 Force max component initial, final = 0.30089 0.0940872 Final line search alpha, max atom move = 4.05443e-07 3.8147e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029763 | 0.029763 | 0.029763 | 0.0 | 76.71 Neigh | 0.004684 | 0.004684 | 0.004684 | 0.0 | 12.07 Comm | 0.001287 | 0.001287 | 0.001287 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.003031 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 24194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24194 -410.50246 -410.50246 -50.531368 -231.47722 178.86886 -98.985748 -410.50246 0 24200 -410.50366 -410.50366 59.78957 -223.00128 293.56793 108.80205 -410.50366 0 24211 -410.50462 -410.50462 70.956095 122.23989 117.49363 -26.865233 -410.50462 0 Loop time of 0.038707 on 1 procs for 17 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502459252 -410.504619345 -410.504619345 Force two-norm initial, final = 0.284148 0.165204 Force max component initial, final = 0.198273 0.104718 Final line search alpha, max atom move = 3.64282e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027814 | 0.027814 | 0.027814 | 0.0 | 71.86 Neigh | 0.00649 | 0.00649 | 0.00649 | 0.0 | 16.77 Comm | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 3.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.00295 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 24211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24211 -410.47731 -410.47731 109.08883 -139.51101 324.04943 142.72807 -410.47731 0 24224 -410.47907 -410.47907 152.1585 257.35307 103.55922 95.56322 -410.47907 0 Loop time of 0.0366929 on 1 procs for 13 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.477308809 -410.479065753 -410.479065753 Force two-norm initial, final = 0.341399 0.295499 Force max component initial, final = 0.27754 0.220474 Final line search alpha, max atom move = 6.83419e-08 1.50676e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026108 | 0.026108 | 0.026108 | 0.0 | 71.15 Neigh | 0.006546 | 0.006546 | 0.006546 | 0.0 | 17.84 Comm | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002701 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 24224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24224 -410.44037 -410.44037 307.83637 92.730026 317.57722 513.20186 -410.44037 0 24233 -410.44212 -410.44212 36.051574 76.736973 29.379714 2.038034 -410.44212 0 Loop time of 0.023855 on 1 procs for 9 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440372567 -410.442118742 -410.442118742 Force two-norm initial, final = 0.571184 0.0914602 Force max component initial, final = 0.439528 0.0657415 Final line search alpha, max atom move = 1.0972e-06 7.21317e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018125 | 0.018125 | 0.018125 | 0.0 | 75.98 Neigh | 0.0030968 | 0.0030968 | 0.0030968 | 0.0 | 12.98 Comm | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001801 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 24233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24233 -410.39976 -410.39976 287.31087 21.792592 234.25739 605.88262 -410.39976 0 24255 -410.40162 -410.40162 185.507 102.02684 102.44429 352.04988 -410.40162 0 Loop time of 0.0483508 on 1 procs for 22 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.399764335 -410.401621419 -410.401621419 Force two-norm initial, final = 0.580602 0.330796 Force max component initial, final = 0.519012 0.301564 Final line search alpha, max atom move = 6.30034e-08 1.89995e-08 Iterations, force evaluations = 22 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03372 | 0.03372 | 0.03372 | 0.0 | 69.74 Neigh | 0.0093622 | 0.0093622 | 0.0093622 | 0.0 | 19.36 Comm | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.003431 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 24255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24255 -410.36111 -410.36111 493.64638 120.82614 290.28789 1069.8251 -410.36111 0 24264 -410.36314 -410.36314 60.098191 7.5462146 26.697352 146.05101 -410.36314 0 Loop time of 0.0342541 on 1 procs for 9 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.361105175 -410.363142827 -410.363142827 Force two-norm initial, final = 0.972863 0.169755 Force max component initial, final = 0.916527 0.125112 Final line search alpha, max atom move = 3.52458e-07 4.40968e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023321 | 0.023321 | 0.023321 | 0.0 | 68.08 Neigh | 0.0070064 | 0.0070064 | 0.0070064 | 0.0 | 20.45 Comm | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002588 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 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 : 24264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24264 -410.32797 -410.32797 385.84339 64.375977 194.02861 899.12559 -410.32797 0 24271 -410.3309 -410.3309 70.00879 186.75473 158.77803 -135.50639 -410.3309 0 Loop time of 0.0262911 on 1 procs for 7 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.327970466 -410.330899822 -410.330899822 Force two-norm initial, final = 0.810291 0.269098 Force max component initial, final = 0.770558 0.160121 Final line search alpha, max atom move = 2.10137e-07 3.36472e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018529 | 0.018529 | 0.018529 | 0.0 | 70.48 Neigh | 0.0049121 | 0.0049121 | 0.0049121 | 0.0 | 18.68 Comm | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001872 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 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 : 24271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24271 -410.30347 -410.30347 376.15218 263.5245 296.50839 568.42366 -410.30347 0 24272 -410.30347 -410.30347 376.15218 263.5245 296.50839 568.42366 -410.30347 0 Loop time of 0.0168579 on 1 procs for 1 steps with 116 atoms 118.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.30346851 -410.30346851 -410.30346851 Force two-norm initial, final = 0.612843 0.612843 Force max component initial, final = 0.48728 0.48728 Final line search alpha, max atom move = 1.95714e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014036 | 0.014036 | 0.014036 | 0.0 | 83.26 Neigh | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 5.68 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001331 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24272 -410.2815 -410.2815 645.73869 335.08801 410.22181 1191.9062 -410.2815 0 24294 -410.29108 -410.29108 283.49705 350.62673 381.95216 117.91226 -410.29108 0 Loop time of 0.057477 on 1 procs for 22 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.281498474 -410.291084555 -410.291084555 Force two-norm initial, final = 1.14854 0.459609 Force max component initial, final = 1.02176 0.327595 Final line search alpha, max atom move = 2.92609e-08 9.58573e-09 Iterations, force evaluations = 22 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037664 | 0.037664 | 0.037664 | 0.0 | 65.53 Neigh | 0.013426 | 0.013426 | 0.013426 | 0.0 | 23.36 Comm | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.08 Other | | 0.004074 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 30 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 : 24294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24294 -410.2813 -410.2813 465.09729 421.25028 448.33158 525.71001 -410.2813 0 24297 -410.28132 -410.28132 136.68259 103.13622 123.30667 183.60486 -410.28132 0 Loop time of 0.0218749 on 1 procs for 3 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.281296929 -410.281317644 -410.281317644 Force two-norm initial, final = 0.703225 0.238406 Force max component initial, final = 0.450803 0.157467 Final line search alpha, max atom move = 1.21127e-07 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017269 | 0.017269 | 0.017269 | 0.0 | 78.94 Neigh | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 10.06 Comm | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001676 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24297 -410.28055 -410.28055 227.21661 142.91061 149.13876 389.60045 -410.28055 0 24298 -410.28055 -410.28055 227.21661 142.91061 149.13876 389.60045 -410.28055 0 Loop time of 0.0165319 on 1 procs for 1 steps with 116 atoms 121.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.280550441 -410.280550441 -410.280550441 Force two-norm initial, final = 0.403494 0.403494 Force max component initial, final = 0.334167 0.334167 Final line search alpha, max atom move = 5.70776e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013422 | 0.013422 | 0.013422 | 0.0 | 81.19 Neigh | 0.00122 | 0.00122 | 0.00122 | 0.0 | 7.38 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.00135 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24298 -410.28932 -410.28932 218.91335 149.20772 131.90525 375.62707 -410.28932 0 24299 -410.28932 -410.28932 218.91335 149.20772 131.90525 375.62707 -410.28932 0 Loop time of 0.015409 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.289316323 -410.289316323 -410.289316323 Force two-norm initial, final = 0.383075 0.383075 Force max component initial, final = 0.322182 0.322182 Final line search alpha, max atom move = 5.92009e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012954 | 0.012954 | 0.012954 | 0.0 | 84.07 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.82 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001225 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 24299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24299 -410.30623 -410.30623 119.09218 122.82031 76.851438 157.60479 -410.30623 0 24300 -410.30623 -410.30623 119.09218 122.82031 76.851438 157.60479 -410.30623 0 Loop time of 0.017524 on 1 procs for 1 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.306234833 -410.306234833 -410.306234833 Force two-norm initial, final = 0.197442 0.197442 Force max component initial, final = 0.13518 0.13518 Final line search alpha, max atom move = 2.82193e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014326 | 0.014326 | 0.014326 | 0.0 | 81.75 Neigh | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 6.50 Comm | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001491 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 24300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24300 -410.32881 -410.32881 -48.62972 76.754938 -6.311979 -216.33212 -410.32881 0 24306 -410.3295 -410.3295 124.9267 198.80818 147.17307 28.798854 -410.3295 0 Loop time of 0.0228429 on 1 procs for 6 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.328814039 -410.329502407 -410.329502407 Force two-norm initial, final = 0.234339 0.220189 Force max component initial, final = 0.185552 0.170503 Final line search alpha, max atom move = 2.09756e-07 3.5764e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018055 | 0.018055 | 0.018055 | 0.0 | 79.04 Neigh | 0.0022552 | 0.0022552 | 0.0022552 | 0.0 | 9.87 Comm | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001752 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 24306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24306 -410.35681 -410.35681 -79.362916 157.04409 41.418073 -436.55092 -410.35681 0 24308 -410.35691 -410.35691 110.54359 144.33917 111.87652 75.415082 -410.35691 0 Loop time of 0.0223858 on 1 procs for 2 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.356806417 -410.356912861 -410.356912861 Force two-norm initial, final = 0.420969 0.21445 Force max component initial, final = 0.374385 0.123756 Final line search alpha, max atom move = 2.56745e-07 3.17737e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018438 | 0.018438 | 0.018438 | 0.0 | 82.37 Neigh | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 5.07 Comm | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.06 Other | | 0.002082 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 24308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24308 -410.38663 -410.38663 -104.05161 116.21921 -9.5891799 -418.78485 -410.38663 0 24316 -410.39008 -410.39008 100.21063 154.86995 45.795629 99.966313 -410.39008 0 Loop time of 0.0247228 on 1 procs for 8 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386631925 -410.390084779 -410.390084779 Force two-norm initial, final = 0.460184 0.187693 Force max component initial, final = 0.359098 0.132774 Final line search alpha, max atom move = 2.33506e-07 3.10036e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01924 | 0.01924 | 0.01924 | 0.0 | 77.82 Neigh | 0.002672 | 0.002672 | 0.002672 | 0.0 | 10.81 Comm | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.001971 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24316 -410.42446 -410.42446 -117.0078 148.82048 -101.15584 -398.68804 -410.42446 0 24336 -410.42709 -410.42709 61.229314 93.065693 38.416232 52.206016 -410.42709 0 Loop time of 0.0522659 on 1 procs for 20 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.42445688 -410.42708562 -410.42708562 Force two-norm initial, final = 0.413708 0.101392 Force max component initial, final = 0.341805 0.0797698 Final line search alpha, max atom move = 9.17375e-07 7.31788e-08 Iterations, force evaluations = 20 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038812 | 0.038812 | 0.038812 | 0.0 | 74.26 Neigh | 0.0072613 | 0.0072613 | 0.0072613 | 0.0 | 13.89 Comm | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.004352 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 24336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24336 -410.46283 -410.46283 -127.9911 139.91007 -129.72146 -394.1619 -410.46283 0 24339 -410.46297 -410.46297 50.190544 79.266729 25.796839 45.508065 -410.46297 0 Loop time of 0.023906 on 1 procs for 3 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 = -410.462826655 -410.462973226 -410.462973226 Force two-norm initial, final = 0.400661 0.160432 Force max component initial, final = 0.337877 0.0679299 Final line search alpha, max atom move = 2.80782e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020004 | 0.020004 | 0.020004 | 0.0 | 83.68 Neigh | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 3.89 Comm | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002218 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24339 -410.49326 -410.49326 -75.126816 198.09779 -146.27174 -277.2065 -410.49326 0 24341 -410.49344 -410.49344 184.65899 159.92634 151.73504 242.3156 -410.49344 0 Loop time of 0.0184479 on 1 procs for 2 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.49325508 -410.493443752 -410.493443752 Force two-norm initial, final = 0.390869 0.35979 Force max component initial, final = 0.237592 0.207696 Final line search alpha, max atom move = 7.03592e-08 1.46133e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015606 | 0.015606 | 0.015606 | 0.0 | 84.60 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 3.90 Comm | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001526 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24341 -410.51294 -410.51294 147.51701 357.27427 -7.4520401 92.728793 -410.51294 0 24342 -410.51294 -410.51294 147.51701 357.27427 -7.4520401 92.728793 -410.51294 0 Loop time of 0.0147638 on 1 procs for 1 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51293558 -410.51293558 -410.51293558 Force two-norm initial, final = 0.412034 0.412034 Force max component initial, final = 0.30616 0.30616 Final line search alpha, max atom move = 6.22991e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013082 | 0.013082 | 0.013082 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.00123 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 24342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24342 -410.51654 -410.51654 216.63334 623.79991 -132.02445 158.12457 -410.51654 0 24343 -410.51654 -410.51654 216.63334 623.79991 -132.02445 158.12457 -410.51654 0 Loop time of 0.0205069 on 1 procs for 1 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.516541463 -410.516541463 -410.516541463 Force two-norm initial, final = 0.612163 0.612163 Force max component initial, final = 0.534554 0.534554 Final line search alpha, max atom move = 1.78405e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017999 | 0.017999 | 0.017999 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001921 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 24343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24343 -410.50061 -410.50061 394.19775 933.34448 -208.13489 457.38367 -410.50061 0 24346 -410.50066 -410.50066 247.27658 726.8331 -286.01577 301.0124 -410.50066 0 Loop time of 0.025064 on 1 procs for 3 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.500610003 -410.500655825 -410.500655825 Force two-norm initial, final = 0.920598 0.732761 Force max component initial, final = 0.799813 0.622859 Final line search alpha, max atom move = 1.53112e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021863 | 0.021863 | 0.021863 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.12 Other | | 0.002446 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24346 -410.46329 -410.46329 508.65874 1018.638 -320.29758 827.63579 -410.46329 0 24355 -410.46337 -410.46337 241.47572 667.32103 -427.28494 484.39108 -410.46337 0 Loop time of 0.02842 on 1 procs for 9 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46328721 -410.463374158 -410.463374158 Force two-norm initial, final = 1.15839 0.79682 Force max component initial, final = 0.872996 0.571937 Final line search alpha, max atom move = 1.66745e-08 9.53674e-09 Iterations, force evaluations = 9 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025183 | 0.025183 | 0.025183 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.13 Other | | 0.002391 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 24355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24355 -410.40434 -410.40434 541.6565 858.77882 -440.00626 1206.1969 -410.40434 0 24368 -410.40675 -410.40675 69.107969 91.19345 91.816606 24.313851 -410.40675 0 Loop time of 0.0379751 on 1 procs for 13 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.40433879 -410.406750236 -410.406750236 Force two-norm initial, final = 1.34445 0.126239 Force max component initial, final = 1.03394 0.0787809 Final line search alpha, max atom move = 4.78382e-07 3.76873e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025778 | 0.025778 | 0.025778 | 0.0 | 67.88 Neigh | 0.0077112 | 0.0077112 | 0.0077112 | 0.0 | 20.31 Comm | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.10 Other | | 0.002979 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 24368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24368 -410.33215 -410.33215 365.89147 128.39768 93.26436 876.01238 -410.33215 0 24381 -410.33627 -410.33627 357.55497 241.87549 293.98565 536.80378 -410.33627 0 Loop time of 0.028698 on 1 procs for 13 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.332153698 -410.336269645 -410.336269645 Force two-norm initial, final = 0.808719 0.567396 Force max component initial, final = 0.751167 0.460229 Final line search alpha, max atom move = 3.2514e-08 1.49639e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020351 | 0.020351 | 0.020351 | 0.0 | 70.91 Neigh | 0.0051177 | 0.0051177 | 0.0051177 | 0.0 | 17.83 Comm | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002122 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 24381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24381 -410.25095 -410.25095 630.58545 120.45888 301.78923 1469.5082 -410.25095 0 24388 -410.25536 -410.25536 366.1461 352.33953 261.16818 484.93058 -410.25536 0 Loop time of 0.0237248 on 1 procs for 7 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.250951028 -410.255361039 -410.255361039 Force two-norm initial, final = 1.32603 0.578441 Force max component initial, final = 1.26011 0.41572 Final line search alpha, max atom move = 1.92297e-08 7.99415e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017075 | 0.017075 | 0.017075 | 0.0 | 71.97 Neigh | 0.0040145 | 0.0040145 | 0.0040145 | 0.0 | 16.92 Comm | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001724 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 11 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 : 24388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24388 -410.16501 -410.16501 621.82807 130.25797 277.55348 1457.6728 -410.16501 0 24400 -410.17347 -410.17347 -16.971799 102.52963 4.6985904 -158.14362 -410.17347 0 24402 -410.17349 -410.17349 66.596294 5.971276 57.402309 136.4153 -410.17349 0 Loop time of 0.0314739 on 1 procs for 14 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.165006259 -410.173485713 -410.173485713 Force two-norm initial, final = 1.31142 0.182556 Force max component initial, final = 1.25025 0.116987 Final line search alpha, max atom move = 2.68619e-07 3.14249e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021442 | 0.021442 | 0.021442 | 0.0 | 68.13 Neigh | 0.0066245 | 0.0066245 | 0.0066245 | 0.0 | 21.05 Comm | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 3.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002136 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 24402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24402 -410.08488 -410.08488 340.69876 -205.92989 85.372431 1142.6538 -410.08488 0 24433 -410.09545 -410.09545 124.73275 98.320037 180.37145 95.506774 -410.09545 0 Loop time of 0.046591 on 1 procs for 31 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.084883711 -410.095454801 -410.095454801 Force two-norm initial, final = 1.06536 0.219516 Force max component initial, final = 0.980511 0.154819 Final line search alpha, max atom move = 2.46397e-07 3.8147e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034229 | 0.034229 | 0.034229 | 0.0 | 73.47 Neigh | 0.0071995 | 0.0071995 | 0.0071995 | 0.0 | 15.45 Comm | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.003471 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 24433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24433 -410.11842 -410.11842 27.679407 59.992976 241.39833 -218.35308 -410.11842 0 24441 -410.11917 -410.11917 34.595243 42.484335 44.169706 17.131688 -410.11917 0 Loop time of 0.0237031 on 1 procs for 8 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.118422125 -410.119172221 -410.119172221 Force two-norm initial, final = 0.318784 0.0805852 Force max component initial, final = 0.207196 0.0379052 Final line search alpha, max atom move = 1.77955e-06 6.74541e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017018 | 0.017018 | 0.017018 | 0.0 | 71.79 Neigh | 0.0041876 | 0.0041876 | 0.0041876 | 0.0 | 17.67 Comm | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001646 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 11 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 : 24441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24441 -410.0428 -410.0428 304.98156 -74.404353 57.103979 932.24506 -410.0428 0 24500 -410.05103 -410.05103 -52.449835 33.351623 -289.22354 98.522414 -410.05103 0 24506 -410.05121 -410.05121 36.974119 119.26978 27.612011 -35.959434 -410.05121 0 Loop time of 0.0884569 on 1 procs for 65 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.042796095 -410.051211537 -410.051211537 Force two-norm initial, final = 0.843587 0.11891 Force max component initial, final = 0.800133 0.10242 Final line search alpha, max atom move = 4.29183e-07 4.39568e-08 Iterations, force evaluations = 65 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06275 | 0.06275 | 0.06275 | 0.0 | 70.94 Neigh | 0.015867 | 0.015867 | 0.015867 | 0.0 | 17.94 Comm | 0.0032835 | 0.0032835 | 0.0032835 | 0.0 | 3.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.08 Other | | 0.006467 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 24506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24506 -409.9889 -409.9889 319.85619 86.829897 52.281603 820.45708 -409.9889 0 24522 -409.99172 -409.99172 46.837615 65.927126 65.799848 8.7858705 -409.99172 0 Loop time of 0.041966 on 1 procs for 16 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.988900525 -409.991720652 -409.991720652 Force two-norm initial, final = 0.746755 0.105501 Force max component initial, final = 0.704396 0.0566192 Final line search alpha, max atom move = 6.73746e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028 | 0.028 | 0.028 | 0.0 | 66.72 Neigh | 0.0091424 | 0.0091424 | 0.0091424 | 0.0 | 21.79 Comm | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003132 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 20 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 : 24522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24522 -409.94218 -409.94218 303.52357 43.682705 101.10892 765.77908 -409.94218 0 24536 -409.94564 -409.94564 73.570434 72.89339 61.473003 86.344908 -409.94564 0 Loop time of 0.033824 on 1 procs for 14 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.942175864 -409.945639247 -409.945639247 Force two-norm initial, final = 0.706567 0.150788 Force max component initial, final = 0.657628 0.0741427 Final line search alpha, max atom move = 3.51913e-07 2.60918e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024655 | 0.024655 | 0.024655 | 0.0 | 72.89 Neigh | 0.0055017 | 0.0055017 | 0.0055017 | 0.0 | 16.27 Comm | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002451 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 24536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24536 -409.90976 -409.90976 282.42682 39.437087 103.74972 704.09366 -409.90976 0 24600 -409.91897 -409.91897 11.231719 95.479753 -102.12572 40.341126 -409.91897 0 24605 -409.91903 -409.91903 58.699473 68.333087 -14.549086 122.31442 -409.91903 0 Loop time of 0.109188 on 1 procs for 69 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.909757166 -409.919025294 -409.919025294 Force two-norm initial, final = 0.654834 0.129331 Force max component initial, final = 0.604799 0.105067 Final line search alpha, max atom move = 3.94515e-07 4.14504e-08 Iterations, force evaluations = 69 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073095 | 0.073095 | 0.073095 | 0.0 | 66.94 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 21.68 Comm | 0.0041807 | 0.0041807 | 0.0041807 | 0.0 | 3.83 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.08 Other | | 0.008138 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24605 -409.8982 -409.8982 200.44917 29.164392 28.04099 544.14213 -409.8982 0 24624 -409.89892 -409.89892 9.0034283 -0.42087056 8.1045363 19.326619 -409.89892 0 Loop time of 0.0452881 on 1 procs for 19 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.898204041 -409.898921613 -409.898921613 Force two-norm initial, final = 0.478879 0.0424897 Force max component initial, final = 0.467532 0.0166043 Final line search alpha, max atom move = 6.21196e-06 1.03145e-07 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029309 | 0.029309 | 0.029309 | 0.0 | 64.72 Neigh | 0.010881 | 0.010881 | 0.010881 | 0.0 | 24.03 Comm | 0.0018325 | 0.0018325 | 0.0018325 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003233 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 24624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24624 -409.8874 -409.8874 94.538431 -30.737095 37.676401 276.67599 -409.8874 0 24625 -409.8874 -409.8874 94.538431 -30.737095 37.676401 276.67599 -409.8874 0 Loop time of 0.020365 on 1 procs for 1 steps with 116 atoms 117.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.887402785 -409.887402785 -409.887402785 Force two-norm initial, final = 0.251 0.251 Force max component initial, final = 0.237764 0.237764 Final line search alpha, max atom move = 1.60441e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016738 | 0.016738 | 0.016738 | 0.0 | 82.19 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 5.37 Comm | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.00189 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 24625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24625 -409.88309 -409.88309 130.46298 -39.340375 48.31696 382.41235 -409.88309 0 24626 -409.88309 -409.88309 130.46298 -39.340375 48.31696 382.41235 -409.88309 0 Loop time of 0.02176 on 1 procs for 1 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.883092867 -409.883092867 -409.883092867 Force two-norm initial, final = 0.345528 0.345528 Force max component initial, final = 0.328629 0.328629 Final line search alpha, max atom move = 5.80395e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018323 | 0.018323 | 0.018323 | 0.0 | 84.20 Neigh | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 3.36 Comm | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.002012 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 24626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24626 -409.88518 -409.88518 118.63508 -22.312477 38.40746 339.81027 -409.88518 0 24627 -409.88518 -409.88518 118.63508 -22.312477 38.40746 339.81027 -409.88518 0 Loop time of 0.015409 on 1 procs for 1 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.885179215 -409.885179215 -409.885179215 Force two-norm initial, final = 0.306519 0.306519 Force max component initial, final = 0.292019 0.292019 Final line search alpha, max atom move = 1.30632e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012969 | 0.012969 | 0.012969 | 0.0 | 84.17 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.99 Comm | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001173 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 24627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24627 -409.89375 -409.89375 58.300124 17.674956 8.4373846 148.78803 -409.89375 0 24628 -409.89375 -409.89375 58.300124 17.674956 8.4373846 148.78803 -409.89375 0 Loop time of 0.0170128 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.893753296 -409.893753296 -409.893753296 Force two-norm initial, final = 0.138128 0.138128 Force max component initial, final = 0.127862 0.127862 Final line search alpha, max atom move = 5.96689e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013823 | 0.013823 | 0.013823 | 0.0 | 81.25 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 6.98 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.00146 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 24628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24628 -409.90957 -409.90957 -50.373252 73.527187 -38.152777 -186.49417 -409.90957 0 24634 -409.90972 -409.90972 91.401501 91.841668 49.666759 132.69608 -409.90972 0 Loop time of 0.0267699 on 1 procs for 6 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.909565112 -409.909715776 -409.909715776 Force two-norm initial, final = 0.184412 0.148031 Force max component initial, final = 0.160265 0.114037 Final line search alpha, max atom move = 3.21486e-07 3.66614e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022817 | 0.022817 | 0.022817 | 0.0 | 85.23 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 2.85 Comm | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002312 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 24634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24634 -409.93384 -409.93384 -68.194179 147.47613 -7.7949548 -344.26371 -409.93384 0 24637 -409.93392 -409.93392 89.064259 116.95813 75.213168 75.021484 -409.93392 0 Loop time of 0.023037 on 1 procs for 3 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.933835107 -409.933916117 -409.933916117 Force two-norm initial, final = 0.34653 0.185983 Force max component initial, final = 0.295812 0.100476 Final line search alpha, max atom move = 1.89832e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019086 | 0.019086 | 0.019086 | 0.0 | 82.85 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 5.25 Comm | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.002045 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 24637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24637 -409.96629 -409.96629 -116.52223 150.54091 15.806649 -515.91426 -409.96629 0 24664 -409.9713 -409.9713 -40.020437 -59.026743 -7.6218294 -53.412738 -409.9713 0 Loop time of 0.0457339 on 1 procs for 27 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.966294076 -409.971300826 -409.971300826 Force two-norm initial, final = 0.53369 0.0759622 Force max component initial, final = 0.443252 0.0506977 Final line search alpha, max atom move = 2.31186e-06 1.17206e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032287 | 0.032287 | 0.032287 | 0.0 | 70.60 Neigh | 0.0086462 | 0.0086462 | 0.0086462 | 0.0 | 18.91 Comm | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.003137 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 21 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 : 24664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24664 -410.01742 -410.01742 -301.13673 -51.950208 -58.466292 -792.99368 -410.01742 0 24681 -410.01967 -410.01967 43.971491 91.520286 -18.146985 58.541172 -410.01967 0 Loop time of 0.037086 on 1 procs for 17 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.017417444 -410.019674758 -410.019674758 Force two-norm initial, final = 0.705797 0.10227 Force max component initial, final = 0.681178 0.0785899 Final line search alpha, max atom move = 9.64635e-07 7.58106e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025998 | 0.025998 | 0.025998 | 0.0 | 70.10 Neigh | 0.0071313 | 0.0071313 | 0.0071313 | 0.0 | 19.23 Comm | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.002555 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 19 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 : 24681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24681 -410.07608 -410.07608 -239.3643 104.32219 -57.872695 -764.5424 -410.07608 0 24688 -410.0786 -410.0786 89.900083 30.747231 92.276393 146.67662 -410.0786 0 Loop time of 0.030695 on 1 procs for 7 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.076082619 -410.0785988 -410.0785988 Force two-norm initial, final = 0.696263 0.178249 Force max component initial, final = 0.656526 0.125974 Final line search alpha, max atom move = 3.35135e-07 4.22182e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022527 | 0.022527 | 0.022527 | 0.0 | 73.39 Neigh | 0.0046623 | 0.0046623 | 0.0046623 | 0.0 | 15.19 Comm | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002388 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 24688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24688 -410.14151 -410.14151 -181.98748 100.89277 59.950774 -706.80599 -410.14151 0 24700 -410.14789 -410.14789 203.99874 94.228458 392.04448 125.72328 -410.14789 0 24720 -410.15061 -410.15061 51.183927 89.570522 -7.7530861 71.734345 -410.15061 0 Loop time of 0.0528159 on 1 procs for 32 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.141512017 -410.150612428 -410.150612428 Force two-norm initial, final = 0.665248 0.106375 Force max component initial, final = 0.606765 0.0768617 Final line search alpha, max atom move = 9.85374e-07 7.57375e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036965 | 0.036965 | 0.036965 | 0.0 | 69.99 Neigh | 0.010148 | 0.010148 | 0.010148 | 0.0 | 19.21 Comm | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 3.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.003741 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24720 -410.22028 -410.22028 -204.62121 239.63692 -33.797934 -819.70261 -410.22028 0 24740 -410.22431 -410.22431 42.97221 32.980281 29.701341 66.235009 -410.22431 0 Loop time of 0.0426941 on 1 procs for 20 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.220278518 -410.224308914 -410.224308914 Force two-norm initial, final = 0.768709 0.0911228 Force max component initial, final = 0.703473 0.0568575 Final line search alpha, max atom move = 1.07714e-06 6.12433e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029672 | 0.029672 | 0.029672 | 0.0 | 69.50 Neigh | 0.0081434 | 0.0081434 | 0.0081434 | 0.0 | 19.07 Comm | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.00328 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24740 -410.29137 -410.29137 -218.85994 153.31525 4.6516113 -814.54669 -410.29137 0 24780 -410.29921 -410.29921 39.040057 39.502922 28.004944 49.612304 -410.29921 0 Loop time of 0.0766411 on 1 procs for 40 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 = -410.291367766 -410.299213323 -410.299213323 Force two-norm initial, final = 0.746867 0.0778244 Force max component initial, final = 0.698877 0.0425779 Final line search alpha, max atom move = 1.37673e-06 5.86183e-08 Iterations, force evaluations = 40 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052675 | 0.052675 | 0.052675 | 0.0 | 68.73 Neigh | 0.015378 | 0.015378 | 0.015378 | 0.0 | 20.06 Comm | 0.0028365 | 0.0028365 | 0.0028365 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.10 Other | | 0.005677 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24780 -410.36233 -410.36233 -262.61173 43.275317 6.6635274 -837.77403 -410.36233 0 24800 -410.36618 -410.36618 54.861824 86.40216 10.640027 67.543286 -410.36618 0 24801 -410.36618 -410.36618 54.861824 86.40216 10.640027 67.543286 -410.36618 0 Loop time of 0.04566 on 1 procs for 21 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.362328564 -410.36618491 -410.36618491 Force two-norm initial, final = 0.758499 0.117733 Force max component initial, final = 0.718603 0.0740799 Final line search alpha, max atom move = 5.14943e-07 3.8147e-08 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032553 | 0.032553 | 0.032553 | 0.0 | 71.29 Neigh | 0.008146 | 0.008146 | 0.008146 | 0.0 | 17.84 Comm | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 3.57 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.003279 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24801 -410.41861 -410.41861 -272.53828 -61.680835 -3.3788784 -752.55513 -410.41861 0 24814 -410.42267 -410.42267 210.16551 363.85797 335.67939 -69.04082 -410.42267 0 Loop time of 0.0344141 on 1 procs for 13 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.418608073 -410.422674013 -410.422674013 Force two-norm initial, final = 0.679181 0.43774 Force max component initial, final = 0.645318 0.311894 Final line search alpha, max atom move = 3.84351e-08 1.19877e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023325 | 0.023325 | 0.023325 | 0.0 | 67.78 Neigh | 0.0074503 | 0.0074503 | 0.0074503 | 0.0 | 21.65 Comm | 0.001267 | 0.001267 | 0.001267 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002341 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24814 -410.46166 -410.46166 -106.67153 99.99192 349.04679 -769.0533 -410.46166 0 24816 -410.46191 -410.46191 148.41814 137.57341 211.85632 95.824683 -410.46191 0 Loop time of 0.0194721 on 1 procs for 2 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.461660014 -410.461910539 -410.461910539 Force two-norm initial, final = 0.750551 0.292021 Force max component initial, final = 0.659199 0.181519 Final line search alpha, max atom move = 9.328e-08 1.69321e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016488 | 0.016488 | 0.016488 | 0.0 | 84.68 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 4.23 Comm | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001568 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 24816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24816 -410.48071 -410.48071 -96.327699 -165.95926 263.64232 -386.66615 -410.48071 0 24832 -410.48797 -410.48797 160.42804 201.55071 139.52343 140.20998 -410.48797 0 Loop time of 0.0363231 on 1 procs for 16 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.480711362 -410.487973097 -410.487973097 Force two-norm initial, final = 0.510504 0.284426 Force max component initial, final = 0.331368 0.172703 Final line search alpha, max atom move = 7.79525e-08 1.34626e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026938 | 0.026938 | 0.026938 | 0.0 | 74.16 Neigh | 0.0053577 | 0.0053577 | 0.0053577 | 0.0 | 14.75 Comm | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002748 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 24832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24832 -410.48982 -410.48982 11.427714 -107.23113 265.49688 -123.98261 -410.48982 0 24851 -410.49589 -410.49589 102.64189 70.910942 141.30763 95.707087 -410.49589 0 Loop time of 0.0350199 on 1 procs for 19 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.489824169 -410.495890775 -410.495890775 Force two-norm initial, final = 0.296006 0.177903 Force max component initial, final = 0.227472 0.121037 Final line search alpha, max atom move = 2.42364e-07 2.9335e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026925 | 0.026925 | 0.026925 | 0.0 | 76.88 Neigh | 0.0041368 | 0.0041368 | 0.0041368 | 0.0 | 11.81 Comm | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002739 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 24851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24851 -410.47772 -410.47772 60.505527 -214.81265 309.16012 87.169103 -410.47772 0 24877 -410.48066 -410.48066 6.8905934 77.998057 20.647608 -77.973885 -410.48066 0 Loop time of 0.0591519 on 1 procs for 26 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.477721444 -410.480661382 -410.480661382 Force two-norm initial, final = 0.343983 0.122259 Force max component initial, final = 0.264852 0.0668389 Final line search alpha, max atom move = 5.7073e-07 3.8147e-08 Iterations, force evaluations = 26 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04066 | 0.04066 | 0.04066 | 0.0 | 68.74 Neigh | 0.011974 | 0.011974 | 0.011974 | 0.0 | 20.24 Comm | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.08 Other | | 0.00429 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24877 -410.44613 -410.44613 63.62893 -168.62269 201.88098 157.6285 -410.44613 0 24890 -410.44677 -410.44677 66.499475 56.564222 52.720627 90.213577 -410.44677 0 Loop time of 0.040679 on 1 procs for 13 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446125789 -410.446771337 -410.446771337 Force two-norm initial, final = 0.291483 0.112115 Force max component initial, final = 0.172953 0.0772834 Final line search alpha, max atom move = 5.9023e-07 4.5615e-08 Iterations, force evaluations = 13 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031496 | 0.031496 | 0.031496 | 0.0 | 77.43 Neigh | 0.0043571 | 0.0043571 | 0.0043571 | 0.0 | 10.71 Comm | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.003422 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 24890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24890 -410.40228 -410.40228 216.14553 -114.5337 226.28911 536.68119 -410.40228 0 24900 -410.40336 -410.40336 -1.5446094 8.8866379 27.986549 -41.507015 -410.40336 0 24902 -410.40338 -410.40338 86.891259 65.190169 1.7378396 193.74577 -410.40338 0 Loop time of 0.0324891 on 1 procs for 12 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.402276436 -410.403378257 -410.403378257 Force two-norm initial, final = 0.528454 0.188591 Force max component initial, final = 0.45978 0.165973 Final line search alpha, max atom move = 2.42623e-07 4.02689e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023514 | 0.023514 | 0.023514 | 0.0 | 72.38 Neigh | 0.0053141 | 0.0053141 | 0.0053141 | 0.0 | 16.36 Comm | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 3.66 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002429 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24902 -410.35647 -410.35647 315.89474 -9.8893379 157.80805 799.76552 -410.35647 0 24914 -410.35812 -410.35812 7.6290479 35.422363 25.000035 -37.535253 -410.35812 0 Loop time of 0.0469701 on 1 procs for 12 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.356465766 -410.358116282 -410.358116282 Force two-norm initial, final = 0.715183 0.102827 Force max component initial, final = 0.685245 0.0321548 Final line search alpha, max atom move = 5.93177e-07 1.90735e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032376 | 0.032376 | 0.032376 | 0.0 | 68.93 Neigh | 0.0092778 | 0.0092778 | 0.0092778 | 0.0 | 19.75 Comm | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003562 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 24914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24914 -410.31456 -410.31456 282.47662 29.681497 158.89725 658.85111 -410.31456 0 24934 -410.31779 -410.31779 39.012702 49.232949 45.207313 22.597845 -410.31779 0 Loop time of 0.0524721 on 1 procs for 20 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.314563723 -410.317788411 -410.317788411 Force two-norm initial, final = 0.604904 0.0875217 Force max component initial, final = 0.564655 0.0422066 Final line search alpha, max atom move = 8.08587e-07 3.41277e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035214 | 0.035214 | 0.035214 | 0.0 | 67.11 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 21.22 Comm | 0.0019667 | 0.0019667 | 0.0019667 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.004107 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 24934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24934 -410.28124 -410.28124 324.50844 82.313088 154.991 736.22123 -410.28124 0 24961 -410.28454 -410.28454 17.112473 -9.1853265 27.995006 32.52774 -410.28454 0 Loop time of 0.063916 on 1 procs for 27 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.281241724 -410.284536544 -410.284536544 Force two-norm initial, final = 0.670567 0.0644434 Force max component initial, final = 0.631102 0.0278808 Final line search alpha, max atom move = 1.5088e-06 4.20667e-08 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040732 | 0.040732 | 0.040732 | 0.0 | 63.73 Neigh | 0.016069 | 0.016069 | 0.016069 | 0.0 | 25.14 Comm | 0.0025482 | 0.0025482 | 0.0025482 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.00452 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18442 ave 18442 max 18442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18442 Ave neighs/atom = 158.983 Neighbor list builds = 35 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 : 24961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24961 -410.25626 -410.25626 286.75086 50.404956 113.96092 695.88671 -410.25626 0 24962 -410.25626 -410.25626 286.75086 50.404956 113.96092 695.88671 -410.25626 0 Loop time of 0.0194101 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.256259777 -410.256259777 -410.256259777 Force two-norm initial, final = 0.63481 0.63481 Force max component initial, final = 0.596681 0.596681 Final line search alpha, max atom move = 1.5983e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016226 | 0.016226 | 0.016226 | 0.0 | 83.60 Neigh | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 4.41 Comm | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001729 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24962 -410.23446 -410.23446 527.13016 116.14226 184.95944 1280.2888 -410.23446 0 24980 -410.24096 -410.24096 103.16312 55.633925 150.50498 103.35046 -410.24096 0 Loop time of 0.0353591 on 1 procs for 18 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.234455668 -410.240962832 -410.240962832 Force two-norm initial, final = 1.15762 0.18827 Force max component initial, final = 1.09777 0.129124 Final line search alpha, max atom move = 2.38499e-07 3.07958e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024919 | 0.024919 | 0.024919 | 0.0 | 70.47 Neigh | 0.0066762 | 0.0066762 | 0.0066762 | 0.0 | 18.88 Comm | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002416 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24980 -410.23127 -410.23127 266.51004 122.10334 188.65422 488.77255 -410.23127 0 24982 -410.23128 -410.23128 67.083622 -39.87889 10.59841 230.53135 -410.23128 0 Loop time of 0.019083 on 1 procs for 2 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.231265811 -410.231275513 -410.231275513 Force two-norm initial, final = 0.475247 0.230788 Force max component initial, final = 0.41925 0.197752 Final line search alpha, max atom move = 1.92903e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015379 | 0.015379 | 0.015379 | 0.0 | 80.59 Neigh | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 7.94 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001561 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 24982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24982 -410.2308 -410.2308 146.63609 -1.7522326 27.494484 414.16602 -410.2308 0 24983 -410.2308 -410.2308 146.63609 -1.7522326 27.494484 414.16602 -410.2308 0 Loop time of 0.0154459 on 1 procs for 1 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.230798757 -410.230798757 -410.230798757 Force two-norm initial, final = 0.380437 0.380437 Force max component initial, final = 0.355308 0.355308 Final line search alpha, max atom move = 5.36816e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012979 | 0.012979 | 0.012979 | 0.0 | 84.03 Neigh | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 4.81 Comm | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.00124 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 24983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24983 -410.23995 -410.23995 132.76973 2.5470799 21.123106 374.63899 -410.23995 0 24996 -410.2421 -410.2421 86.848539 -10.192224 168.6192 102.11864 -410.2421 0 Loop time of 0.0395 on 1 procs for 13 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.239954916 -410.242103043 -410.242103043 Force two-norm initial, final = 0.344487 0.185362 Force max component initial, final = 0.321398 0.144683 Final line search alpha, max atom move = 2.63658e-07 3.8147e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028886 | 0.028886 | 0.028886 | 0.0 | 73.13 Neigh | 0.0057583 | 0.0057583 | 0.0057583 | 0.0 | 14.58 Comm | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.11 Other | | 0.003374 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 24996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24996 -410.25876 -410.25876 -13.006449 -38.592239 145.39052 -145.81763 -410.25876 0 24998 -410.25882 -410.25882 37.478954 19.723081 -17.160292 109.87407 -410.25882 0 Loop time of 0.016242 on 1 procs for 2 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.258763513 -410.258815718 -410.258815718 Force two-norm initial, final = 0.215877 0.152716 Force max component initial, final = 0.1251 0.0942737 Final line search alpha, max atom move = 3.98122e-07 3.75324e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013634 | 0.013634 | 0.013634 | 0.0 | 83.94 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 4.62 Comm | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001339 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 24998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24998 -410.28137 -410.28137 -116.01378 -15.275924 -55.330721 -277.43469 -410.28137 0 25000 -410.28146 -410.28146 -196.56099 -432.9496 -350.70571 193.97232 -410.28146 0 25006 -410.28326 -410.28326 10.813121 4.7775614 -9.1242373 36.786039 -410.28326 0 Loop time of 0.026927 on 1 procs for 8 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.281367502 -410.283262361 -410.283262361 Force two-norm initial, final = 0.328232 0.0772671 Force max component initial, final = 0.238008 0.031559 Final line search alpha, max atom move = 1.20875e-06 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019448 | 0.019448 | 0.019448 | 0.0 | 72.23 Neigh | 0.0045118 | 0.0045118 | 0.0045118 | 0.0 | 16.76 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 3.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.00196 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25006 -410.31218 -410.31218 -173.88474 -15.150876 -68.162233 -438.3411 -410.31218 0 25024 -410.31406 -410.31406 24.148898 17.201938 25.346686 29.898071 -410.31406 0 Loop time of 0.04616 on 1 procs for 18 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.312177845 -410.314064281 -410.314064281 Force two-norm initial, final = 0.41537 0.0570413 Force max component initial, final = 0.376002 0.0256471 Final line search alpha, max atom move = 2.34432e-06 6.0125e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030487 | 0.030487 | 0.030487 | 0.0 | 66.05 Neigh | 0.010416 | 0.010416 | 0.010416 | 0.0 | 22.57 Comm | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003406 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25024 -410.34854 -410.34854 -176.03729 14.168624 -56.734104 -485.54638 -410.34854 0 25032 -410.35001 -410.35001 14.822843 5.3122833 52.359425 -13.20318 -410.35001 0 Loop time of 0.0303619 on 1 procs for 8 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.348538795 -410.350008184 -410.350008184 Force two-norm initial, final = 0.456597 0.0761153 Force max component initial, final = 0.416426 0.0448988 Final line search alpha, max atom move = 1.69924e-06 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023179 | 0.023179 | 0.023179 | 0.0 | 76.34 Neigh | 0.0035529 | 0.0035529 | 0.0035529 | 0.0 | 11.70 Comm | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002593 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 25032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25032 -410.38865 -410.38865 -188.887 20.69581 -54.656781 -532.70003 -410.38865 0 25041 -410.39048 -410.39048 138.76873 133.29988 251.75747 31.248847 -410.39048 0 Loop time of 0.0283959 on 1 procs for 9 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.38864743 -410.390484288 -410.390484288 Force two-norm initial, final = 0.491257 0.25679 Force max component initial, final = 0.456796 0.215849 Final line search alpha, max atom move = 1.7673e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021607 | 0.021607 | 0.021607 | 0.0 | 76.09 Neigh | 0.0035863 | 0.0035863 | 0.0035863 | 0.0 | 12.63 Comm | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002227 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 25041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25041 -410.43077 -410.43077 -42.670678 195.41604 121.00443 -444.43251 -410.43077 0 25050 -410.43263 -410.43263 56.436925 34.655959 45.180137 89.474679 -410.43263 0 Loop time of 0.0314059 on 1 procs for 9 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.430766013 -410.432630727 -410.432630727 Force two-norm initial, final = 0.455762 0.125466 Force max component initial, final = 0.38101 0.0767211 Final line search alpha, max atom move = 4.9282e-07 3.78097e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024636 | 0.024636 | 0.024636 | 0.0 | 78.44 Neigh | 0.003005 | 0.003005 | 0.003005 | 0.0 | 9.57 Comm | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002684 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25050 -410.46954 -410.46954 -72.390753 173.87529 -103.54655 -287.50099 -410.46954 0 25053 -410.46962 -410.46962 66.364078 97.421435 37.63117 64.039627 -410.46962 0 Loop time of 0.0201709 on 1 procs for 3 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 = -410.469543685 -410.469618485 -410.469618485 Force two-norm initial, final = 0.318252 0.146059 Force max component initial, final = 0.246454 0.0834932 Final line search alpha, max atom move = 4.56887e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016708 | 0.016708 | 0.016708 | 0.0 | 82.83 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 5.50 Comm | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.00171 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25053 -410.49508 -410.49508 6.6193514 284.04484 -108.94589 -155.24089 -410.49508 0 25061 -410.4968 -410.4968 64.746551 137.4191 -47.980534 104.80109 -410.4968 0 Loop time of 0.0269279 on 1 procs for 8 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.495080739 -410.496803738 -410.496803738 Force two-norm initial, final = 0.327338 0.186023 Force max component initial, final = 0.243466 0.117767 Final line search alpha, max atom move = 1.75714e-07 2.06933e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022609 | 0.022609 | 0.022609 | 0.0 | 83.96 Neigh | 0.001159 | 0.001159 | 0.001159 | 0.0 | 4.30 Comm | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002295 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25061 -410.50611 -410.50611 89.675295 374.53553 -180.17859 74.668951 -410.50611 0 25062 -410.50611 -410.50611 89.675295 374.53553 -180.17859 74.668951 -410.50611 0 Loop time of 0.0175691 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506111765 -410.506111765 -410.506111765 Force two-norm initial, final = 0.377032 0.377032 Force max component initial, final = 0.321018 0.321018 Final line search alpha, max atom move = 5.94157e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015543 | 0.015543 | 0.015543 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001524 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25062 -410.4946 -410.4946 212.73067 634.33142 -270.1277 273.98828 -410.4946 0 25063 -410.4946 -410.4946 212.73067 634.33142 -270.1277 273.98828 -410.4946 0 Loop time of 0.0207889 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.494600915 -410.494600915 -410.494600915 Force two-norm initial, final = 0.654509 0.654509 Force max component initial, final = 0.543691 0.543691 Final line search alpha, max atom move = 1.75407e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018199 | 0.018199 | 0.018199 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001982 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25063 -410.46062 -410.46062 425.14366 882.99685 -315.46327 707.89741 -410.46062 0 25075 -410.46357 -410.46357 -0.98133382 -82.980701 -33.086652 113.12335 -410.46357 0 Loop time of 0.0447521 on 1 procs for 12 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460616595 -410.46356516 -410.46356516 Force two-norm initial, final = 1.04481 0.144232 Force max component initial, final = 0.756824 0.0969706 Final line search alpha, max atom move = 3.93387e-07 3.8147e-08 Iterations, force evaluations = 12 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035221 | 0.035221 | 0.035221 | 0.0 | 78.70 Neigh | 0.0036948 | 0.0036948 | 0.0036948 | 0.0 | 8.26 Comm | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.13 Other | | 0.004301 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 25075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25075 -410.4115 -410.4115 258.13355 84.810752 -41.996323 731.58622 -410.4115 0 25078 -410.41158 -410.41158 114.52003 131.29983 106.83942 105.42084 -410.41158 0 Loop time of 0.0225751 on 1 procs for 3 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.411495507 -410.411581992 -410.411581992 Force two-norm initial, final = 0.65957 0.251111 Force max component initial, final = 0.627242 0.112593 Final line search alpha, max atom move = 1.19772e-07 1.34855e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017901 | 0.017901 | 0.017901 | 0.0 | 79.29 Neigh | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 8.58 Comm | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001963 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 25078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25078 -410.33968 -410.33968 382.87724 158.10451 105.01962 885.5076 -410.33968 0 25097 -410.34871 -410.34871 16.564939 -17.758006 1.4373276 66.015496 -410.34871 0 Loop time of 0.0367432 on 1 procs for 19 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.339684544 -410.348707958 -410.348707958 Force two-norm initial, final = 0.879839 0.0775764 Force max component initial, final = 0.75929 0.0566041 Final line search alpha, max atom move = 1.37427e-06 7.77896e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026109 | 0.026109 | 0.026109 | 0.0 | 71.06 Neigh | 0.0064232 | 0.0064232 | 0.0064232 | 0.0 | 17.48 Comm | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002767 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25097 -410.26981 -410.26981 259.6823 -137.79721 7.540241 909.30387 -410.26981 0 25100 -410.27016 -410.27016 285.95476 223.9881 209.69447 424.18171 -410.27016 0 25107 -410.27296 -410.27296 104.69289 90.533669 89.129552 134.41545 -410.27296 0 Loop time of 0.0332689 on 1 procs for 10 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.269806535 -410.272955943 -410.272955943 Force two-norm initial, final = 0.827429 0.198319 Force max component initial, final = 0.779917 0.115259 Final line search alpha, max atom move = 2.24799e-07 2.591e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024957 | 0.024957 | 0.024957 | 0.0 | 75.02 Neigh | 0.0040565 | 0.0040565 | 0.0040565 | 0.0 | 12.19 Comm | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 3.77 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.12 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.11 Other | | 0.002926 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25107 -410.18777 -410.18777 328.9575 -129.87548 93.586188 1023.1618 -410.18777 0 25117 -410.19224 -410.19224 129.31763 125.60335 124.91291 137.43664 -410.19224 0 Loop time of 0.0312202 on 1 procs for 10 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.187768867 -410.192237678 -410.192237678 Force two-norm initial, final = 0.923383 0.245318 Force max component initial, final = 0.877708 0.117867 Final line search alpha, max atom move = 1.62112e-07 1.91077e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023726 | 0.023726 | 0.023726 | 0.0 | 75.99 Neigh | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 11.89 Comm | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.00261 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25117 -410.10748 -410.10748 363.81608 -88.599133 131.30889 1048.7385 -410.10748 0 25147 -410.11657 -410.11657 83.599918 134.34471 81.468544 34.986499 -410.11657 0 Loop time of 0.0506611 on 1 procs for 30 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.107483219 -410.116567838 -410.116567838 Force two-norm initial, final = 0.940171 0.16347 Force max component initial, final = 0.899832 0.115334 Final line search alpha, max atom move = 2.82606e-07 3.2594e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035719 | 0.035719 | 0.035719 | 0.0 | 70.51 Neigh | 0.0092437 | 0.0092437 | 0.0092437 | 0.0 | 18.25 Comm | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.003762 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 25147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25147 -410.14202 -410.14202 -30.348484 92.170983 148.95467 -332.1711 -410.14202 0 25154 -410.14282 -410.14282 29.195267 12.72903 77.67657 -2.8198 -410.14282 0 Loop time of 0.0281661 on 1 procs for 7 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.142018049 -410.142816947 -410.142816947 Force two-norm initial, final = 0.353696 0.0852971 Force max component initial, final = 0.285089 0.0666582 Final line search alpha, max atom move = 1.18509e-06 7.89962e-08 Iterations, force evaluations = 7 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022945 | 0.022945 | 0.022945 | 0.0 | 81.46 Neigh | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 6.79 Comm | 0.00088 | 0.00088 | 0.00088 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002403 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25154 -410.06806 -410.06806 266.20003 -113.12238 68.430896 843.29157 -410.06806 0 25173 -410.07147 -410.07147 65.709274 -6.6643835 89.056169 114.73604 -410.07147 0 Loop time of 0.050365 on 1 procs for 19 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.068062573 -410.071465149 -410.071465149 Force two-norm initial, final = 0.766848 0.143438 Force max component initial, final = 0.723709 0.0984492 Final line search alpha, max atom move = 3.5139e-07 3.45941e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036727 | 0.036727 | 0.036727 | 0.0 | 72.92 Neigh | 0.0074391 | 0.0074391 | 0.0074391 | 0.0 | 14.77 Comm | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.004327 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 25173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25173 -410.00643 -410.00643 319.03737 -60.9087 89.446988 928.57381 -410.00643 0 25200 -410.01236 -410.01236 229.07239 74.288487 351.68783 261.24084 -410.01236 0 25232 -410.0149 -410.0149 87.05069 92.32309 88.617974 80.211006 -410.0149 0 Loop time of 0.0894091 on 1 procs for 59 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.006428608 -410.014898876 -410.014898876 Force two-norm initial, final = 0.830895 0.153684 Force max component initial, final = 0.797075 0.0792834 Final line search alpha, max atom move = 3.11786e-07 2.47195e-08 Iterations, force evaluations = 59 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059743 | 0.059743 | 0.059743 | 0.0 | 66.82 Neigh | 0.019711 | 0.019711 | 0.019711 | 0.0 | 22.05 Comm | 0.0034187 | 0.0034187 | 0.0034187 | 0.0 | 3.82 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.08 Other | | 0.006448 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 25232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25232 -409.9661 -409.9661 327.74384 69.315661 114.58592 799.32994 -409.9661 0 25254 -409.96818 -409.96818 83.995895 -3.4273404 157.35498 98.060043 -409.96818 0 Loop time of 0.0339341 on 1 procs for 22 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.96610254 -409.968182102 -409.968182102 Force two-norm initial, final = 0.714514 0.175117 Force max component initial, final = 0.686334 0.135161 Final line search alpha, max atom move = 0.0184965 0.0025 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025521 | 0.025521 | 0.025521 | 0.0 | 75.21 Neigh | 0.00472 | 0.00472 | 0.00472 | 0.0 | 13.91 Comm | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002492 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25254 -409.933 -409.933 290.95806 -26.621794 201.09775 698.39824 -409.933 0 25273 -409.93472 -409.93472 52.319127 111.17745 -8.7600451 54.539981 -409.93472 0 Loop time of 0.0374062 on 1 procs for 19 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.932998396 -409.934718183 -409.934718183 Force two-norm initial, final = 0.641034 0.120387 Force max component initial, final = 0.599828 0.0955263 Final line search alpha, max atom move = 7.58822e-07 7.24874e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026685 | 0.026685 | 0.026685 | 0.0 | 71.34 Neigh | 0.0067182 | 0.0067182 | 0.0067182 | 0.0 | 17.96 Comm | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.11 Other | | 0.002649 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19163 ave 19163 max 19163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19163 Ave neighs/atom = 165.198 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 : 25273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25273 -409.91142 -409.91142 217.82683 97.626677 39.385736 516.46807 -409.91142 0 25300 -409.91466 -409.91466 187.79397 43.216733 70.0001 450.16509 -409.91466 0 25305 -409.91501 -409.91501 17.332458 74.272344 -12.340481 -9.9344891 -409.91501 0 Loop time of 0.0558801 on 1 procs for 32 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 = -409.911424629 -409.915009014 -409.915009014 Force two-norm initial, final = 0.474404 0.0808034 Force max component initial, final = 0.443674 0.0638193 Final line search alpha, max atom move = 1.09312e-06 6.9762e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037441 | 0.037441 | 0.037441 | 0.0 | 67.00 Neigh | 0.01226 | 0.01226 | 0.01226 | 0.0 | 21.94 Comm | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 3.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.003989 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25305 -409.90297 -409.90297 123.4595 70.892182 26.192394 273.29393 -409.90297 0 25313 -409.90342 -409.90342 28.911267 -37.106372 -46.327931 170.1681 -409.90342 0 Loop time of 0.0285549 on 1 procs for 8 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.902973371 -409.903423045 -409.903423045 Force two-norm initial, final = 0.255796 0.171652 Force max component initial, final = 0.234824 0.146227 Final line search alpha, max atom move = 2.60874e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021187 | 0.021187 | 0.021187 | 0.0 | 74.20 Neigh | 0.004185 | 0.004185 | 0.004185 | 0.0 | 14.66 Comm | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002192 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 25313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25313 -409.89942 -409.89942 73.641176 -31.29447 -30.105996 282.32399 -409.89942 0 25314 -409.89942 -409.89942 73.641176 -31.29447 -30.105996 282.32399 -409.89942 0 Loop time of 0.014884 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.899423226 -409.899423226 -409.899423226 Force two-norm initial, final = 0.253628 0.253628 Force max component initial, final = 0.242608 0.242608 Final line search alpha, max atom move = 1.57237e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012525 | 0.012525 | 0.012525 | 0.0 | 84.15 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.88 Comm | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.001177 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 25314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25314 -409.90196 -409.90196 57.532587 -16.496931 -41.069392 230.16408 -409.90196 0 25315 -409.90196 -409.90196 57.532587 -16.496931 -41.069392 230.16408 -409.90196 0 Loop time of 0.0152409 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.901964821 -409.901964821 -409.901964821 Force two-norm initial, final = 0.211762 0.211762 Force max component initial, final = 0.197786 0.197786 Final line search alpha, max atom move = 1.9287e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012857 | 0.012857 | 0.012857 | 0.0 | 84.36 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 5.01 Comm | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001159 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 25315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25315 -409.91116 -409.91116 -17.649489 7.0577566 -78.169205 18.162982 -409.91116 0 25317 -409.91118 -409.91118 84.20896 78.529829 131.1012 42.995852 -409.91118 0 Loop time of 0.0186138 on 1 procs for 2 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.911158479 -409.911178772 -409.911178772 Force two-norm initial, final = 0.114571 0.163504 Force max component initial, final = 0.0671727 0.112662 Final line search alpha, max atom move = 2.41228e-07 2.71773e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015765 | 0.015765 | 0.015765 | 0.0 | 84.69 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 4.00 Comm | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Other | | 0.00155 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 25317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25317 -409.92783 -409.92783 -42.859667 112.863 75.69126 -317.13327 -409.92783 0 25348 -409.92983 -409.92983 58.966603 2.6546842 137.79351 36.451612 -409.92983 0 Loop time of 0.0542669 on 1 procs for 31 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.927833423 -409.929828179 -409.929828179 Force two-norm initial, final = 0.337999 0.14065 Force max component initial, final = 0.2725 0.11839 Final line search alpha, max atom move = 5.68677e-07 6.73255e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038512 | 0.038512 | 0.038512 | 0.0 | 70.97 Neigh | 0.0099142 | 0.0099142 | 0.0099142 | 0.0 | 18.27 Comm | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.09 Other | | 0.003848 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 25348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25348 -409.9571 -409.9571 -120.15701 40.163094 77.003018 -477.63715 -409.9571 0 25350 -409.95718 -409.95718 121.04845 158.75027 174.59192 29.803175 -409.95718 0 Loop time of 0.0194819 on 1 procs for 2 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.957096932 -409.95718056 -409.95718056 Force two-norm initial, final = 0.431658 0.232173 Force max component initial, final = 0.410352 0.149964 Final line search alpha, max atom move = 1.16812e-07 1.75175e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016129 | 0.016129 | 0.016129 | 0.0 | 82.79 Neigh | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 5.96 Comm | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.00155 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 25350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25350 -409.99317 -409.99317 -92.817245 186.5391 119.3891 -584.37993 -409.99317 0 25370 -409.99665 -409.99665 78.257052 129.21855 4.2001261 101.35248 -409.99665 0 Loop time of 0.0434551 on 1 procs for 20 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.993173304 -409.996650479 -409.996650479 Force two-norm initial, final = 0.591765 0.152663 Force max component initial, final = 0.501967 0.110964 Final line search alpha, max atom move = 3.28559e-07 3.64584e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032706 | 0.032706 | 0.032706 | 0.0 | 75.26 Neigh | 0.005744 | 0.005744 | 0.005744 | 0.0 | 13.22 Comm | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003466 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25370 -410.0455 -410.0455 -169.41044 145.31962 -29.225875 -624.32505 -410.0455 0 25389 -410.04767 -410.04767 143.92135 243.0869 -65.103628 253.78078 -410.04767 0 Loop time of 0.0458279 on 1 procs for 19 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.045500722 -410.047673842 -410.047673842 Force two-norm initial, final = 0.57919 0.311331 Force max component initial, final = 0.536151 0.217972 Final line search alpha, max atom move = 7.67221e-08 1.67233e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031351 | 0.031351 | 0.031351 | 0.0 | 68.41 Neigh | 0.0095894 | 0.0095894 | 0.0095894 | 0.0 | 20.92 Comm | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.003201 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 25389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25389 -410.10598 -410.10598 -113.93792 273.55874 -80.676243 -534.69626 -410.10598 0 25400 -410.1085 -410.1085 -399.65212 -147.178 -514.03518 -537.7432 -410.1085 0 25415 -410.10974 -410.10974 78.863617 -9.8522414 70.495237 175.94785 -410.10974 0 Loop time of 0.0523851 on 1 procs for 26 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 = -410.105978426 -410.109736369 -410.109736369 Force two-norm initial, final = 0.5569 0.193717 Force max component initial, final = 0.459045 0.151082 Final line search alpha, max atom move = 3.12337e-07 4.71885e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036535 | 0.036535 | 0.036535 | 0.0 | 69.74 Neigh | 0.01017 | 0.01017 | 0.01017 | 0.0 | 19.41 Comm | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003719 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 25415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25415 -410.17513 -410.17513 -160.12171 91.572913 66.660417 -638.59845 -410.17513 0 25439 -410.18021 -410.18021 121.90048 70.584635 171.59386 123.52294 -410.18021 0 Loop time of 0.0547109 on 1 procs for 24 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.1751264 -410.180205184 -410.180205184 Force two-norm initial, final = 0.622438 0.195279 Force max component initial, final = 0.548131 0.147246 Final line search alpha, max atom move = 2.33421e-07 3.43703e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037894 | 0.037894 | 0.037894 | 0.0 | 69.26 Neigh | 0.010585 | 0.010585 | 0.010585 | 0.0 | 19.35 Comm | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.004157 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25439 -410.24837 -410.24837 -102.85207 230.52905 164.87333 -703.95858 -410.24837 0 25447 -410.25067 -410.25067 68.092438 91.842726 60.968759 51.46583 -410.25067 0 Loop time of 0.0300448 on 1 procs for 8 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.248366976 -410.250671255 -410.250671255 Force two-norm initial, final = 0.685581 0.137708 Force max component initial, final = 0.604056 0.0787821 Final line search alpha, max atom move = 4.17874e-07 3.2921e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022435 | 0.022435 | 0.022435 | 0.0 | 74.67 Neigh | 0.0042095 | 0.0042095 | 0.0042095 | 0.0 | 14.01 Comm | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002369 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25447 -410.31314 -410.31314 -164.83621 208.72673 44.376903 -747.61227 -410.31314 0 25462 -410.31835 -410.31835 43.800005 74.632238 -1.1817261 57.949503 -410.31835 0 Loop time of 0.040714 on 1 procs for 15 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.31313898 -410.31834695 -410.31834695 Force two-norm initial, final = 0.705707 0.140377 Force max component initial, final = 0.641406 0.0640033 Final line search alpha, max atom move = 5.96015e-07 3.8147e-08 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029725 | 0.029725 | 0.029725 | 0.0 | 73.01 Neigh | 0.006429 | 0.006429 | 0.006429 | 0.0 | 15.79 Comm | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003119 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25462 -410.37206 -410.37206 -221.20249 69.912502 -28.122851 -705.39713 -410.37206 0 25487 -410.3815 -410.3815 77.608514 177.62129 -52.02892 107.23317 -410.3815 0 Loop time of 0.0593941 on 1 procs for 25 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.372056874 -410.381502693 -410.381502693 Force two-norm initial, final = 0.674975 0.204017 Force max component initial, final = 0.605064 0.152291 Final line search alpha, max atom move = 2.61275e-07 3.979e-08 Iterations, force evaluations = 25 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044111 | 0.044111 | 0.044111 | 0.0 | 74.27 Neigh | 0.0082347 | 0.0082347 | 0.0082347 | 0.0 | 13.86 Comm | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004872 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25487 -410.42808 -410.42808 -217.19711 39.516777 -69.054644 -622.05345 -410.42808 0 25489 -410.42822 -410.42822 149.10945 258.08457 199.09762 -9.8538431 -410.42822 0 Loop time of 0.017987 on 1 procs for 2 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.42808301 -410.428215615 -410.428215615 Force two-norm initial, final = 0.561332 0.322579 Force max component initial, final = 0.533407 0.221242 Final line search alpha, max atom move = 8.313e-08 1.83918e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015232 | 0.015232 | 0.015232 | 0.0 | 84.68 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 4.25 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001434 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25489 -410.45633 -410.45633 -108.64107 33.437314 203.70872 -563.06925 -410.45633 0 25491 -410.45651 -410.45651 191.23303 168.05903 199.28972 206.35035 -410.45651 0 Loop time of 0.0210221 on 1 procs for 2 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456330011 -410.456508335 -410.456508335 Force two-norm initial, final = 0.589098 0.404023 Force max component initial, final = 0.482697 0.176925 Final line search alpha, max atom move = 4.01781e-08 7.10851e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01789 | 0.01789 | 0.01789 | 0.0 | 85.10 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 3.50 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.001756 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25491 -410.4661 -410.4661 12.485546 -71.580225 245.15802 -136.12116 -410.4661 0 25500 -410.4739 -410.4739 -21.426938 731.82307 -648.30375 -147.80013 -410.4739 0 25510 -410.47657 -410.47657 107.79518 94.14445 102.48629 126.75479 -410.47657 0 Loop time of 0.0389168 on 1 procs for 19 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46610009 -410.476570155 -410.476570155 Force two-norm initial, final = 0.437854 0.197872 Force max component initial, final = 0.210116 0.108645 Final line search alpha, max atom move = 2.28698e-07 2.4847e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028099 | 0.028099 | 0.028099 | 0.0 | 72.20 Neigh | 0.0065646 | 0.0065646 | 0.0065646 | 0.0 | 16.87 Comm | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 3.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002801 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25510 -410.46923 -410.46923 22.423132 -145.6836 217.32115 -4.3681581 -410.46923 0 25526 -410.47268 -410.47268 54.776995 40.412023 43.047209 80.871753 -410.47268 0 Loop time of 0.038455 on 1 procs for 16 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469230295 -410.472682667 -410.472682667 Force two-norm initial, final = 0.253602 0.15423 Force max component initial, final = 0.186232 0.0693054 Final line search alpha, max atom move = 2.75209e-07 1.90735e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028465 | 0.028465 | 0.028465 | 0.0 | 74.02 Neigh | 0.0057068 | 0.0057068 | 0.0057068 | 0.0 | 14.84 Comm | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002905 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 25526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25526 -410.44661 -410.44661 55.826434 -199.50179 191.46638 175.51471 -410.44661 0 25534 -410.44759 -410.44759 10.153481 -4.7916418 -6.7387937 41.99088 -410.44759 0 Loop time of 0.028477 on 1 procs for 8 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446609433 -410.44759155 -410.44759155 Force two-norm initial, final = 0.322226 0.0803919 Force max component initial, final = 0.170953 0.0359809 Final line search alpha, max atom move = 1.0602e-06 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02142 | 0.02142 | 0.02142 | 0.0 | 75.22 Neigh | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 13.78 Comm | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.002159 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25534 -410.40715 -410.40715 83.597392 -227.03916 141.13883 336.6925 -410.40715 0 25560 -410.40944 -410.40944 100.51829 174.75057 53.868194 72.936121 -410.40944 0 Loop time of 0.0530081 on 1 procs for 26 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.407149595 -410.409442172 -410.409442172 Force two-norm initial, final = 0.386215 0.177425 Force max component initial, final = 0.288522 0.149793 Final line search alpha, max atom move = 1.99706e-07 2.99144e-08 Iterations, force evaluations = 26 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036228 | 0.036228 | 0.036228 | 0.0 | 68.35 Neigh | 0.011069 | 0.011069 | 0.011069 | 0.0 | 20.88 Comm | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.003689 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 25560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25560 -410.36049 -410.36049 246.39955 8.7164039 186.94732 543.53492 -410.36049 0 25570 -410.3616 -410.3616 74.514355 61.635204 50.219232 111.68863 -410.3616 0 Loop time of 0.0243092 on 1 procs for 10 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.3604864 -410.361599479 -410.361599479 Force two-norm initial, final = 0.518701 0.135558 Force max component initial, final = 0.465769 0.0957024 Final line search alpha, max atom move = 5.98551e-07 5.72827e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018677 | 0.018677 | 0.018677 | 0.0 | 76.83 Neigh | 0.0029986 | 0.0029986 | 0.0029986 | 0.0 | 12.34 Comm | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.00177 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25570 -410.31129 -410.31129 284.27425 -21.526928 160.52492 713.82477 -410.31129 0 25581 -410.31307 -410.31307 134.87521 110.29724 79.688544 214.63983 -410.31307 0 Loop time of 0.0331781 on 1 procs for 11 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.311285955 -410.313068548 -410.313068548 Force two-norm initial, final = 0.649458 0.233502 Force max component initial, final = 0.611784 0.183934 Final line search alpha, max atom move = 2.07395e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022736 | 0.022736 | 0.022736 | 0.0 | 68.53 Neigh | 0.0068579 | 0.0068579 | 0.0068579 | 0.0 | 20.67 Comm | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.002321 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 25581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25581 -410.26727 -410.26727 377.82925 86.021233 162.81877 884.64775 -410.26727 0 25589 -410.26942 -410.26942 85.491225 90.816821 115.24478 50.412075 -410.26942 0 Loop time of 0.0280931 on 1 procs for 8 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 = -410.267265114 -410.269421978 -410.269421978 Force two-norm initial, final = 0.792783 0.183112 Force max component initial, final = 0.758299 0.0988214 Final line search alpha, max atom move = 1.93993e-07 1.91707e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019143 | 0.019143 | 0.019143 | 0.0 | 68.14 Neigh | 0.0060546 | 0.0060546 | 0.0060546 | 0.0 | 21.55 Comm | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.001801 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 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 : 25589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25589 -410.23203 -410.23203 331.86214 103.07962 172.38751 720.1193 -410.23203 0 25600 -410.23503 -410.23503 -164.5901 -145.38101 -206.70597 -141.68331 -410.23503 0 25607 -410.23569 -410.23569 24.654673 5.5662026 -8.9087894 77.306604 -410.23569 0 Loop time of 0.0437212 on 1 procs for 18 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.23203293 -410.235691468 -410.235691468 Force two-norm initial, final = 0.656038 0.0810247 Force max component initial, final = 0.617434 0.0662794 Final line search alpha, max atom move = 1.15315e-06 7.64304e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028052 | 0.028052 | 0.028052 | 0.0 | 64.16 Neigh | 0.011018 | 0.011018 | 0.011018 | 0.0 | 25.20 Comm | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 3.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.002938 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 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 : 25607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25607 -410.20741 -410.20741 254.47384 47.485729 25.751294 690.1845 -410.20741 0 25615 -410.20882 -410.20882 -62.435654 -73.880512 -76.793592 -36.632859 -410.20882 0 Loop time of 0.0306489 on 1 procs for 8 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.2074109 -410.208824053 -410.208824053 Force two-norm initial, final = 0.617604 0.119562 Force max component initial, final = 0.591922 0.0658829 Final line search alpha, max atom move = 6.10687e-07 4.02338e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021739 | 0.021739 | 0.021739 | 0.0 | 70.93 Neigh | 0.0054731 | 0.0054731 | 0.0054731 | 0.0 | 17.86 Comm | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002277 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 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 : 25615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25615 -410.18977 -410.18977 135.58964 -11.345171 -57.433711 475.5478 -410.18977 0 25620 -410.18988 -410.18988 62.908557 -12.674393 -8.6852241 210.08529 -410.18988 0 Loop time of 0.0210419 on 1 procs for 5 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.189767812 -410.189877548 -410.189877548 Force two-norm initial, final = 0.432891 0.223477 Force max component initial, final = 0.407952 0.180207 Final line search alpha, max atom move = 2.11684e-07 3.8147e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016532 | 0.016532 | 0.016532 | 0.0 | 78.57 Neigh | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 10.79 Comm | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.00153 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25620 -410.17948 -410.17948 207.04057 45.555918 4.8070669 570.75873 -410.17948 0 25644 -410.18402 -410.18402 23.076066 34.890094 14.771876 19.566229 -410.18402 0 Loop time of 0.054333 on 1 procs for 24 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.179481137 -410.184024943 -410.184024943 Force two-norm initial, final = 0.530933 0.0811052 Force max component initial, final = 0.489657 0.0299374 Final line search alpha, max atom move = 1.27422e-06 3.8147e-08 Iterations, force evaluations = 24 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040033 | 0.040033 | 0.040033 | 0.0 | 73.68 Neigh | 0.0078444 | 0.0078444 | 0.0078444 | 0.0 | 14.44 Comm | 0.0020685 | 0.0020685 | 0.0020685 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.004341 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25644 -410.18442 -410.18442 79.416188 70.098461 22.123526 146.02658 -410.18442 0 25645 -410.18442 -410.18442 79.416188 70.098461 22.123526 146.02658 -410.18442 0 Loop time of 0.0144119 on 1 procs for 1 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.184419402 -410.184419402 -410.184419402 Force two-norm initial, final = 0.159897 0.159897 Force max component initial, final = 0.1253 0.1253 Final line search alpha, max atom move = 3.04444e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011986 | 0.011986 | 0.011986 | 0.0 | 83.17 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 5.56 Comm | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.09 Other | | 0.00117 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 25645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25645 -410.19362 -410.19362 51.514815 68.76523 29.201874 56.577342 -410.19362 0 25646 -410.19362 -410.19362 51.514815 68.76523 29.201874 56.577342 -410.19362 0 Loop time of 0.0143569 on 1 procs for 1 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.19361675 -410.19361675 -410.19361675 Force two-norm initial, final = 0.114436 0.114436 Force max component initial, final = 0.0590051 0.0590051 Final line search alpha, max atom move = 6.46503e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012011 | 0.012011 | 0.012011 | 0.0 | 83.66 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 5.30 Comm | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.001132 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25646 -410.21061 -410.21061 -45.590624 44.833882 35.524987 -217.13074 -410.21061 0 25648 -410.21066 -410.21066 90.295971 79.870101 79.897703 111.12011 -410.21066 0 Loop time of 0.0160911 on 1 procs for 2 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.210606732 -410.2106649 -410.2106649 Force two-norm initial, final = 0.234114 0.189003 Force max component initial, final = 0.186312 0.095354 Final line search alpha, max atom move = 2.10768e-07 2.00975e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01355 | 0.01355 | 0.01355 | 0.0 | 84.21 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 4.54 Comm | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.00131 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25648 -410.23403 -410.23403 -51.38568 58.98904 78.334778 -291.48086 -410.23403 0 25667 -410.23628 -410.23628 56.550329 75.039472 75.422075 19.18944 -410.23628 0 Loop time of 0.0402 on 1 procs for 19 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.234025477 -410.236277629 -410.236277629 Force two-norm initial, final = 0.352839 0.107594 Force max component initial, final = 0.250084 0.0646999 Final line search alpha, max atom move = 5.89599e-07 3.8147e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027473 | 0.027473 | 0.027473 | 0.0 | 68.34 Neigh | 0.008276 | 0.008276 | 0.008276 | 0.0 | 20.59 Comm | 0.001549 | 0.001549 | 0.001549 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.00287 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25667 -410.26714 -410.26714 -113.05407 74.506642 55.337561 -469.00643 -410.26714 0 25679 -410.26892 -410.26892 62.634838 31.511632 111.92334 44.469541 -410.26892 0 Loop time of 0.0330939 on 1 procs for 12 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.267135604 -410.268924113 -410.268924113 Force two-norm initial, final = 0.438339 0.113472 Force max component initial, final = 0.402351 0.0959996 Final line search alpha, max atom move = 6.19754e-07 5.94961e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02417 | 0.02417 | 0.02417 | 0.0 | 73.04 Neigh | 0.0051837 | 0.0051837 | 0.0051837 | 0.0 | 15.66 Comm | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.13 Other | | 0.002514 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25679 -410.30662 -410.30662 -125.97939 45.88908 65.770611 -489.59786 -410.30662 0 25688 -410.30778 -410.30778 60.03402 92.468296 96.548314 -8.9145512 -410.30778 0 Loop time of 0.031178 on 1 procs for 9 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.306617823 -410.307783344 -410.307783344 Force two-norm initial, final = 0.455592 0.132762 Force max component initial, final = 0.419952 0.0827971 Final line search alpha, max atom move = 6.21279e-07 5.14401e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020669 | 0.020669 | 0.020669 | 0.0 | 66.29 Neigh | 0.0071943 | 0.0071943 | 0.0071943 | 0.0 | 23.07 Comm | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002085 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 16 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 : 25688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25688 -410.34969 -410.34969 -135.47242 118.96175 24.355545 -549.73457 -410.34969 0 25700 -410.35276 -410.35276 19.762205 33.707679 -40.07253 65.651465 -410.35276 0 25701 -410.35276 -410.35276 19.762205 33.707679 -40.07253 65.651465 -410.35276 0 Loop time of 0.0291388 on 1 procs for 13 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.349690598 -410.352759061 -410.352759061 Force two-norm initial, final = 0.524592 0.0973465 Force max component initial, final = 0.471464 0.0563136 Final line search alpha, max atom move = 7.50213e-07 4.22472e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021523 | 0.021523 | 0.021523 | 0.0 | 73.86 Neigh | 0.0044773 | 0.0044773 | 0.0044773 | 0.0 | 15.37 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 3.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002076 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25701 -410.39764 -410.39764 -157.1127 108.72455 -138.11089 -441.95176 -410.39764 0 25713 -410.39934 -410.39934 37.461057 37.913437 30.47259 43.997144 -410.39934 0 Loop time of 0.03108 on 1 procs for 12 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.397641125 -410.399341576 -410.399341576 Force two-norm initial, final = 0.444736 0.105941 Force max component initial, final = 0.378978 0.0377301 Final line search alpha, max atom move = 1.01105e-06 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022062 | 0.022062 | 0.022062 | 0.0 | 70.98 Neigh | 0.0056999 | 0.0056999 | 0.0056999 | 0.0 | 18.34 Comm | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002158 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25713 -410.44131 -410.44131 -95.949818 181.34026 -88.836412 -380.35331 -410.44131 0 25716 -410.4414 -410.4414 77.151108 131.63414 52.722905 47.096282 -410.4414 0 Loop time of 0.0204129 on 1 procs for 3 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.441311721 -410.441398736 -410.441398736 Force two-norm initial, final = 0.382 0.160804 Force max component initial, final = 0.326106 0.112832 Final line search alpha, max atom move = 3.38086e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016767 | 0.016767 | 0.016767 | 0.0 | 82.14 Neigh | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 5.75 Comm | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001778 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25716 -410.47208 -410.47208 -3.0795761 299.38809 -71.493397 -237.13342 -410.47208 0 25718 -410.47215 -410.47215 6.3770794 -55.687779 -29.179737 103.99875 -410.47215 0 Loop time of 0.0167718 on 1 procs for 2 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.472080788 -410.472147579 -410.472147579 Force two-norm initial, final = 0.368581 0.187861 Force max component initial, final = 0.256656 0.0891737 Final line search alpha, max atom move = 2.22701e-07 1.98591e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014865 | 0.014865 | 0.014865 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001411 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25718 -410.48726 -410.48726 -9.8168092 117.50629 -139.15425 -7.8024677 -410.48726 0 25719 -410.48726 -410.48726 -9.8168092 117.50629 -139.15425 -7.8024677 -410.48726 0 Loop time of 0.0153918 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487260126 -410.487260126 -410.487260126 Force two-norm initial, final = 0.237865 0.237865 Force max component initial, final = 0.119292 0.119292 Final line search alpha, max atom move = 1.5989e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013645 | 0.013645 | 0.013645 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.13 Other | | 0.001295 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 25719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25719 -410.48398 -410.48398 60.338308 304.84112 -211.73796 87.91176 -410.48398 0 25721 -410.48398 -410.48398 56.126804 295.95066 -210.57886 83.008614 -410.48398 0 Loop time of 0.0226371 on 1 procs for 2 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.483977742 -410.483980228 -410.483980228 Force two-norm initial, final = 0.359531 0.352646 Force max component initial, final = 0.261329 0.253707 Final line search alpha, max atom move = 7.51793e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019712 | 0.019712 | 0.019712 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002252 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25721 -410.46097 -410.46097 215.62468 487.98884 -238.95584 397.84105 -410.46097 0 25722 -410.46097 -410.46097 215.62468 487.98884 -238.95584 397.84105 -410.46097 0 Loop time of 0.0171409 on 1 procs for 1 steps with 116 atoms 116.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460968214 -410.460968214 -410.460968214 Force two-norm initial, final = 0.583867 0.583867 Force max component initial, final = 0.418335 0.418335 Final line search alpha, max atom move = 2.27969e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015147 | 0.015147 | 0.015147 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001494 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25722 -410.4181 -410.4181 435.00492 629.43313 -235.64526 911.22687 -410.4181 0 25726 -410.41825 -410.41825 105.79663 122.74291 108.79188 85.855101 -410.41825 0 Loop time of 0.0217991 on 1 procs for 4 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.418098228 -410.418245633 -410.418245633 Force two-norm initial, final = 0.983067 0.218696 Force max component initial, final = 0.781162 0.105218 Final line search alpha, max atom move = 1.26085e-07 1.32664e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017744 | 0.017744 | 0.017744 | 0.0 | 81.40 Neigh | 0.001472 | 0.001472 | 0.001472 | 0.0 | 6.75 Comm | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001866 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25726 -410.35674 -410.35674 342.82132 145.95474 122.797 759.71221 -410.35674 0 25727 -410.35674 -410.35674 342.82132 145.95474 122.797 759.71221 -410.35674 0 Loop time of 0.01599 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.356738278 -410.356738278 -410.356738278 Force two-norm initial, final = 0.752811 0.752811 Force max component initial, final = 0.65143 0.65143 Final line search alpha, max atom move = 1.46397e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013423 | 0.013423 | 0.013423 | 0.0 | 83.95 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 4.63 Comm | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.14 Other | | 0.0013 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 25727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25727 -410.27824 -410.27824 568.04019 16.622229 130.40415 1557.0942 -410.27824 0 25738 -410.29216 -410.29216 124.13798 57.889444 -26.545911 341.07042 -410.29216 0 Loop time of 0.02634 on 1 procs for 11 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.278239477 -410.292159345 -410.292159345 Force two-norm initial, final = 1.45865 0.30693 Force max component initial, final = 1.33516 0.292405 Final line search alpha, max atom move = 1.30459e-07 3.8147e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018783 | 0.018783 | 0.018783 | 0.0 | 71.31 Neigh | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 17.38 Comm | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.001941 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 25738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25738 -410.21149 -410.21149 322.15198 -162.99014 -26.536997 1155.9831 -410.21149 0 25749 -410.21563 -410.21563 100.44888 104.93127 104.45324 91.962115 -410.21563 0 Loop time of 0.0275111 on 1 procs for 11 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.211486052 -410.215631369 -410.215631369 Force two-norm initial, final = 1.04473 0.200358 Force max component initial, final = 0.991575 0.0900511 Final line search alpha, max atom move = 2.11807e-07 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020065 | 0.020065 | 0.020065 | 0.0 | 72.94 Neigh | 0.0043981 | 0.0043981 | 0.0043981 | 0.0 | 15.99 Comm | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002048 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25749 -410.13382 -410.13382 303.61155 -115.2582 94.814523 931.27833 -410.13382 0 25776 -410.14152 -410.14152 29.004827 41.041947 36.344611 9.6279216 -410.14152 0 Loop time of 0.051774 on 1 procs for 27 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 = -410.133824126 -410.14151982 -410.14151982 Force two-norm initial, final = 0.849664 0.063887 Force max component initial, final = 0.798994 0.0352295 Final line search alpha, max atom move = 2.27749e-06 8.02349e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033956 | 0.033956 | 0.033956 | 0.0 | 65.59 Neigh | 0.012056 | 0.012056 | 0.012056 | 0.0 | 23.29 Comm | 0.0020437 | 0.0020437 | 0.0020437 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.07 Other | | 0.003682 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25776 -410.16904 -410.16904 -102.66059 -5.2895057 105.69357 -408.38584 -410.16904 0 25778 -410.16913 -410.16913 108.51787 122.32105 166.52922 36.703354 -410.16913 0 Loop time of 0.023428 on 1 procs for 2 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.169044532 -410.169134578 -410.169134578 Force two-norm initial, final = 0.375142 0.204936 Force max component initial, final = 0.350473 0.142884 Final line search alpha, max atom move = 2.34279e-07 3.34747e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019295 | 0.019295 | 0.019295 | 0.0 | 82.36 Neigh | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 4.91 Comm | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002212 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 25778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25778 -410.09859 -410.09859 317.01104 0.13285252 143.92648 806.97379 -410.09859 0 25792 -410.09968 -410.09968 88.815099 53.212885 187.95768 25.274734 -410.09968 0 Loop time of 0.033524 on 1 procs for 14 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.098587953 -410.099680045 -410.099680045 Force two-norm initial, final = 0.714631 0.180499 Force max component initial, final = 0.692429 0.161328 Final line search alpha, max atom move = 2.04982e-07 3.30693e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0244 | 0.0244 | 0.0244 | 0.0 | 72.78 Neigh | 0.0053499 | 0.0053499 | 0.0053499 | 0.0 | 15.96 Comm | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002528 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 25792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25792 -410.03506 -410.03506 319.31478 -10.32451 170.87192 797.39692 -410.03506 0 25800 -410.03777 -410.03777 -13.988083 17.201386 25.675505 -84.841141 -410.03777 0 25829 -410.04045 -410.04045 48.854635 128.42535 49.61045 -31.471897 -410.04045 0 Loop time of 0.0652878 on 1 procs for 37 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.035060144 -410.040446776 -410.040446776 Force two-norm initial, final = 0.74306 0.127722 Force max component initial, final = 0.684348 0.11027 Final line search alpha, max atom move = 6.78151e-07 7.47798e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046215 | 0.046215 | 0.046215 | 0.0 | 70.79 Neigh | 0.011476 | 0.011476 | 0.011476 | 0.0 | 17.58 Comm | 0.0023813 | 0.0023813 | 0.0023813 | 0.0 | 3.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.07 Other | | 0.005143 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25829 -409.98962 -409.98962 276.11474 98.46611 56.490395 673.38771 -409.98962 0 25869 -409.99443 -409.99443 23.0349 76.855513 2.9774428 -10.728257 -409.99443 0 Loop time of 0.077888 on 1 procs for 40 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.989615565 -409.994428179 -409.994428179 Force two-norm initial, final = 0.617969 0.0782327 Force max component initial, final = 0.578092 0.066001 Final line search alpha, max atom move = 1.17358e-06 7.74574e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049323 | 0.049323 | 0.049323 | 0.0 | 63.33 Neigh | 0.019921 | 0.019921 | 0.019921 | 0.0 | 25.58 Comm | 0.0029979 | 0.0029979 | 0.0029979 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.08 Other | | 0.005586 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25869 -409.95851 -409.95851 228.10668 61.70794 37.62299 584.9891 -409.95851 0 25892 -409.95956 -409.95956 73.536393 11.387289 8.9965511 200.22534 -409.95956 0 Loop time of 0.0576601 on 1 procs for 23 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 = -409.958507551 -409.959556626 -409.959556626 Force two-norm initial, final = 0.526535 0.183133 Force max component initial, final = 0.502352 0.171938 Final line search alpha, max atom move = 0.0145401 0.0025 Iterations, force evaluations = 23 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034476 | 0.034476 | 0.034476 | 0.0 | 59.79 Neigh | 0.01693 | 0.01693 | 0.01693 | 0.0 | 29.36 Comm | 0.0024707 | 0.0024707 | 0.0024707 | 0.0 | 4.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.003752 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 25892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25892 -409.93551 -409.93551 247.90227 15.864773 54.048099 673.79394 -409.93551 0 25900 -409.93682 -409.93682 16.41886 -1.1523218 -1.2083146 51.617217 -409.93682 0 25906 -409.93724 -409.93724 50.634989 30.433664 49.261919 72.209385 -409.93724 0 Loop time of 0.0379779 on 1 procs for 14 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.935509444 -409.937241406 -409.937241406 Force two-norm initial, final = 0.595186 0.116341 Force max component initial, final = 0.578707 0.0620112 Final line search alpha, max atom move = 6.15163e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024467 | 0.024467 | 0.024467 | 0.0 | 64.42 Neigh | 0.0093143 | 0.0093143 | 0.0093143 | 0.0 | 24.53 Comm | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 3.95 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002644 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 25906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25906 -409.92411 -409.92411 174.60632 51.040881 88.055493 384.7226 -409.92411 0 25913 -409.92503 -409.92503 25.357105 49.424201 30.54375 -3.8966369 -409.92503 0 Loop time of 0.030829 on 1 procs for 7 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.924109125 -409.925028501 -409.925028501 Force two-norm initial, final = 0.372507 0.08429 Force max component initial, final = 0.330494 0.0424655 Final line search alpha, max atom move = 1.09265e-06 4.64e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02378 | 0.02378 | 0.02378 | 0.0 | 77.14 Neigh | 0.0032771 | 0.0032771 | 0.0032771 | 0.0 | 10.63 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002696 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 25913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25913 -409.92085 -409.92085 80.825542 70.81301 48.037905 123.62571 -409.92085 0 25914 -409.92085 -409.92085 80.825542 70.81301 48.037905 123.62571 -409.92085 0 Loop time of 0.022464 on 1 procs for 1 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.920845187 -409.920845187 -409.920845187 Force two-norm initial, final = 0.151737 0.151737 Force max component initial, final = 0.106215 0.106215 Final line search alpha, max atom move = 3.59147e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01839 | 0.01839 | 0.01839 | 0.0 | 81.86 Neigh | 0.001188 | 0.001188 | 0.001188 | 0.0 | 5.29 Comm | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002163 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 25914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25914 -409.92411 -409.92411 60.271156 82.374619 36.596323 61.842526 -409.92411 0 25915 -409.92411 -409.92411 60.271156 82.374619 36.596323 61.842526 -409.92411 0 Loop time of 0.015404 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.924110759 -409.924110759 -409.924110759 Force two-norm initial, final = 0.1187 0.1187 Force max component initial, final = 0.0707737 0.0707737 Final line search alpha, max atom move = 5.38999e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013649 | 0.013649 | 0.013649 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.00131 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 25915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25915 -409.93489 -409.93489 -31.1978 88.413767 -1.5505559 -180.45661 -409.93489 0 25929 -409.93544 -409.93544 48.773391 69.284695 2.8246633 74.210813 -409.93544 0 Loop time of 0.0269339 on 1 procs for 14 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.934894677 -409.935443504 -409.935443504 Force two-norm initial, final = 0.186386 0.108374 Force max component initial, final = 0.155043 0.0637645 Final line search alpha, max atom move = 5.87581e-07 3.74668e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021832 | 0.021832 | 0.021832 | 0.0 | 81.06 Neigh | 0.0022507 | 0.0022507 | 0.0022507 | 0.0 | 8.36 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002005 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18210 ave 18210 max 18210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18210 Ave neighs/atom = 156.983 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 : 25929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25929 -409.95432 -409.95432 -96.188572 83.221381 -51.452013 -320.33508 -409.95432 0 25936 -409.95498 -409.95498 45.620392 66.680012 32.134591 38.046572 -409.95498 0 Loop time of 0.026443 on 1 procs for 7 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.954322686 -409.954981223 -409.954981223 Force two-norm initial, final = 0.315418 0.0872555 Force max component initial, final = 0.275205 0.0572744 Final line search alpha, max atom move = 9.89658e-07 5.66821e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020202 | 0.020202 | 0.020202 | 0.0 | 76.40 Neigh | 0.0032136 | 0.0032136 | 0.0032136 | 0.0 | 12.15 Comm | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.00212 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25936 -409.98363 -409.98363 -138.29425 92.043793 -22.052985 -484.87357 -409.98363 0 25950 -409.98512 -409.98512 29.114521 25.9987 16.165305 45.179559 -409.98512 0 Loop time of 0.0305171 on 1 procs for 14 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.983631158 -409.985115782 -409.985115782 Force two-norm initial, final = 0.446581 0.068063 Force max component initial, final = 0.416504 0.0388131 Final line search alpha, max atom move = 1.86672e-06 7.2453e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021115 | 0.021115 | 0.021115 | 0.0 | 69.19 Neigh | 0.006305 | 0.006305 | 0.006305 | 0.0 | 20.66 Comm | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.001952 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25950 -410.02431 -410.02431 -182.04787 54.060826 -22.43222 -577.7722 -410.02431 0 25967 -410.02654 -410.02654 87.619503 35.37676 80.950291 146.53146 -410.02654 0 Loop time of 0.0482831 on 1 procs for 17 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.024312168 -410.026543198 -410.026543198 Force two-norm initial, final = 0.534112 0.157284 Force max component initial, final = 0.496216 0.12586 Final line search alpha, max atom move = 3.03089e-07 3.8147e-08 Iterations, force evaluations = 17 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035111 | 0.035111 | 0.035111 | 0.0 | 72.72 Neigh | 0.0075455 | 0.0075455 | 0.0075455 | 0.0 | 15.63 Comm | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003851 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 25967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25967 -410.07613 -410.07613 -142.62744 57.499745 65.822987 -551.20505 -410.07613 0 25987 -410.07981 -410.07981 56.987096 76.369988 -8.1035688 102.69487 -410.07981 0 Loop time of 0.043771 on 1 procs for 20 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 = -410.076132504 -410.079812752 -410.079812752 Force two-norm initial, final = 0.525311 0.120521 Force max component initial, final = 0.473275 0.0881862 Final line search alpha, max atom move = 4.66788e-07 4.11643e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029794 | 0.029794 | 0.029794 | 0.0 | 68.07 Neigh | 0.0093424 | 0.0093424 | 0.0093424 | 0.0 | 21.34 Comm | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.002963 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 25987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25987 -410.1394 -410.1394 -175.76939 123.75397 -2.4281871 -648.63394 -410.1394 0 26000 -410.14239 -410.14239 -10.77609 59.411416 -79.346257 -12.393428 -410.14239 0 26014 -410.14275 -410.14275 41.049147 77.636334 26.029799 19.481308 -410.14275 0 Loop time of 0.0472841 on 1 procs for 27 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.139404161 -410.142748497 -410.142748497 Force two-norm initial, final = 0.597863 0.0899805 Force max component initial, final = 0.556802 0.0666232 Final line search alpha, max atom move = 1.14516e-06 7.62939e-08 Iterations, force evaluations = 27 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035496 | 0.035496 | 0.035496 | 0.0 | 75.07 Neigh | 0.0068061 | 0.0068061 | 0.0068061 | 0.0 | 14.39 Comm | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 3.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003298 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26014 -410.20776 -410.20776 -171.01337 194.50334 38.104691 -745.64814 -410.20776 0 26034 -410.21149 -410.21149 116.96778 65.052913 156.5043 129.34611 -410.21149 0 Loop time of 0.0471931 on 1 procs for 20 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.207761691 -410.211492811 -410.211492811 Force two-norm initial, final = 0.68945 0.193418 Force max component initial, final = 0.639938 0.134286 Final line search alpha, max atom move = 2.68741e-07 3.6088e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034618 | 0.034618 | 0.034618 | 0.0 | 73.35 Neigh | 0.0071509 | 0.0071509 | 0.0071509 | 0.0 | 15.15 Comm | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003739 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26034 -410.27689 -410.27689 -79.437713 231.06118 159.13639 -628.51072 -410.27689 0 26055 -410.28013 -410.28013 22.625492 81.588015 36.133783 -49.845322 -410.28013 0 Loop time of 0.0472929 on 1 procs for 21 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.276887302 -410.280132091 -410.280132091 Force two-norm initial, final = 0.618364 0.103539 Force max component initial, final = 0.539264 0.0699835 Final line search alpha, max atom move = 1.09017e-06 7.62939e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032201 | 0.032201 | 0.032201 | 0.0 | 68.09 Neigh | 0.0099819 | 0.0099819 | 0.0099819 | 0.0 | 21.11 Comm | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.003324 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26055 -410.33958 -410.33958 -189.45431 197.89046 19.009322 -785.2627 -410.33958 0 26066 -410.342 -410.342 25.068543 24.061192 12.506919 38.637518 -410.342 0 Loop time of 0.0344629 on 1 procs for 11 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.339583618 -410.34199745 -410.34199745 Force two-norm initial, final = 0.721255 0.113476 Force max component initial, final = 0.673677 0.034045 Final line search alpha, max atom move = 5.75266e-07 1.95849e-08 Iterations, force evaluations = 11 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026031 | 0.026031 | 0.026031 | 0.0 | 75.53 Neigh | 0.0047057 | 0.0047057 | 0.0047057 | 0.0 | 13.65 Comm | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002478 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26066 -410.39127 -410.39127 -214.85635 19.999917 -18.665189 -645.90378 -410.39127 0 26070 -410.39139 -410.39139 47.732633 88.483264 75.329936 -20.615301 -410.39139 0 Loop time of 0.0242281 on 1 procs for 4 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.391269929 -410.39139459 -410.39139459 Force two-norm initial, final = 0.587427 0.218377 Force max component initial, final = 0.554013 0.0758751 Final line search alpha, max atom move = 2.5138e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020595 | 0.020595 | 0.020595 | 0.0 | 85.01 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 3.18 Comm | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.12 Other | | 0.002105 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26070 -410.42473 -410.42473 -188.209 -31.498886 45.172533 -578.30066 -410.42473 0 26087 -410.4359 -410.4359 -27.335749 122.90715 -84.018837 -120.89556 -410.4359 0 Loop time of 0.039171 on 1 procs for 17 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.424733048 -410.435897573 -410.435897573 Force two-norm initial, final = 0.593106 0.2262 Force max component initial, final = 0.495931 0.105379 Final line search alpha, max atom move = 1.65159e-07 1.74043e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027737 | 0.027737 | 0.027737 | 0.0 | 70.81 Neigh | 0.0072792 | 0.0072792 | 0.0072792 | 0.0 | 18.58 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002696 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26087 -410.45739 -410.45739 -231.47658 -57.42053 -76.006103 -561.00312 -410.45739 0 26090 -410.45751 -410.45751 49.287013 65.91582 60.431608 21.513612 -410.45751 0 Loop time of 0.025425 on 1 procs for 3 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457388153 -410.457507554 -410.457507554 Force two-norm initial, final = 0.532816 0.226791 Force max component initial, final = 0.481001 0.0565015 Final line search alpha, max atom move = 1.68787e-07 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020938 | 0.020938 | 0.020938 | 0.0 | 82.35 Neigh | 0.001492 | 0.001492 | 0.001492 | 0.0 | 5.87 Comm | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002199 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26090 -410.46012 -410.46012 -66.874288 -115.95997 115.26933 -199.93222 -410.46012 0 26100 -410.46317 -410.46317 -93.883981 -39.398529 385.00939 -627.26281 -410.46317 0 26139 -410.47047 -410.47047 130.72909 162.16905 117.84423 112.174 -410.47047 0 Loop time of 0.077148 on 1 procs for 49 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460124198 -410.470468375 -410.470468375 Force two-norm initial, final = 0.329719 0.256427 Force max component initial, final = 0.171384 0.138992 Final line search alpha, max atom move = 1.0436e-07 1.45052e-08 Iterations, force evaluations = 49 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053936 | 0.053936 | 0.053936 | 0.0 | 69.91 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 18.41 Comm | 0.0033963 | 0.0033963 | 0.0033963 | 0.0 | 4.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.12 Other | | 0.005498 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26139 -410.45485 -410.45485 98.584677 -25.207478 226.72997 94.231543 -410.45485 0 26153 -410.456 -410.456 59.792931 245.22504 -137.62264 71.776394 -410.456 0 Loop time of 0.0277221 on 1 procs for 14 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454852003 -410.455999354 -410.455999354 Force two-norm initial, final = 0.257392 0.262843 Force max component initial, final = 0.194313 0.210221 Final line search alpha, max atom move = 9.82968e-08 2.0664e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024696 | 0.024696 | 0.024696 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002248 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 26153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26153 -410.42239 -410.42239 94.598926 33.153601 -8.9679102 259.61109 -410.42239 0 26169 -410.42239 -410.42239 56.50461 4.8116091 -31.87207 196.57429 -410.42239 0 Loop time of 0.0610392 on 1 procs for 16 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.42238552 -410.422387452 -410.422387452 Force two-norm initial, final = 0.237872 0.188004 Force max component initial, final = 0.222498 0.168473 Final line search alpha, max atom move = 2.26428e-07 3.8147e-08 Iterations, force evaluations = 16 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040953 | 0.040953 | 0.040953 | 0.0 | 67.09 Neigh | 0.013354 | 0.013354 | 0.013354 | 0.0 | 21.88 Comm | 0.0024426 | 0.0024426 | 0.0024426 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.00424 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 26169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26169 -410.37438 -410.37438 143.07691 -223.01424 89.652302 562.59266 -410.37438 0 26184 -410.37613 -410.37613 40.447558 38.44255 45.420251 37.479874 -410.37613 0 Loop time of 0.0346589 on 1 procs for 15 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.374377538 -410.376128891 -410.376128891 Force two-norm initial, final = 0.551395 0.0784761 Force max component initial, final = 0.48218 0.0389311 Final line search alpha, max atom move = 9.76127e-07 3.80017e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024956 | 0.024956 | 0.024956 | 0.0 | 72.00 Neigh | 0.0059755 | 0.0059755 | 0.0059755 | 0.0 | 17.24 Comm | 0.001229 | 0.001229 | 0.001229 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.00247 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 26184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26184 -410.32096 -410.32096 183.81259 -140.48929 142.23186 549.6952 -410.32096 0 26197 -410.32264 -410.32264 42.571271 79.007875 192.60594 -143.9 -410.32264 0 Loop time of 0.0358911 on 1 procs for 13 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.320960715 -410.322638214 -410.322638214 Force two-norm initial, final = 0.536317 0.227777 Force max component initial, final = 0.471172 0.165127 Final line search alpha, max atom move = 2.3085e-07 3.81194e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026859 | 0.026859 | 0.026859 | 0.0 | 74.83 Neigh | 0.0048685 | 0.0048685 | 0.0048685 | 0.0 | 13.56 Comm | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.002862 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 26197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26197 -410.2674 -410.2674 239.18511 -19.586674 263.1214 474.0206 -410.2674 0 26200 -410.26753 -410.26753 263.23168 482.30802 227.13538 80.251646 -410.26753 0 26224 -410.27066 -410.27066 28.27907 30.873246 29.258027 24.705936 -410.27066 0 Loop time of 0.057909 on 1 procs for 27 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.267403484 -410.270658248 -410.270658248 Force two-norm initial, final = 0.499044 0.0554112 Force max component initial, final = 0.406362 0.0264745 Final line search alpha, max atom move = 2.07458e-06 5.49235e-08 Iterations, force evaluations = 27 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038205 | 0.038205 | 0.038205 | 0.0 | 65.97 Neigh | 0.013377 | 0.013377 | 0.013377 | 0.0 | 23.10 Comm | 0.0022426 | 0.0022426 | 0.0022426 | 0.0 | 3.87 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.004029 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26224 -410.22177 -410.22177 251.43496 -5.788282 73.983593 686.10956 -410.22177 0 26243 -410.22359 -410.22359 16.440088 -30.439009 -29.485016 109.24429 -410.22359 0 Loop time of 0.043335 on 1 procs for 19 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.221772346 -410.223591437 -410.223591437 Force two-norm initial, final = 0.617089 0.115756 Force max component initial, final = 0.588295 0.0936628 Final line search alpha, max atom move = 8.1456e-07 7.62939e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029394 | 0.029394 | 0.029394 | 0.0 | 67.83 Neigh | 0.009315 | 0.009315 | 0.009315 | 0.0 | 21.50 Comm | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.002986 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26243 -410.18277 -410.18277 242.63945 -35.044558 -8.309702 771.27261 -410.18277 0 26272 -410.18642 -410.18642 21.590636 36.890502 31.569963 -3.6885549 -410.18642 0 Loop time of 0.0566559 on 1 procs for 29 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 = -410.182767452 -410.186424039 -410.186424039 Force two-norm initial, final = 0.688246 0.0720745 Force max component initial, final = 0.661457 0.0316475 Final line search alpha, max atom move = 1.20537e-06 3.8147e-08 Iterations, force evaluations = 29 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036123 | 0.036123 | 0.036123 | 0.0 | 63.76 Neigh | 0.014521 | 0.014521 | 0.014521 | 0.0 | 25.63 Comm | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.06 Other | | 0.003714 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 26272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26272 -410.15614 -410.15614 229.46921 63.380442 32.792075 592.23512 -410.15614 0 26281 -410.15769 -410.15769 69.155464 52.935329 57.219152 97.311912 -410.15769 0 Loop time of 0.033711 on 1 procs for 9 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.156141265 -410.157688244 -410.157688244 Force two-norm initial, final = 0.544286 0.140307 Force max component initial, final = 0.50802 0.083466 Final line search alpha, max atom move = 3.45771e-07 2.88601e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024009 | 0.024009 | 0.024009 | 0.0 | 71.22 Neigh | 0.005887 | 0.005887 | 0.005887 | 0.0 | 17.46 Comm | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.002586 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26281 -410.13748 -410.13748 247.39822 104.24208 48.167511 589.78508 -410.13748 0 26300 -410.14082 -410.14082 -79.059257 -12.524513 -157.75785 -66.895404 -410.14082 0 26303 -410.14086 -410.14086 90.448095 59.41456 121.68602 90.243699 -410.14086 0 Loop time of 0.0445359 on 1 procs for 22 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 = -410.137483467 -410.140863059 -410.140863059 Force two-norm initial, final = 0.5369 0.155941 Force max component initial, final = 0.505999 0.104431 Final line search alpha, max atom move = 3.74535e-07 3.91131e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029548 | 0.029548 | 0.029548 | 0.0 | 66.35 Neigh | 0.010167 | 0.010167 | 0.010167 | 0.0 | 22.83 Comm | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 3.85 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003053 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26303 -410.1317 -410.1317 209.85074 115.71513 112.70218 401.1349 -410.1317 0 26322 -410.13325 -410.13325 104.53168 158.0776 123.54093 31.976516 -410.13325 0 Loop time of 0.046592 on 1 procs for 19 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.131698682 -410.133248144 -410.133248144 Force two-norm initial, final = 0.380592 0.182581 Force max component initial, final = 0.344206 0.135663 Final line search alpha, max atom move = 2.44064e-07 3.31104e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032735 | 0.032735 | 0.032735 | 0.0 | 70.26 Neigh | 0.0085146 | 0.0085146 | 0.0085146 | 0.0 | 18.27 Comm | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003563 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26322 -410.1338 -410.1338 148.34804 189.97979 125.47744 129.5869 -410.1338 0 26323 -410.1338 -410.1338 148.34804 189.97979 125.47744 129.5869 -410.1338 0 Loop time of 0.01739 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.133804047 -410.133804047 -410.133804047 Force two-norm initial, final = 0.231957 0.231957 Force max component initial, final = 0.163034 0.163034 Final line search alpha, max atom move = 1.16991e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015281 | 0.015281 | 0.015281 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001592 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 26323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26323 -410.14337 -410.14337 114.62716 188.375 140.99149 14.514976 -410.14337 0 26324 -410.14337 -410.14337 114.62716 188.375 140.99149 14.514976 -410.14337 0 Loop time of 0.0139282 on 1 procs for 1 steps with 116 atoms 114.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.143368161 -410.143368161 -410.143368161 Force two-norm initial, final = 0.212062 0.212062 Force max component initial, final = 0.161657 0.161657 Final line search alpha, max atom move = 2.35975e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012357 | 0.012357 | 0.012357 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001177 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26324 -410.16111 -410.16111 18.374587 170.69544 165.10667 -280.67834 -410.16111 0 26348 -410.16221 -410.16221 -4.2700924 -26.47104 -6.7032207 20.363984 -410.16221 0 Loop time of 0.044769 on 1 procs for 24 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.161106172 -410.162211484 -410.162211484 Force two-norm initial, final = 0.339958 0.0413334 Force max component initial, final = 0.240868 0.0227142 Final line search alpha, max atom move = 6.84341e-06 1.55443e-07 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030883 | 0.030883 | 0.030883 | 0.0 | 68.98 Neigh | 0.0090172 | 0.0090172 | 0.0090172 | 0.0 | 20.14 Comm | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003193 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26348 -410.18802 -410.18802 -141.28994 -33.408264 13.291858 -403.75342 -410.18802 0 26355 -410.18871 -410.18871 103.11987 178.4757 108.4441 22.439816 -410.18871 0 Loop time of 0.0236721 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.188019183 -410.188707747 -410.188707747 Force two-norm initial, final = 0.369359 0.184819 Force max component initial, final = 0.346484 0.153141 Final line search alpha, max atom move = 2.21582e-07 3.39334e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018037 | 0.018037 | 0.018037 | 0.0 | 76.19 Neigh | 0.0029759 | 0.0029759 | 0.0029759 | 0.0 | 12.57 Comm | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001783 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26355 -410.22182 -410.22182 -58.445436 191.56543 113.57319 -480.47492 -410.22182 0 26357 -410.22198 -410.22198 94.882501 104.92949 88.186352 91.531663 -410.22198 0 Loop time of 0.0195479 on 1 procs for 2 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.221818362 -410.221980338 -410.221980338 Force two-norm initial, final = 0.480916 0.210462 Force max component initial, final = 0.412242 0.0900068 Final line search alpha, max atom move = 1.71386e-07 1.54259e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016114 | 0.016114 | 0.016114 | 0.0 | 82.43 Neigh | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 5.97 Comm | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001637 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26357 -410.26021 -410.26021 -82.549982 127.82002 71.06745 -446.53742 -410.26021 0 26366 -410.26493 -410.26493 121.67281 31.543134 93.754778 239.72052 -410.26493 0 Loop time of 0.024765 on 1 procs for 9 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.260207952 -410.264934148 -410.264934148 Force two-norm initial, final = 0.502143 0.251541 Force max component initial, final = 0.38308 0.205682 Final line search alpha, max atom move = 1.46862e-07 3.02068e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019114 | 0.019114 | 0.019114 | 0.0 | 77.18 Neigh | 0.0029669 | 0.0029669 | 0.0029669 | 0.0 | 11.98 Comm | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001848 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 26366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26366 -410.31093 -410.31093 -70.948339 68.375705 50.07519 -331.29591 -410.31093 0 26374 -410.31393 -410.31393 13.446786 13.43166 3.475398 23.4333 -410.31393 0 Loop time of 0.029932 on 1 procs for 8 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.310927224 -410.313932516 -410.313932516 Force two-norm initial, final = 0.348173 0.0998203 Force max component initial, final = 0.284159 0.0241005 Final line search alpha, max atom move = 1.1724e-06 2.82555e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023506 | 0.023506 | 0.023506 | 0.0 | 78.53 Neigh | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 9.84 Comm | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002478 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26374 -410.36335 -410.36335 -161.63355 100.07897 -63.487471 -521.49216 -410.36335 0 26400 -410.36644 -410.36644 26.199628 84.67595 -26.317274 20.240207 -410.36644 0 26419 -410.36687 -410.36687 116.16822 157.80694 113.50179 77.195926 -410.36687 0 Loop time of 0.071069 on 1 procs for 45 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.363354731 -410.366871594 -410.366871594 Force two-norm initial, final = 0.480149 0.187276 Force max component initial, final = 0.447255 0.135305 Final line search alpha, max atom move = 2.81934e-07 3.8147e-08 Iterations, force evaluations = 45 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050538 | 0.050538 | 0.050538 | 0.0 | 71.11 Neigh | 0.012527 | 0.012527 | 0.012527 | 0.0 | 17.63 Comm | 0.0026636 | 0.0026636 | 0.0026636 | 0.0 | 3.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.10 Other | | 0.005248 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26419 -410.41351 -410.41351 -20.8234 306.68421 24.730812 -393.88523 -410.41351 0 26432 -410.41483 -410.41483 22.981009 1.5046844 28.008156 39.430185 -410.41483 0 Loop time of 0.036695 on 1 procs for 13 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.413513633 -410.414829302 -410.414829302 Force two-norm initial, final = 0.457053 0.0704748 Force max component initial, final = 0.337742 0.033817 Final line search alpha, max atom move = 1.49967e-06 5.07144e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027112 | 0.027112 | 0.027112 | 0.0 | 73.88 Neigh | 0.00526 | 0.00526 | 0.00526 | 0.0 | 14.33 Comm | 0.001276 | 0.001276 | 0.001276 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.003013 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26432 -410.45173 -410.45173 -78.754504 165.6707 -78.210776 -323.72344 -410.45173 0 26434 -410.45181 -410.45181 118.3909 163.89961 90.240164 101.03294 -410.45181 0 Loop time of 0.0171101 on 1 procs for 2 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451729622 -410.451807308 -410.451807308 Force two-norm initial, final = 0.344994 0.224221 Force max component initial, final = 0.27757 0.140498 Final line search alpha, max atom move = 1.99639e-07 2.8049e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014388 | 0.014388 | 0.014388 | 0.0 | 84.09 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 4.17 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001429 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26434 -410.47319 -410.47319 60.126616 301.66846 -10.695415 -110.59319 -410.47319 0 26442 -410.4746 -410.4746 65.083409 119.16783 18.080384 58.002007 -410.4746 0 Loop time of 0.021317 on 1 procs for 8 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473186147 -410.474604551 -410.474604551 Force two-norm initial, final = 0.32846 0.138654 Force max component initial, final = 0.258622 0.102146 Final line search alpha, max atom move = 3.29761e-07 3.36839e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018123 | 0.018123 | 0.018123 | 0.0 | 85.02 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 3.56 Comm | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.001746 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26442 -410.47798 -410.47798 73.374801 251.56722 -60.514117 29.071295 -410.47798 0 26443 -410.47798 -410.47798 73.374801 251.56722 -60.514117 29.071295 -410.47798 0 Loop time of 0.0149322 on 1 procs for 1 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.47798097 -410.47798097 -410.47798097 Force two-norm initial, final = 0.237426 0.237426 Force max component initial, final = 0.215667 0.215667 Final line search alpha, max atom move = 1.76879e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01317 | 0.01317 | 0.01317 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001302 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26443 -410.46137 -410.46137 171.13763 387.3642 -92.637697 218.68639 -410.46137 0 26444 -410.46137 -410.46137 171.13763 387.3642 -92.637697 218.68639 -410.46137 0 Loop time of 0.0171881 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46136736 -410.46136736 -410.46136736 Force two-norm initial, final = 0.402477 0.402477 Force max component initial, final = 0.332085 0.332085 Final line search alpha, max atom move = 5.74355e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015217 | 0.015217 | 0.015217 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001457 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 26444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26444 -410.42473 -410.42473 341.45783 491.07162 -84.900059 618.20194 -410.42473 0 26453 -410.42619 -410.42619 79.540653 194.66182 -174.64529 218.60543 -410.42619 0 Loop time of 0.0299602 on 1 procs for 9 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.424728943 -410.426188434 -410.426188434 Force two-norm initial, final = 0.710864 0.297081 Force max component initial, final = 0.529981 0.187419 Final line search alpha, max atom move = 9.7514e-08 1.8276e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022619 | 0.022619 | 0.022619 | 0.0 | 75.50 Neigh | 0.0038242 | 0.0038242 | 0.0038242 | 0.0 | 12.76 Comm | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002468 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 26453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26453 -410.37257 -410.37257 277.191 203.27161 -148.80157 777.10296 -410.37257 0 26463 -410.37464 -410.37464 50.175034 68.994412 56.741141 24.78955 -410.37464 0 Loop time of 0.0259118 on 1 procs for 10 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.372572709 -410.374640384 -410.374640384 Force two-norm initial, final = 0.732674 0.103973 Force max component initial, final = 0.666339 0.0591705 Final line search alpha, max atom move = 6.23301e-07 3.6881e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019346 | 0.019346 | 0.019346 | 0.0 | 74.66 Neigh | 0.0036542 | 0.0036542 | 0.0036542 | 0.0 | 14.10 Comm | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001945 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 26463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26463 -410.30812 -410.30812 236.3946 -53.520057 77.867517 684.83633 -410.30812 0 26473 -410.31073 -410.31073 92.777967 84.842262 86.151764 107.33988 -410.31073 0 Loop time of 0.0302799 on 1 procs for 10 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.308121819 -410.310725287 -410.310725287 Force two-norm initial, final = 0.631232 0.173205 Force max component initial, final = 0.587333 0.0920423 Final line search alpha, max atom move = 2.38681e-07 2.19687e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023518 | 0.023518 | 0.023518 | 0.0 | 77.67 Neigh | 0.0030222 | 0.0030222 | 0.0030222 | 0.0 | 9.98 Comm | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002675 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 26473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26473 -410.23624 -410.23624 260.46316 -132.94982 89.311278 825.02802 -410.23624 0 26476 -410.23639 -410.23639 83.705155 71.178676 106.99425 72.942544 -410.23639 0 Loop time of 0.0187671 on 1 procs for 3 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.236238925 -410.236387768 -410.236387768 Force two-norm initial, final = 0.746928 0.230973 Force max component initial, final = 0.707661 0.0917914 Final line search alpha, max atom move = 1.80132e-07 1.65346e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015175 | 0.015175 | 0.015175 | 0.0 | 80.86 Neigh | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 7.99 Comm | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001465 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26476 -410.15387 -410.15387 262.24575 -171.85897 92.277819 866.31841 -410.15387 0 26500 -410.1664 -410.1664 -35.650473 -62.442561 -63.102425 18.593568 -410.1664 0 26502 -410.16642 -410.16642 51.16907 49.159868 46.778488 57.568854 -410.16642 0 Loop time of 0.0549111 on 1 procs for 26 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.153866987 -410.166419981 -410.166419981 Force two-norm initial, final = 0.866613 0.102234 Force max component initial, final = 0.743177 0.0493774 Final line search alpha, max atom move = 6.12762e-07 3.02566e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037483 | 0.037483 | 0.037483 | 0.0 | 68.26 Neigh | 0.011065 | 0.011065 | 0.011065 | 0.0 | 20.15 Comm | 0.0021248 | 0.0021248 | 0.0021248 | 0.0 | 3.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.004178 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 26502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26502 -410.19643 -410.19643 -101.46997 -3.4580829 113.8619 -414.81373 -410.19643 0 26504 -410.19652 -410.19652 114.33574 124.99359 169.87171 48.141925 -410.19652 0 Loop time of 0.017297 on 1 procs for 2 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.196429337 -410.19652243 -410.19652243 Force two-norm initial, final = 0.384186 0.213834 Force max component initial, final = 0.355937 0.145729 Final line search alpha, max atom move = 2.2569e-07 3.28896e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014117 | 0.014117 | 0.014117 | 0.0 | 81.62 Neigh | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 6.69 Comm | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001464 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 26504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26504 -410.12775 -410.12775 300.48558 -4.5031313 143.4146 762.54527 -410.12775 0 26524 -410.129 -410.129 65.523539 -21.138319 82.283289 135.42565 -410.129 0 Loop time of 0.0499511 on 1 procs for 20 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.127749891 -410.1290016 -410.1290016 Force two-norm initial, final = 0.677617 0.142802 Force max component initial, final = 0.654209 0.116172 Final line search alpha, max atom move = 3.28366e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033291 | 0.033291 | 0.033291 | 0.0 | 66.65 Neigh | 0.010865 | 0.010865 | 0.010865 | 0.0 | 21.75 Comm | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003781 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 26524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26524 -410.06558 -410.06558 277.40374 -90.332436 56.754854 865.78881 -410.06558 0 26563 -410.07061 -410.07061 6.3816009 17.005812 13.194314 -11.055323 -410.07061 0 Loop time of 0.0689459 on 1 procs for 39 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.065579777 -410.070605213 -410.070605213 Force two-norm initial, final = 0.777193 0.0443466 Force max component initial, final = 0.742934 0.0145992 Final line search alpha, max atom move = 3.8147e-06 5.56916e-08 Iterations, force evaluations = 39 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044441 | 0.044441 | 0.044441 | 0.0 | 64.46 Neigh | 0.017004 | 0.017004 | 0.017004 | 0.0 | 24.66 Comm | 0.0027735 | 0.0027735 | 0.0027735 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.004675 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 26563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26563 -410.02071 -410.02071 219.0771 -14.746515 6.8447701 665.13304 -410.02071 0 26578 -410.02234 -410.02234 56.206219 63.092015 64.550787 40.975853 -410.02234 0 Loop time of 0.041594 on 1 procs for 15 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.020705336 -410.022335495 -410.022335495 Force two-norm initial, final = 0.593393 0.102207 Force max component initial, final = 0.570927 0.0554226 Final line search alpha, max atom move = 6.24935e-07 3.46355e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029122 | 0.029122 | 0.029122 | 0.0 | 70.02 Neigh | 0.007956 | 0.007956 | 0.007956 | 0.0 | 19.13 Comm | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.002961 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 26578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26578 -409.98404 -409.98404 258.02922 50.715986 77.689477 645.68221 -409.98404 0 26597 -409.98746 -409.98746 68.124561 76.763477 65.656218 61.953989 -409.98746 0 Loop time of 0.0449641 on 1 procs for 19 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.984040148 -409.987459042 -409.987459042 Force two-norm initial, final = 0.593109 0.124354 Force max component initial, final = 0.554327 0.0659213 Final line search alpha, max atom move = 5.16994e-07 3.40809e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027605 | 0.027605 | 0.027605 | 0.0 | 61.39 Neigh | 0.012443 | 0.012443 | 0.012443 | 0.0 | 27.67 Comm | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 4.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.002999 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 30 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 : 26597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26597 -409.96305 -409.96305 243.34032 93.746125 97.463046 538.81179 -409.96305 0 26598 -409.96305 -409.96305 243.34032 93.746125 97.463046 538.81179 -409.96305 0 Loop time of 0.016351 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.963051644 -409.963051644 -409.963051644 Force two-norm initial, final = 0.497771 0.497771 Force max component initial, final = 0.462689 0.462689 Final line search alpha, max atom move = 4.12232e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013809 | 0.013809 | 0.013809 | 0.0 | 84.45 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 4.53 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001285 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 26598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26598 -409.94852 -409.94852 380.30041 133.20216 127.24145 880.45762 -409.94852 0 26600 -409.94869 -409.94869 -45.748609 16.306133 17.308678 -170.86064 -409.94869 0 26611 -409.95129 -409.95129 195.35336 121.71556 119.42697 344.91756 -409.95129 0 Loop time of 0.0362461 on 1 procs for 13 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 = -409.948522086 -409.951289166 -409.951289166 Force two-norm initial, final = 0.80354 0.341577 Force max component initial, final = 0.756067 0.296168 Final line search alpha, max atom move = 5.49353e-08 1.62701e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023681 | 0.023681 | 0.023681 | 0.0 | 65.34 Neigh | 0.0084817 | 0.0084817 | 0.0084817 | 0.0 | 23.40 Comm | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 4.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002577 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 26611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26611 -409.94703 -409.94703 256.95058 153.6799 133.88989 483.28195 -409.94703 0 26613 -409.94704 -409.94704 50.584835 -22.523496 -37.250012 211.52801 -409.94704 0 Loop time of 0.0195282 on 1 procs for 2 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.947025883 -409.947035593 -409.947035593 Force two-norm initial, final = 0.464219 0.216655 Force max component initial, final = 0.415087 0.18169 Final line search alpha, max atom move = 2.09956e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015793 | 0.015793 | 0.015793 | 0.0 | 80.87 Neigh | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 7.76 Comm | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Other | | 0.001589 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 26613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26613 -409.95105 -409.95105 27.511271 -13.39354 -47.015514 142.94287 -409.95105 0 26614 -409.95105 -409.95105 27.511271 -13.39354 -47.015514 142.94287 -409.95105 0 Loop time of 0.0152259 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.951051338 -409.951051338 -409.951051338 Force two-norm initial, final = 0.163955 0.163955 Force max component initial, final = 0.122791 0.122791 Final line search alpha, max atom move = 3.10665e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012858 | 0.012858 | 0.012858 | 0.0 | 84.45 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 4.93 Comm | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.13 Other | | 0.001147 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 26614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26614 -409.96335 -409.96335 -73.215507 -20.508116 -78.008664 -121.12974 -409.96335 0 26622 -409.96372 -409.96372 58.741668 33.271037 143.91918 -0.96521789 -409.96372 0 Loop time of 0.029094 on 1 procs for 8 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.963350353 -409.963719997 -409.963719997 Force two-norm initial, final = 0.143411 0.145606 Force max component initial, final = 0.104053 0.123631 Final line search alpha, max atom move = 3.08556e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02298 | 0.02298 | 0.02298 | 0.0 | 78.99 Neigh | 0.0026708 | 0.0026708 | 0.0026708 | 0.0 | 9.18 Comm | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.15 Other | | 0.002472 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26622 -409.98454 -409.98454 -92.809249 34.050573 102.06647 -414.54479 -409.98454 0 26640 -409.98575 -409.98575 35.82785 16.06235 45.313666 46.107534 -409.98575 0 Loop time of 0.043628 on 1 procs for 18 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.984536286 -409.985750721 -409.985750721 Force two-norm initial, final = 0.392527 0.0696573 Force max component initial, final = 0.356068 0.0396076 Final line search alpha, max atom move = 1.46727e-06 5.81151e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030382 | 0.030382 | 0.030382 | 0.0 | 69.64 Neigh | 0.0082464 | 0.0082464 | 0.0082464 | 0.0 | 18.90 Comm | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.003388 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26640 -410.01682 -410.01682 -147.44363 35.760817 9.7788212 -487.87054 -410.01682 0 26651 -410.0179 -410.0179 32.191362 39.181944 30.251055 27.141088 -410.0179 0 Loop time of 0.032378 on 1 procs for 11 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 = -410.016818819 -410.017898595 -410.017898595 Force two-norm initial, final = 0.438033 0.0697473 Force max component initial, final = 0.41899 0.0336425 Final line search alpha, max atom move = 1.80274e-06 6.06487e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021885 | 0.021885 | 0.021885 | 0.0 | 67.59 Neigh | 0.0070214 | 0.0070214 | 0.0070214 | 0.0 | 21.69 Comm | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.11 Other | | 0.002219 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 16 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 : 26651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26651 -410.05903 -410.05903 -169.2567 68.920998 12.055907 -588.747 -410.05903 0 26676 -410.06145 -410.06145 135.14038 125.52442 100.9856 178.91111 -410.06145 0 Loop time of 0.0391231 on 1 procs for 25 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.059033475 -410.061453647 -410.061453647 Force two-norm initial, final = 0.542897 0.208069 Force max component initial, final = 0.505536 0.153638 Final line search alpha, max atom move = 2.24957e-07 3.45619e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030482 | 0.030482 | 0.030482 | 0.0 | 77.91 Neigh | 0.0043848 | 0.0043848 | 0.0043848 | 0.0 | 11.21 Comm | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002901 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 26676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26676 -410.11307 -410.11307 -79.806339 158.56808 105.37243 -503.35952 -410.11307 0 26696 -410.11535 -410.11535 17.787379 66.239 -18.00884 5.1319785 -410.11535 0 Loop time of 0.0389879 on 1 procs for 20 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.113071247 -410.11535118 -410.11535118 Force two-norm initial, final = 0.494543 0.0737831 Force max component initial, final = 0.432092 0.0568499 Final line search alpha, max atom move = 1.42605e-06 8.10706e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029943 | 0.029943 | 0.029943 | 0.0 | 76.80 Neigh | 0.0047398 | 0.0047398 | 0.0047398 | 0.0 | 12.16 Comm | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.00293 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26696 -410.17486 -410.17486 -191.92207 128.01805 1.1661919 -704.95045 -410.17486 0 26700 -410.17617 -410.17617 -114.34535 59.208117 507.57722 -909.8214 -410.17617 0 26717 -410.17781 -410.17781 30.006197 44.151278 52.567593 -6.700279 -410.17781 0 Loop time of 0.0520639 on 1 procs for 21 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 = -410.174862315 -410.177814466 -410.177814466 Force two-norm initial, final = 0.641352 0.0770762 Force max component initial, final = 0.605061 0.0451087 Final line search alpha, max atom move = 1.24739e-06 5.62682e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032613 | 0.032613 | 0.032613 | 0.0 | 62.64 Neigh | 0.013937 | 0.013937 | 0.013937 | 0.0 | 26.77 Comm | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 4.02 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.003375 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26717 -410.24114 -410.24114 -159.24892 170.56178 68.685677 -716.99423 -410.24114 0 26738 -410.24438 -410.24438 11.850819 47.337402 -7.9210674 -3.8638763 -410.24438 0 Loop time of 0.051909 on 1 procs for 21 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 = -410.241141182 -410.244376775 -410.244376775 Force two-norm initial, final = 0.661372 0.0732242 Force max component initial, final = 0.615268 0.0406084 Final line search alpha, max atom move = 1.87877e-06 7.62939e-08 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038503 | 0.038503 | 0.038503 | 0.0 | 74.17 Neigh | 0.0074103 | 0.0074103 | 0.0074103 | 0.0 | 14.28 Comm | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.004093 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 26738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26738 -410.30597 -410.30597 -162.08569 213.36154 -8.5152724 -691.10334 -410.30597 0 26785 -410.31052 -410.31052 9.2247472 87.65464 -66.506371 6.5259723 -410.31052 0 Loop time of 0.0769289 on 1 procs for 47 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 = -410.305973552 -410.310524602 -410.310524602 Force two-norm initial, final = 0.645243 0.0987253 Force max component initial, final = 0.592951 0.0751792 Final line search alpha, max atom move = 1.01483e-06 7.62939e-08 Iterations, force evaluations = 47 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052915 | 0.052915 | 0.052915 | 0.0 | 68.78 Neigh | 0.015655 | 0.015655 | 0.015655 | 0.0 | 20.35 Comm | 0.0028622 | 0.0028622 | 0.0028622 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.09 Other | | 0.005429 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26785 -410.36592 -410.36592 -183.19451 203.90836 -93.023286 -660.46859 -410.36592 0 26788 -410.36607 -410.36607 51.269829 101.9991 28.629683 23.180705 -410.36607 0 Loop time of 0.0197241 on 1 procs for 3 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.365917202 -410.366071647 -410.366071647 Force two-norm initial, final = 0.623251 0.196846 Force max component initial, final = 0.566569 0.087466 Final line search alpha, max atom move = 2.18067e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016832 | 0.016832 | 0.016832 | 0.0 | 85.34 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 3.83 Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001545 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26788 -410.40719 -410.40719 -152.48002 101.80666 -10.558603 -548.68813 -410.40719 0 26798 -410.4125 -410.4125 65.506586 102.30968 111.35468 -17.144605 -410.4125 0 Loop time of 0.0328679 on 1 procs for 10 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.407185409 -410.412495109 -410.412495109 Force two-norm initial, final = 0.575374 0.184011 Force max component initial, final = 0.470598 0.0954928 Final line search alpha, max atom move = 1.99737e-07 1.90735e-08 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024858 | 0.024858 | 0.024858 | 0.0 | 75.63 Neigh | 0.0043731 | 0.0043731 | 0.0043731 | 0.0 | 13.30 Comm | 0.001092 | 0.001092 | 0.001092 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002514 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 26798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26798 -410.44139 -410.44139 -133.79131 9.1519094 79.354204 -489.88004 -410.44139 0 26800 -410.4415 -410.4415 154.36108 177.03565 202.88774 83.15984 -410.4415 0 Loop time of 0.017647 on 1 procs for 2 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.441386606 -410.441499559 -410.441499559 Force two-norm initial, final = 0.464416 0.304781 Force max component initial, final = 0.420071 0.173931 Final line search alpha, max atom move = 9.64833e-08 1.67815e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015025 | 0.015025 | 0.015025 | 0.0 | 85.14 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 4.32 Comm | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001356 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26800 -410.45289 -410.45289 19.44641 52.083494 206.3924 -200.13667 -410.45289 0 26815 -410.46048 -410.46048 157.65494 313.7605 70.186757 89.017548 -410.46048 0 Loop time of 0.032021 on 1 procs for 15 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 = -410.452888269 -410.460475207 -410.460475207 Force two-norm initial, final = 0.34505 0.308341 Force max component initial, final = 0.176943 0.268975 Final line search alpha, max atom move = 1.16792e-07 3.1414e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024064 | 0.024064 | 0.024064 | 0.0 | 75.15 Neigh | 0.0044553 | 0.0044553 | 0.0044553 | 0.0 | 13.91 Comm | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.12 Other | | 0.002362 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26815 -410.45484 -410.45484 104.35323 187.60499 131.94145 -6.4867379 -410.45484 0 26816 -410.45484 -410.45484 104.35323 187.60499 131.94145 -6.4867379 -410.45484 0 Loop time of 0.0154219 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454836209 -410.454836209 -410.454836209 Force two-norm initial, final = 0.22763 0.22763 Force max component initial, final = 0.160811 0.160811 Final line search alpha, max atom move = 2.37217e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013684 | 0.013684 | 0.013684 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001283 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26816 -410.4305 -410.4305 128.02954 46.140413 229.44818 108.50003 -410.4305 0 26817 -410.4305 -410.4305 128.02954 46.140413 229.44818 108.50003 -410.4305 0 Loop time of 0.014538 on 1 procs for 1 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.430501049 -410.430501049 -410.430501049 Force two-norm initial, final = 0.243119 0.243119 Force max component initial, final = 0.196678 0.196678 Final line search alpha, max atom move = 1.93957e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012942 | 0.012942 | 0.012942 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.13 Other | | 0.00118 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 26817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26817 -410.38946 -410.38946 195.82178 -144.3379 334.35998 397.44325 -410.38946 0 26835 -410.39149 -410.39149 34.410167 44.313506 98.09825 -39.181254 -410.39149 0 Loop time of 0.0378022 on 1 procs for 18 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.389456265 -410.391490306 -410.391490306 Force two-norm initial, final = 0.484599 0.114477 Force max component initial, final = 0.340679 0.0840861 Final line search alpha, max atom move = 7.46432e-07 6.27646e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027644 | 0.027644 | 0.027644 | 0.0 | 73.13 Neigh | 0.006043 | 0.006043 | 0.006043 | 0.0 | 15.99 Comm | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002762 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 26835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26835 -410.33872 -410.33872 133.02695 -170.64144 182.21776 387.50452 -410.33872 0 26844 -410.3397 -410.3397 21.480359 46.206777 39.865843 -21.631544 -410.3397 0 Loop time of 0.0286641 on 1 procs for 9 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.33871774 -410.339698348 -410.339698348 Force two-norm initial, final = 0.424281 0.0805566 Force max component initial, final = 0.332203 0.039625 Final line search alpha, max atom move = 1.00247e-06 3.97227e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022753 | 0.022753 | 0.022753 | 0.0 | 79.38 Neigh | 0.0026312 | 0.0026312 | 0.0026312 | 0.0 | 9.18 Comm | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002357 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 26844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26844 -410.28077 -410.28077 163.31037 -129.64096 98.362575 521.20949 -410.28077 0 26862 -410.2829 -410.2829 80.189172 59.463535 87.148441 93.955541 -410.2829 0 Loop time of 0.040154 on 1 procs for 18 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.280766377 -410.282904177 -410.282904177 Force two-norm initial, final = 0.497712 0.127606 Force max component initial, final = 0.44687 0.0805426 Final line search alpha, max atom move = 7.2052e-07 5.80325e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029542 | 0.029542 | 0.029542 | 0.0 | 73.57 Neigh | 0.0061488 | 0.0061488 | 0.0061488 | 0.0 | 15.31 Comm | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.00304 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26862 -410.22524 -410.22524 268.79436 -36.113653 121.80617 720.69055 -410.22524 0 26900 -410.22758 -410.22758 54.035341 82.360843 6.505115 73.240065 -410.22758 0 26904 -410.22765 -410.22765 49.437729 -23.173734 143.63653 27.850386 -410.22765 0 Loop time of 0.0746372 on 1 procs for 42 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.225238951 -410.22765323 -410.22765323 Force two-norm initial, final = 0.650218 0.130165 Force max component initial, final = 0.617958 0.123202 Final line search alpha, max atom move = 6.19261e-07 7.62939e-08 Iterations, force evaluations = 42 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051805 | 0.051805 | 0.051805 | 0.0 | 69.41 Neigh | 0.014695 | 0.014695 | 0.014695 | 0.0 | 19.69 Comm | 0.0028105 | 0.0028105 | 0.0028105 | 0.0 | 3.77 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.07 Other | | 0.005258 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 34 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 : 26904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26904 -410.17705 -410.17705 257.76952 -64.955163 157.477 680.78674 -410.17705 0 26907 -410.17712 -410.17712 111.51737 115.34622 134.66976 84.536145 -410.17712 0 Loop time of 0.030076 on 1 procs for 3 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.177045425 -410.177116299 -410.177116299 Force two-norm initial, final = 0.631499 0.251919 Force max component initial, final = 0.583865 0.115513 Final line search alpha, max atom move = 1.34282e-07 1.55113e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023981 | 0.023981 | 0.023981 | 0.0 | 79.73 Neigh | 0.0023012 | 0.0023012 | 0.0023012 | 0.0 | 7.65 Comm | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002804 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 26907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26907 -410.13277 -410.13277 325.50891 99.010628 130.09394 747.42217 -410.13277 0 26929 -410.13944 -410.13944 -21.79475 -90.015884 -64.292806 88.924438 -410.13944 0 Loop time of 0.057379 on 1 procs for 22 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.132771192 -410.139444243 -410.139444243 Force two-norm initial, final = 0.74785 0.13124 Force max component initial, final = 0.641084 0.0772297 Final line search alpha, max atom move = 6.37298e-07 4.92183e-08 Iterations, force evaluations = 22 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039963 | 0.039963 | 0.039963 | 0.0 | 69.65 Neigh | 0.010813 | 0.010813 | 0.010813 | 0.0 | 18.85 Comm | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.004356 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 26929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26929 -410.10846 -410.10846 168.33274 -72.932505 -82.105056 660.03578 -410.10846 0 26949 -410.11079 -410.11079 22.400601 43.502655 86.831612 -63.132464 -410.11079 0 Loop time of 0.041786 on 1 procs for 20 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.108464425 -410.110785996 -410.110785996 Force two-norm initial, final = 0.60031 0.114771 Force max component initial, final = 0.566322 0.0745285 Final line search alpha, max atom move = 5.11844e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028847 | 0.028847 | 0.028847 | 0.0 | 69.03 Neigh | 0.0083315 | 0.0083315 | 0.0083315 | 0.0 | 19.94 Comm | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.003028 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 26949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26949 -410.09111 -410.09111 181.40536 90.252596 64.901305 389.06218 -410.09111 0 26974 -410.09313 -410.09313 100.26295 54.329133 191.93813 54.521574 -410.09313 0 Loop time of 0.0513918 on 1 procs for 25 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.091106268 -410.09313085 -410.09313085 Force two-norm initial, final = 0.366909 0.186534 Force max component initial, final = 0.333877 0.164753 Final line search alpha, max atom move = 2.05422e-07 3.38438e-08 Iterations, force evaluations = 25 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035129 | 0.035129 | 0.035129 | 0.0 | 68.35 Neigh | 0.010473 | 0.010473 | 0.010473 | 0.0 | 20.38 Comm | 0.0019984 | 0.0019984 | 0.0019984 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003749 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 25 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 : 26974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26974 -410.08399 -410.08399 205.66428 106.2215 176.90286 333.86849 -410.08399 0 26976 -410.084 -410.084 86.686192 6.070458 65.286619 188.7015 -410.084 0 Loop time of 0.0190279 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.083991875 -410.083995619 -410.083995619 Force two-norm initial, final = 0.35463 0.204161 Force max component initial, final = 0.286541 0.161959 Final line search alpha, max atom move = 2.35535e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015391 | 0.015391 | 0.015391 | 0.0 | 80.89 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 7.66 Comm | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001532 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26976 -410.08454 -410.08454 122.52494 35.10527 65.673144 266.79641 -410.08454 0 26977 -410.08454 -410.08454 122.52494 35.10527 65.673144 266.79641 -410.08454 0 Loop time of 0.0174272 on 1 procs for 1 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.084543101 -410.084543101 -410.084543101 Force two-norm initial, final = 0.267837 0.267837 Force max component initial, final = 0.228997 0.228997 Final line search alpha, max atom move = 1.66583e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014643 | 0.014643 | 0.014643 | 0.0 | 84.02 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.22 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001489 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 26977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26977 -410.09478 -410.09478 80.970123 33.42878 81.671752 127.80984 -410.09478 0 26978 -410.09478 -410.09478 80.970123 33.42878 81.671752 127.80984 -410.09478 0 Loop time of 0.015821 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.094784725 -410.094784725 -410.094784725 Force two-norm initial, final = 0.15823 0.15823 Force max component initial, final = 0.109702 0.109702 Final line search alpha, max atom move = 3.47734e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012894 | 0.012894 | 0.012894 | 0.0 | 81.50 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 7.19 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.04 Other | | 0.001284 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26978 -410.11394 -410.11394 -21.111018 19.863192 108.47268 -191.66893 -410.11394 0 26981 -410.11397 -410.11397 9.9586526 1.3288777 17.849875 10.697205 -410.11397 0 Loop time of 0.021014 on 1 procs for 3 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.11394147 -410.113969811 -410.113969811 Force two-norm initial, final = 0.195792 0.050918 Force max component initial, final = 0.164513 0.0153193 Final line search alpha, max atom move = 2.49012e-06 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017249 | 0.017249 | 0.017249 | 0.0 | 82.08 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 5.39 Comm | 0.000741 | 0.000741 | 0.000741 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001873 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 26981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26981 -410.14098 -410.14098 -128.03603 2.1269471 44.021929 -430.25696 -410.14098 0 26990 -410.14198 -410.14198 35.335086 32.00386 33.363717 40.637681 -410.14198 0 Loop time of 0.0294261 on 1 procs for 9 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.140975356 -410.141984636 -410.141984636 Force two-norm initial, final = 0.3976 0.073887 Force max component initial, final = 0.369289 0.034882 Final line search alpha, max atom move = 1.18942e-06 4.14894e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021554 | 0.021554 | 0.021554 | 0.0 | 73.25 Neigh | 0.0045259 | 0.0045259 | 0.0045259 | 0.0 | 15.38 Comm | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002277 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 26990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26990 -410.17748 -410.17748 -126.0793 55.213861 50.083523 -483.53527 -410.17748 0 26998 -410.17884 -410.17884 -2.5257743 -18.095266 -21.61539 32.133333 -410.17884 0 Loop time of 0.0300879 on 1 procs for 8 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.177480957 -410.178839049 -410.178839049 Force two-norm initial, final = 0.444684 0.0721283 Force max component initial, final = 0.414955 0.0275799 Final line search alpha, max atom move = 1.38315e-06 3.8147e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021661 | 0.021661 | 0.021661 | 0.0 | 71.99 Neigh | 0.0050442 | 0.0050442 | 0.0050442 | 0.0 | 16.76 Comm | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.002279 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 26998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26998 -410.22222 -410.22222 -183.43583 15.480968 -21.281037 -544.50743 -410.22222 0 27000 -410.22242 -410.22242 -89.596476 -140.19971 -136.37901 7.7892963 -410.22242 0 27005 -410.22403 -410.22403 124.54276 128.20374 175.50682 69.91773 -410.22403 0 Loop time of 0.0275269 on 1 procs for 7 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.222218268 -410.224031583 -410.224031583 Force two-norm initial, final = 0.494827 0.210465 Force max component initial, final = 0.467222 0.150561 Final line search alpha, max atom move = 2.38729e-07 3.59433e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020556 | 0.020556 | 0.020556 | 0.0 | 74.68 Neigh | 0.0038073 | 0.0038073 | 0.0038073 | 0.0 | 13.83 Comm | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 3.45 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.05 Other | | 0.002181 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27005 -410.27361 -410.27361 -65.167746 173.53453 157.74661 -526.78438 -410.27361 0 27025 -410.277 -410.277 35.102568 -10.479752 55.55187 60.235586 -410.277 0 Loop time of 0.0436559 on 1 procs for 20 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.273606237 -410.277003358 -410.277003358 Force two-norm initial, final = 0.526301 0.0816057 Force max component initial, final = 0.451901 0.0516837 Final line search alpha, max atom move = 1.47617e-06 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030638 | 0.030638 | 0.030638 | 0.0 | 70.18 Neigh | 0.0080109 | 0.0080109 | 0.0080109 | 0.0 | 18.35 Comm | 0.0016685 | 0.0016685 | 0.0016685 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003303 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27025 -410.33065 -410.33065 -138.73259 87.118554 18.146212 -521.46254 -410.33065 0 27033 -410.33194 -410.33194 28.816497 44.251966 1.3505049 40.84702 -410.33194 0 Loop time of 0.0293059 on 1 procs for 8 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.330647707 -410.331942977 -410.331942977 Force two-norm initial, final = 0.477734 0.0876752 Force max component initial, final = 0.447289 0.0379493 Final line search alpha, max atom move = 1.23143e-06 4.67321e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022737 | 0.022737 | 0.022737 | 0.0 | 77.58 Neigh | 0.0030661 | 0.0030661 | 0.0030661 | 0.0 | 10.46 Comm | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002474 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27033 -410.38244 -410.38244 -113.08759 193.84207 -57.624159 -475.48067 -410.38244 0 27049 -410.38464 -410.38464 66.248452 60.373725 115.36962 23.002013 -410.38464 0 Loop time of 0.033891 on 1 procs for 16 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.382441924 -410.38464482 -410.38464482 Force two-norm initial, final = 0.466877 0.130046 Force max component initial, final = 0.407792 0.0989411 Final line search alpha, max atom move = 3.85552e-07 3.8147e-08 Iterations, force evaluations = 16 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025559 | 0.025559 | 0.025559 | 0.0 | 75.42 Neigh | 0.0045717 | 0.0045717 | 0.0045717 | 0.0 | 13.49 Comm | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002532 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 27049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27049 -410.42613 -410.42613 -51.886881 211.77229 35.370753 -402.80369 -410.42613 0 27064 -410.42839 -410.42839 90.902277 40.493255 136.1237 96.089876 -410.42839 0 Loop time of 0.0335512 on 1 procs for 15 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.426125828 -410.428386798 -410.428386798 Force two-norm initial, final = 0.422217 0.166834 Force max component initial, final = 0.345414 0.116724 Final line search alpha, max atom move = 3.27071e-07 3.8177e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024697 | 0.024697 | 0.024697 | 0.0 | 73.61 Neigh | 0.0050492 | 0.0050492 | 0.0050492 | 0.0 | 15.05 Comm | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.12 Other | | 0.002606 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 27064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27064 -410.45681 -410.45681 -10.015286 150.99023 43.127398 -224.16348 -410.45681 0 27066 -410.45683 -410.45683 20.30583 2.2198012 -7.3546596 66.05235 -410.45683 0 Loop time of 0.0184081 on 1 procs for 2 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456808419 -410.456831929 -410.456831929 Force two-norm initial, final = 0.259686 0.124012 Force max component initial, final = 0.192203 0.0566435 Final line search alpha, max atom move = 6.62448e-07 3.75234e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015439 | 0.015439 | 0.015439 | 0.0 | 83.87 Neigh | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 3.91 Comm | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001642 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 27066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27066 -410.46749 -410.46749 -26.390436 77.45182 -77.340554 -79.282573 -410.46749 0 27067 -410.46749 -410.46749 -26.390436 77.45182 -77.340554 -79.282573 -410.46749 0 Loop time of 0.017487 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467489293 -410.467489293 -410.467489293 Force two-norm initial, final = 0.175441 0.175441 Force max component initial, final = 0.0679771 0.0679771 Final line search alpha, max atom move = 2.80587e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014273 | 0.014273 | 0.014273 | 0.0 | 81.62 Neigh | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 6.90 Comm | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001435 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 27067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27067 -410.45932 -410.45932 11.279936 152.93074 -102.94241 -16.148522 -410.45932 0 27068 -410.45932 -410.45932 11.279936 152.93074 -102.94241 -16.148522 -410.45932 0 Loop time of 0.0211689 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459316103 -410.459316103 -410.459316103 Force two-norm initial, final = 0.19136 0.19136 Force max component initial, final = 0.131123 0.131123 Final line search alpha, max atom move = 2.90924e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018534 | 0.018534 | 0.018534 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.14 Other | | 0.001993 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 27068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27068 -410.43225 -410.43225 128.37562 215.13459 -84.921667 254.91394 -410.43225 0 27069 -410.43225 -410.43225 128.37562 215.13459 -84.921667 254.91394 -410.43225 0 Loop time of 0.0178921 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.432249731 -410.432249731 -410.432249731 Force two-norm initial, final = 0.304988 0.304988 Force max component initial, final = 0.218564 0.218564 Final line search alpha, max atom move = 8.72673e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01498 | 0.01498 | 0.01498 | 0.0 | 83.72 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.00 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001611 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 27069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27069 -410.38704 -410.38704 288.33417 205.59874 -43.577518 702.9813 -410.38704 0 27070 -410.38704 -410.38704 288.33417 205.59874 -43.577518 702.9813 -410.38704 0 Loop time of 0.0187721 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.387042344 -410.387042344 -410.387042344 Force two-norm initial, final = 0.653414 0.653414 Force max component initial, final = 0.602738 0.602738 Final line search alpha, max atom move = 1.58224e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015728 | 0.015728 | 0.015728 | 0.0 | 83.79 Neigh | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 4.08 Comm | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001612 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27070 -410.32528 -410.32528 452.47975 76.244421 -4.1496933 1285.3445 -410.32528 0 27090 -410.33161 -410.33161 55.892948 122.3707 -18.389974 63.698114 -410.33161 0 Loop time of 0.0397739 on 1 procs for 20 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.325280937 -410.331613559 -410.331613559 Force two-norm initial, final = 1.15827 0.125386 Force max component initial, final = 1.10206 0.104978 Final line search alpha, max atom move = 6.88838e-07 7.23128e-08 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026721 | 0.026721 | 0.026721 | 0.0 | 67.18 Neigh | 0.008848 | 0.008848 | 0.008848 | 0.0 | 22.25 Comm | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002673 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 21 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 : 27090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27090 -410.26302 -410.26302 201.81085 -91.462221 -3.7916204 700.6864 -410.26302 0 27100 -410.26475 -410.26475 36.327372 29.999237 29.848371 49.134507 -410.26475 0 27101 -410.26475 -410.26475 36.327372 29.999237 29.848371 49.134507 -410.26475 0 Loop time of 0.0285439 on 1 procs for 11 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.263016321 -410.264754826 -410.264754826 Force two-norm initial, final = 0.634123 0.0976509 Force max component initial, final = 0.600969 0.0421336 Final line search alpha, max atom move = 9.05382e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02045 | 0.02045 | 0.02045 | 0.0 | 71.64 Neigh | 0.0048912 | 0.0048912 | 0.0048912 | 0.0 | 17.14 Comm | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 3.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002095 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27101 -410.19126 -410.19126 190.51309 -188.32448 18.847463 741.01629 -410.19126 0 27104 -410.19139 -410.19139 86.03166 84.438095 110.7366 62.920284 -410.19139 0 Loop time of 0.0220749 on 1 procs for 3 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.191264346 -410.191388102 -410.191388102 Force two-norm initial, final = 0.686674 0.238748 Force max component initial, final = 0.635654 0.095007 Final line search alpha, max atom move = 1.11792e-07 1.0621e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018077 | 0.018077 | 0.018077 | 0.0 | 81.89 Neigh | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 6.73 Comm | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001805 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27104 -410.22613 -410.22613 -94.730328 23.712729 176.00453 -483.90824 -410.22613 0 27113 -410.22706 -410.22706 -51.026089 -129.32362 18.601643 -42.356294 -410.22706 0 Loop time of 0.0350139 on 1 procs for 9 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.226129385 -410.227061563 -410.227061563 Force two-norm initial, final = 0.450373 0.128667 Force max component initial, final = 0.415137 0.110929 Final line search alpha, max atom move = 7.63178e-07 8.46586e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025012 | 0.025012 | 0.025012 | 0.0 | 71.43 Neigh | 0.0059116 | 0.0059116 | 0.0059116 | 0.0 | 16.88 Comm | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002806 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27113 -410.15924 -410.15924 122.95552 -269.77958 1.3253548 637.32077 -410.15924 0 27118 -410.15929 -410.15929 20.179041 -216.89563 -37.584247 315.017 -410.15929 0 Loop time of 0.0384898 on 1 procs for 5 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.159240295 -410.159289223 -410.159289223 Force two-norm initial, final = 0.624088 0.381047 Force max component initial, final = 0.546739 0.270219 Final line search alpha, max atom move = 7.05854e-08 1.90735e-08 Iterations, force evaluations = 5 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027963 | 0.027963 | 0.027963 | 0.0 | 72.65 Neigh | 0.0057981 | 0.0057981 | 0.0057981 | 0.0 | 15.06 Comm | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.003326 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27118 -410.09388 -410.09388 223.95439 -303.15937 -63.309902 1038.3324 -410.09388 0 27133 -410.10147 -410.10147 46.595532 23.707552 32.78696 83.292085 -410.10147 0 Loop time of 0.0354049 on 1 procs for 15 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.093879678 -410.101465293 -410.101465293 Force two-norm initial, final = 1.00725 0.133898 Force max component initial, final = 0.890823 0.0714361 Final line search alpha, max atom move = 5.34001e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024597 | 0.024597 | 0.024597 | 0.0 | 69.47 Neigh | 0.0068727 | 0.0068727 | 0.0068727 | 0.0 | 19.41 Comm | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.002587 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 27133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27133 -410.04867 -410.04867 253.92262 -17.174405 12.296946 766.64531 -410.04867 0 27182 -410.05691 -410.05691 91.677156 169.95917 28.174378 76.89792 -410.05691 0 Loop time of 0.073698 on 1 procs for 49 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.048667546 -410.056910863 -410.056910863 Force two-norm initial, final = 0.709736 0.166551 Force max component initial, final = 0.657874 0.145901 Final line search alpha, max atom move = 3.32874e-07 4.85666e-08 Iterations, force evaluations = 49 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051887 | 0.051887 | 0.051887 | 0.0 | 70.40 Neigh | 0.013779 | 0.013779 | 0.013779 | 0.0 | 18.70 Comm | 0.0026522 | 0.0026522 | 0.0026522 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.005324 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27182 -410.02009 -410.02009 284.73485 163.14529 27.764873 663.29439 -410.02009 0 27189 -410.02113 -410.02113 140.23155 117.55268 137.67358 165.4684 -410.02113 0 Loop time of 0.0267692 on 1 procs for 7 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.020092268 -410.021132603 -410.021132603 Force two-norm initial, final = 0.603226 0.218824 Force max component initial, final = 0.569331 0.142012 Final line search alpha, max atom move = 2.24593e-07 3.18949e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01775 | 0.01775 | 0.01775 | 0.0 | 66.31 Neigh | 0.00597 | 0.00597 | 0.00597 | 0.0 | 22.30 Comm | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.001988 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 12 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 : 27189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27189 -409.99571 -409.99571 314.67467 142.21997 147.33352 654.47053 -409.99571 0 27196 -409.997 -409.997 18.739522 8.5455772 -2.2016631 49.874651 -409.997 0 Loop time of 0.0240839 on 1 procs for 7 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 = -409.995711791 -409.99699659 -409.99699659 Force two-norm initial, final = 0.603199 0.108922 Force max component initial, final = 0.561844 0.0428166 Final line search alpha, max atom move = 8.90939e-07 3.8147e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017434 | 0.017434 | 0.017434 | 0.0 | 72.39 Neigh | 0.0040512 | 0.0040512 | 0.0040512 | 0.0 | 16.82 Comm | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001713 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 11 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 : 27196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27196 -409.98333 -409.98333 151.32284 54.921093 13.279224 385.76821 -409.98333 0 27197 -409.98333 -409.98333 151.32284 54.921093 13.279224 385.76821 -409.98333 0 Loop time of 0.0196309 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.983326775 -409.983326775 -409.983326775 Force two-norm initial, final = 0.34531 0.34531 Force max component initial, final = 0.331269 0.331269 Final line search alpha, max atom move = 5.75771e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016104 | 0.016104 | 0.016104 | 0.0 | 82.04 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 5.80 Comm | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001722 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27197 -409.97901 -409.97901 216.3169 93.157559 20.46168 535.33146 -409.97901 0 27198 -409.97901 -409.97901 216.3169 93.157559 20.46168 535.33146 -409.97901 0 Loop time of 0.01844 on 1 procs for 1 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.979006823 -409.979006823 -409.979006823 Force two-norm initial, final = 0.478039 0.478039 Force max component initial, final = 0.459703 0.459703 Final line search alpha, max atom move = 4.14909e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015131 | 0.015131 | 0.015131 | 0.0 | 82.05 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 6.21 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001578 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27198 -409.98384 -409.98384 195.02035 101.27588 15.206337 468.57882 -409.98384 0 27199 -409.98384 -409.98384 195.02035 101.27588 15.206337 468.57882 -409.98384 0 Loop time of 0.0162361 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.983843665 -409.983843665 -409.983843665 Force two-norm initial, final = 0.422186 0.422186 Force max component initial, final = 0.40238 0.40238 Final line search alpha, max atom move = 4.74016e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013751 | 0.013751 | 0.013751 | 0.0 | 84.70 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 4.66 Comm | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001232 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 27199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27199 -409.99772 -409.99772 96.062683 88.274292 -0.22471525 200.13847 -409.99772 0 27200 -409.99772 -409.99772 84.840699 77.739661 -7.7811994 184.56363 -409.99772 0 27222 -409.99772 -409.99772 80.403782 73.597186 -10.623804 178.23796 -409.99772 0 Loop time of 0.0833719 on 1 procs for 23 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.997722094 -409.99772402 -409.99772402 Force two-norm initial, final = 0.205922 0.186057 Force max component initial, final = 0.171864 0.153058 Final line search alpha, max atom move = 2.49232e-07 3.8147e-08 Iterations, force evaluations = 23 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054487 | 0.054487 | 0.054487 | 0.0 | 65.35 Neigh | 0.019676 | 0.019676 | 0.019676 | 0.0 | 23.60 Comm | 0.0032787 | 0.0032787 | 0.0032787 | 0.0 | 3.93 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.08 Other | | 0.005841 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27222 -410.02049 -410.02049 -67.553023 68.813698 -29.263535 -242.20923 -410.02049 0 27230 -410.0214 -410.0214 66.412232 152.96979 14.454124 31.812786 -410.0214 0 Loop time of 0.0284519 on 1 procs for 8 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.020492594 -410.021397025 -410.021397025 Force two-norm initial, final = 0.266484 0.143574 Force max component initial, final = 0.207994 0.131346 Final line search alpha, max atom move = 5.24002e-07 6.88255e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021808 | 0.021808 | 0.021808 | 0.0 | 76.65 Neigh | 0.003243 | 0.003243 | 0.003243 | 0.0 | 11.40 Comm | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002442 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27230 -410.05398 -410.05398 -107.70886 170.89623 3.0794868 -497.1023 -410.05398 0 27233 -410.05407 -410.05407 111.17967 164.34333 110.38374 58.811928 -410.05407 0 Loop time of 0.019459 on 1 procs for 3 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.053981893 -410.054065287 -410.054065287 Force two-norm initial, final = 0.473546 0.227425 Force max component initial, final = 0.426819 0.141069 Final line search alpha, max atom move = 1.35207e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016532 | 0.016532 | 0.016532 | 0.0 | 84.96 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 4.10 Comm | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001502 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 27233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27233 -410.09451 -410.09451 -75.533441 195.17436 108.3102 -530.08489 -410.09451 0 27264 -410.09976 -410.09976 72.71433 69.03892 114.3531 34.750968 -410.09976 0 Loop time of 0.052829 on 1 procs for 31 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.094510659 -410.099756663 -410.099756663 Force two-norm initial, final = 0.571533 0.119725 Force max component initial, final = 0.455063 0.0981479 Final line search alpha, max atom move = 5.31896e-07 5.22045e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036584 | 0.036584 | 0.036584 | 0.0 | 69.25 Neigh | 0.010389 | 0.010389 | 0.010389 | 0.0 | 19.67 Comm | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003881 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16183 ave 16183 max 16183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16183 Ave neighs/atom = 139.509 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 : 27264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27264 -410.15176 -410.15176 -127.6298 109.86621 128.58625 -621.34187 -410.15176 0 27290 -410.15381 -410.15381 53.34106 83.318111 11.234238 65.470831 -410.15381 0 Loop time of 0.0563481 on 1 procs for 26 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.151760063 -410.153807249 -410.153807249 Force two-norm initial, final = 0.579687 0.0951412 Force max component initial, final = 0.533294 0.0714955 Final line search alpha, max atom move = 1.02711e-06 7.3434e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037897 | 0.037897 | 0.037897 | 0.0 | 67.25 Neigh | 0.012308 | 0.012308 | 0.012308 | 0.0 | 21.84 Comm | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.004036 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27290 -410.21258 -410.21258 -143.0229 153.8544 28.818581 -611.74169 -410.21258 0 27300 -410.21475 -410.21475 -210.77525 -477.4107 -375.53728 220.62223 -410.21475 0 27303 -410.21487 -410.21487 48.498663 53.044271 50.465877 41.985841 -410.21487 0 Loop time of 0.0461569 on 1 procs for 13 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.212577059 -410.214868866 -410.214868866 Force two-norm initial, final = 0.571119 0.104804 Force max component initial, final = 0.524961 0.0455055 Final line search alpha, max atom move = 5.73695e-07 2.61063e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030574 | 0.030574 | 0.030574 | 0.0 | 66.24 Neigh | 0.010447 | 0.010447 | 0.010447 | 0.0 | 22.63 Comm | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 3.74 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003346 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27303 -410.27548 -410.27548 -123.42219 184.45454 59.215968 -613.93708 -410.27548 0 27312 -410.27788 -410.27788 64.920118 130.95427 53.122187 10.683898 -410.27788 0 Loop time of 0.034198 on 1 procs for 9 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.275483849 -410.277881263 -410.277881263 Force two-norm initial, final = 0.597205 0.154011 Force max component initial, final = 0.526754 0.112327 Final line search alpha, max atom move = 3.39607e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026285 | 0.026285 | 0.026285 | 0.0 | 76.86 Neigh | 0.0038531 | 0.0038531 | 0.0038531 | 0.0 | 11.27 Comm | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002895 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27312 -410.33465 -410.33465 -90.680767 291.79091 39.859776 -603.69299 -410.33465 0 27340 -410.33995 -410.33995 49.630124 98.824758 -8.1211084 58.186724 -410.33995 0 Loop time of 0.0560589 on 1 procs for 28 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 = -410.334645955 -410.339954535 -410.339954535 Force two-norm initial, final = 0.608773 0.126769 Force max component initial, final = 0.517877 0.0847456 Final line search alpha, max atom move = 4.84799e-07 4.10846e-08 Iterations, force evaluations = 28 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044337 | 0.044337 | 0.044337 | 0.0 | 79.09 Neigh | 0.005235 | 0.005235 | 0.005235 | 0.0 | 9.34 Comm | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.10 Other | | 0.004623 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 27340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27340 -410.3906 -410.3906 -124.83312 214.83814 -52.429065 -536.90843 -410.3906 0 27400 -410.3907 -410.3907 87.563702 154.70926 70.365102 37.616744 -410.3907 0 27410 -410.3907 -410.3907 87.563702 154.70926 70.365102 37.616744 -410.3907 0 Loop time of 0.143363 on 1 procs for 70 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 = -410.390600728 -410.390696664 -410.390696664 Force two-norm initial, final = 0.511089 0.187994 Force max component initial, final = 0.460517 0.132657 Final line search alpha, max atom move = 0.0188456 0.0025 Iterations, force evaluations = 70 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12433 | 0.12433 | 0.12433 | 0.0 | 86.72 Neigh | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.80 Comm | 0.0042429 | 0.0042429 | 0.0042429 | 0.0 | 2.96 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.11 Other | | 0.01347 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 27410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27410 -410.42633 -410.42633 -88.322465 166.37837 17.549602 -448.89537 -410.42633 0 27412 -410.42644 -410.42644 159.07622 165.05594 132.39912 179.77361 -410.42644 0 Loop time of 0.020309 on 1 procs for 2 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.426331208 -410.426439027 -410.426439027 Force two-norm initial, final = 0.470772 0.330246 Force max component initial, final = 0.384966 0.154191 Final line search alpha, max atom move = 9.44377e-08 1.45614e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017343 | 0.017343 | 0.017343 | 0.0 | 85.39 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 3.64 Comm | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001621 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27412 -410.44582 -410.44582 17.682774 109.55425 96.145724 -152.65165 -410.44582 0 27418 -410.45086 -410.45086 114.03747 93.621167 98.36759 150.12366 -410.45086 0 Loop time of 0.0284741 on 1 procs for 6 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445821393 -410.450862105 -410.450862105 Force two-norm initial, final = 0.356031 0.229226 Force max component initial, final = 0.130888 0.128728 Final line search alpha, max atom move = 1.36639e-07 1.75893e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020761 | 0.020761 | 0.020761 | 0.0 | 72.91 Neigh | 0.004509 | 0.004509 | 0.004509 | 0.0 | 15.84 Comm | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002213 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27418 -410.45433 -410.45433 41.363 25.153402 104.77495 -5.8393515 -410.45433 0 27419 -410.45433 -410.45433 41.363 25.153402 104.77495 -5.8393515 -410.45433 0 Loop time of 0.016927 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454327395 -410.454327395 -410.454327395 Force two-norm initial, final = 0.18107 0.18107 Force max component initial, final = 0.0898262 0.0898262 Final line search alpha, max atom move = 2.12338e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015033 | 0.015033 | 0.015033 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001418 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27419 -410.43935 -410.43935 56.368003 -41.71884 158.831 51.991846 -410.43935 0 27446 -410.44289 -410.44289 75.361135 90.943349 137.18579 -2.0457372 -410.44289 0 Loop time of 0.044261 on 1 procs for 27 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43935312 -410.442889815 -410.442889815 Force two-norm initial, final = 0.218586 0.155682 Force max component initial, final = 0.13617 0.117606 Final line search alpha, max atom move = 4.4563e-07 5.24085e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034225 | 0.034225 | 0.034225 | 0.0 | 77.33 Neigh | 0.0052373 | 0.0052373 | 0.0052373 | 0.0 | 11.83 Comm | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.00324 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27446 -410.40975 -410.40975 146.65163 -18.953048 221.4818 237.42612 -410.40975 0 27451 -410.40979 -410.40979 59.034578 128.12993 40.072585 8.9012208 -410.40979 0 Loop time of 0.0254881 on 1 procs for 5 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.409748851 -410.409794504 -410.409794504 Force two-norm initial, final = 0.301836 0.16134 Force max component initial, final = 0.203544 0.109871 Final line search alpha, max atom move = 3.47199e-07 3.8147e-08 Iterations, force evaluations = 5 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020719 | 0.020719 | 0.020719 | 0.0 | 81.29 Neigh | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 7.33 Comm | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.00209 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27451 -410.36064 -410.36064 156.04259 -56.874921 123.15444 401.84825 -410.36064 0 27471 -410.36324 -410.36324 51.695201 66.705343 65.606064 22.774195 -410.36324 0 Loop time of 0.0437829 on 1 procs for 20 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 = -410.36063505 -410.363244513 -410.363244513 Force two-norm initial, final = 0.431053 0.0989818 Force max component initial, final = 0.344525 0.0572037 Final line search alpha, max atom move = 6.0488e-07 3.46014e-08 Iterations, force evaluations = 20 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030915 | 0.030915 | 0.030915 | 0.0 | 70.61 Neigh | 0.0081687 | 0.0081687 | 0.0081687 | 0.0 | 18.66 Comm | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003054 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 27471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27471 -410.30463 -410.30463 160.70704 -151.5369 119.55475 514.10326 -410.30463 0 27500 -410.30596 -410.30596 12.156748 -1.5072528 26.549742 11.427753 -410.30596 0 Loop time of 0.0591421 on 1 procs for 29 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.304634274 -410.305964729 -410.305964729 Force two-norm initial, final = 0.490278 0.034814 Force max component initial, final = 0.44081 0.0227668 Final line search alpha, max atom move = 6.70222e-06 1.52588e-07 Iterations, force evaluations = 29 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044097 | 0.044097 | 0.044097 | 0.0 | 74.56 Neigh | 0.0081766 | 0.0081766 | 0.0081766 | 0.0 | 13.83 Comm | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.004716 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27500 -410.24244 -410.24244 158.18634 -180.38301 53.515822 601.42619 -410.24244 0 27535 -410.24388 -410.24388 101.00954 16.717785 125.16323 161.1476 -410.24388 0 Loop time of 0.096127 on 1 procs for 35 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 = -410.242439995 -410.243884459 -410.243884459 Force two-norm initial, final = 0.571584 0.1938 Force max component initial, final = 0.51575 0.138166 Final line search alpha, max atom move = 2.76095e-07 3.8147e-08 Iterations, force evaluations = 35 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062783 | 0.062783 | 0.062783 | 0.0 | 65.31 Neigh | 0.022908 | 0.022908 | 0.022908 | 0.0 | 23.83 Comm | 0.0037627 | 0.0037627 | 0.0037627 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.08 Other | | 0.006599 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 60 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 : 27535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27535 -410.18234 -410.18234 286.15721 -85.136585 130.91341 812.6948 -410.18234 0 27546 -410.18451 -410.18451 86.576845 181.7791 174.28225 -96.330816 -410.18451 0 Loop time of 0.0320921 on 1 procs for 11 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 = -410.182336666 -410.184511288 -410.184511288 Force two-norm initial, final = 0.731758 0.250052 Force max component initial, final = 0.696975 0.155964 Final line search alpha, max atom move = 1.22983e-07 1.9181e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02197 | 0.02197 | 0.02197 | 0.0 | 68.46 Neigh | 0.0066781 | 0.0066781 | 0.0066781 | 0.0 | 20.81 Comm | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002198 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27546 -410.13073 -410.13073 289.05458 132.53536 165.25755 569.37083 -410.13073 0 27547 -410.13073 -410.13073 289.05458 132.53536 165.25755 569.37083 -410.13073 0 Loop time of 0.0188849 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.130725926 -410.130725926 -410.130725926 Force two-norm initial, final = 0.546892 0.546892 Force max component initial, final = 0.488397 0.488397 Final line search alpha, max atom move = 3.90532e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015668 | 0.015668 | 0.015668 | 0.0 | 82.97 Neigh | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 4.99 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001683 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 27547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27547 -410.0837 -410.0837 497.25802 107.43176 146.62272 1237.7196 -410.0837 0 27560 -410.0914 -410.0914 294.98677 260.40777 257.5289 367.02365 -410.0914 0 Loop time of 0.041476 on 1 procs for 13 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.083699454 -410.091404062 -410.091404062 Force two-norm initial, final = 1.12223 0.459728 Force max component initial, final = 1.0617 0.314747 Final line search alpha, max atom move = 4.70188e-08 1.4799e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028643 | 0.028643 | 0.028643 | 0.0 | 69.06 Neigh | 0.0079906 | 0.0079906 | 0.0079906 | 0.0 | 19.27 Comm | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.003249 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 27560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27560 -410.05798 -410.05798 483.85258 271.01 235.98182 944.56591 -410.05798 0 27578 -410.06336 -410.06336 90.933234 6.4703033 110.97932 155.35007 -410.06336 0 Loop time of 0.0412149 on 1 procs for 18 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.057980216 -410.063358357 -410.063358357 Force two-norm initial, final = 0.898505 0.213428 Force max component initial, final = 0.810421 0.13329 Final line search alpha, max atom move = 1.35113e-07 1.80092e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027592 | 0.027592 | 0.027592 | 0.0 | 66.95 Neigh | 0.0091977 | 0.0091977 | 0.0091977 | 0.0 | 22.32 Comm | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002806 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27578 -410.04338 -410.04338 247.3436 50.127671 95.542104 596.36103 -410.04338 0 27596 -410.04691 -410.04691 -95.073065 -224.18591 -108.16086 47.127575 -410.04691 0 Loop time of 0.0376859 on 1 procs for 18 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.043376153 -410.046911996 -410.046911996 Force two-norm initial, final = 0.539387 0.224468 Force max component initial, final = 0.511861 0.192463 Final line search alpha, max atom move = 1.83323e-07 3.52829e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025406 | 0.025406 | 0.025406 | 0.0 | 67.41 Neigh | 0.0083158 | 0.0083158 | 0.0083158 | 0.0 | 22.07 Comm | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.00246 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 22 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 : 27596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27596 -410.03812 -410.03812 5.5912934 -173.54567 -115.45816 305.77771 -410.03812 0 27600 -410.0386 -410.0386 -101.98127 -98.402149 -116.057 -91.484673 -410.0386 0 27607 -410.03892 -410.03892 47.481626 57.338321 57.211239 27.895319 -410.03892 0 Loop time of 0.0243599 on 1 procs for 11 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.03812383 -410.038924907 -410.038924907 Force two-norm initial, final = 0.327548 0.0974273 Force max component initial, final = 0.262531 0.0492345 Final line search alpha, max atom move = 6.58714e-07 3.24314e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019345 | 0.019345 | 0.019345 | 0.0 | 79.41 Neigh | 0.0022774 | 0.0022774 | 0.0022774 | 0.0 | 9.35 Comm | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 3.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.001884 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27607 -410.03969 -410.03969 72.167373 82.974193 57.282335 76.245591 -410.03969 0 27608 -410.03969 -410.03969 72.167373 82.974193 57.282335 76.245591 -410.03969 0 Loop time of 0.0185568 on 1 procs for 1 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.039692413 -410.039692413 -410.039692413 Force two-norm initial, final = 0.128922 0.128922 Force max component initial, final = 0.0712379 0.0712379 Final line search alpha, max atom move = 5.35487e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015565 | 0.015565 | 0.015565 | 0.0 | 83.88 Neigh | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 3.94 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001675 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27608 -410.04962 -410.04962 17.678236 77.356589 64.819755 -89.141635 -410.04962 0 27619 -410.05011 -410.05011 145.18886 218.9971 146.56864 70.000851 -410.05011 0 Loop time of 0.0271778 on 1 procs for 11 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.049617939 -410.050108742 -410.050108742 Force two-norm initial, final = 0.127817 0.237503 Force max component initial, final = 0.076533 0.188011 Final line search alpha, max atom move = 1.83192e-07 3.44422e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019012 | 0.019012 | 0.019012 | 0.0 | 69.95 Neigh | 0.0051956 | 0.0051956 | 0.0051956 | 0.0 | 19.12 Comm | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.001898 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27619 -410.06878 -410.06878 31.356681 204.76277 160.37889 -271.07162 -410.06878 0 27627 -410.0692 -410.0692 17.866645 30.731028 27.362328 -4.4934209 -410.0692 0 Loop time of 0.0297198 on 1 procs for 8 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.068782964 -410.069201658 -410.069201658 Force two-norm initial, final = 0.333931 0.0539 Force max component initial, final = 0.232707 0.0263788 Final line search alpha, max atom move = 4.0098e-06 1.05774e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019936 | 0.019936 | 0.019936 | 0.0 | 67.08 Neigh | 0.0065172 | 0.0065172 | 0.0065172 | 0.0 | 21.93 Comm | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.00208 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 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 : 27627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27627 -410.09684 -410.09684 -129.59043 34.789608 43.514645 -467.07553 -410.09684 0 27640 -410.09791 -410.09791 29.261416 33.025403 32.853338 21.905508 -410.09791 0 Loop time of 0.0368268 on 1 procs for 13 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.096838612 -410.097913524 -410.097913524 Force two-norm initial, final = 0.421282 0.0605937 Force max component initial, final = 0.400963 0.0283456 Final line search alpha, max atom move = 1.97175e-06 5.58905e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023968 | 0.023968 | 0.023968 | 0.0 | 65.08 Neigh | 0.0086794 | 0.0086794 | 0.0086794 | 0.0 | 23.57 Comm | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.12 Other | | 0.002732 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 27640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27640 -410.13447 -410.13447 -138.41266 59.317163 46.819406 -521.37454 -410.13447 0 27648 -410.13592 -410.13592 6.1596177 -14.869085 -27.336489 60.684428 -410.13592 0 Loop time of 0.0338831 on 1 procs for 8 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.134470527 -410.135920218 -410.135920218 Force two-norm initial, final = 0.483795 0.0899941 Force max component initial, final = 0.447511 0.0520959 Final line search alpha, max atom move = 8.00162e-07 4.16852e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02443 | 0.02443 | 0.02443 | 0.0 | 72.10 Neigh | 0.005584 | 0.005584 | 0.005584 | 0.0 | 16.48 Comm | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002622 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 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 : 27648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27648 -410.18085 -410.18085 -178.34662 19.993628 -18.262759 -536.77072 -410.18085 0 27659 -410.18373 -410.18373 108.04964 264.2419 7.7714301 52.135598 -410.18373 0 Loop time of 0.030225 on 1 procs for 11 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.180850572 -410.183730799 -410.183730799 Force two-norm initial, final = 0.49627 0.242201 Force max component initial, final = 0.46066 0.226744 Final line search alpha, max atom move = 1.64915e-07 3.73936e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022632 | 0.022632 | 0.022632 | 0.0 | 74.88 Neigh | 0.0041583 | 0.0041583 | 0.0041583 | 0.0 | 13.76 Comm | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.11 Other | | 0.002329 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27659 -410.23738 -410.23738 -84.120324 318.40737 10.026279 -580.79462 -410.23738 0 27662 -410.23764 -410.23764 90.52403 136.31087 61.23238 74.028835 -410.23764 0 Loop time of 0.018537 on 1 procs for 3 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.237381617 -410.237640848 -410.237640848 Force two-norm initial, final = 0.58626 0.20171 Force max component initial, final = 0.498313 0.116912 Final line search alpha, max atom move = 1.63143e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015739 | 0.015739 | 0.015739 | 0.0 | 84.91 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.98 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001494 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27662 -410.29181 -410.29181 -82.526822 221.72518 51.658023 -520.96366 -410.29181 0 27690 -410.29837 -410.29837 121.73464 185.34988 55.798821 124.05523 -410.29837 0 Loop time of 0.0516732 on 1 procs for 28 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.29180765 -410.298372105 -410.298372105 Force two-norm initial, final = 0.568949 0.209314 Force max component initial, final = 0.446921 0.158964 Final line search alpha, max atom move = 2.39972e-07 3.8147e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035194 | 0.035194 | 0.035194 | 0.0 | 68.11 Neigh | 0.010873 | 0.010873 | 0.010873 | 0.0 | 21.04 Comm | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003616 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27690 -410.35394 -410.35394 -26.657618 348.10723 21.580316 -449.6604 -410.35394 0 27700 -410.35524 -410.35524 -193.85021 -2.0657479 -540.68089 -38.803981 -410.35524 0 27708 -410.35594 -410.35594 64.413871 143.90626 -28.409393 77.744749 -410.35594 0 Loop time of 0.044688 on 1 procs for 18 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.353938596 -410.355940806 -410.355940806 Force two-norm initial, final = 0.51655 0.153096 Force max component initial, final = 0.385677 0.123396 Final line search alpha, max atom move = 3.04085e-07 3.75228e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034226 | 0.034226 | 0.034226 | 0.0 | 76.59 Neigh | 0.005065 | 0.005065 | 0.005065 | 0.0 | 11.33 Comm | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 3.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.10 Other | | 0.003824 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 27708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27708 -410.40348 -410.40348 -74.387264 296.58432 -89.213499 -430.53261 -410.40348 0 27713 -410.4036 -410.4036 8.9233146 35.219824 -19.960683 11.510802 -410.4036 0 Loop time of 0.0335212 on 1 procs for 5 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.403484241 -410.403596099 -410.403596099 Force two-norm initial, final = 0.470078 0.122871 Force max component initial, final = 0.369237 0.0375813 Final line search alpha, max atom move = 6.31648e-07 2.37381e-08 Iterations, force evaluations = 5 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027981 | 0.027981 | 0.027981 | 0.0 | 83.47 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 3.33 Comm | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.003357 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27713 -410.4367 -410.4367 -119.46126 115.0651 -90.980235 -382.46866 -410.4367 0 27727 -410.43984 -410.43984 63.332251 71.033926 43.450645 75.512182 -410.43984 0 Loop time of 0.032342 on 1 procs for 14 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43670022 -410.439843592 -410.439843592 Force two-norm initial, final = 0.410751 0.127676 Force max component initial, final = 0.327996 0.0647615 Final line search alpha, max atom move = 5.93876e-07 3.84603e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024603 | 0.024603 | 0.024603 | 0.0 | 76.07 Neigh | 0.0042803 | 0.0042803 | 0.0042803 | 0.0 | 13.23 Comm | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002366 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 27727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27727 -410.45794 -410.45794 -37.454815 97.375659 -19.751336 -189.98877 -410.45794 0 27729 -410.45795 -410.45795 88.837703 71.874678 64.944848 129.69358 -410.45795 0 Loop time of 0.0166271 on 1 procs for 2 steps with 116 atoms 120.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457935885 -410.457949714 -410.457949714 Force two-norm initial, final = 0.225592 0.189973 Force max component initial, final = 0.162904 0.111212 Final line search alpha, max atom move = 1.64664e-07 1.83126e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014008 | 0.014008 | 0.014008 | 0.0 | 84.25 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 4.37 Comm | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001381 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27729 -410.4578 -410.4578 64.611156 86.977687 43.222615 63.633164 -410.4578 0 27731 -410.4578 -410.4578 52.925791 74.038433 32.60586 52.133079 -410.4578 0 Loop time of 0.0179739 on 1 procs for 2 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457800701 -410.457802046 -410.457802046 Force two-norm initial, final = 0.165731 0.156027 Force max component initial, final = 0.0745713 0.063478 Final line search alpha, max atom move = 3.00474e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015912 | 0.015912 | 0.015912 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001534 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 27731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27731 -410.43924 -410.43924 114.45613 88.015292 58.478702 196.87439 -410.43924 0 27732 -410.43924 -410.43924 114.45613 88.015292 58.478702 196.87439 -410.43924 0 Loop time of 0.0221932 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439238201 -410.439238201 -410.439238201 Force two-norm initial, final = 0.210332 0.210332 Force max component initial, final = 0.168794 0.168794 Final line search alpha, max atom move = 2.25997e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018476 | 0.018476 | 0.018476 | 0.0 | 83.25 Neigh | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 4.19 Comm | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.002079 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 27732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27732 -410.40291 -410.40291 231.79211 54.728512 113.64605 527.00177 -410.40291 0 27733 -410.40291 -410.40291 231.79211 54.728512 113.64605 527.00177 -410.40291 0 Loop time of 0.0235569 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.402909808 -410.402909808 -410.402909808 Force two-norm initial, final = 0.471819 0.471819 Force max component initial, final = 0.451835 0.451835 Final line search alpha, max atom move = 4.22134e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019382 | 0.019382 | 0.019382 | 0.0 | 82.28 Neigh | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 5.00 Comm | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002255 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27733 -410.35022 -410.35022 364.12932 -77.323789 170.82398 998.88777 -410.35022 0 27741 -410.35242 -410.35242 -35.028591 24.951417 3.73347 -133.77066 -410.35242 0 Loop time of 0.026916 on 1 procs for 8 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.350223974 -410.352419252 -410.352419252 Force two-norm initial, final = 0.89689 0.134672 Force max component initial, final = 0.856415 0.114661 Final line search alpha, max atom move = 7.74395e-07 8.87932e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019106 | 0.019106 | 0.019106 | 0.0 | 70.98 Neigh | 0.0047798 | 0.0047798 | 0.0047798 | 0.0 | 17.76 Comm | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.002023 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27741 -410.28903 -410.28903 91.501659 -188.22122 36.791012 425.93519 -410.28903 0 27756 -410.29123 -410.29123 59.830187 129.94604 2.5021289 47.042388 -410.29123 0 Loop time of 0.0322611 on 1 procs for 15 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 = -410.289033672 -410.291226552 -410.291226552 Force two-norm initial, final = 0.445402 0.135897 Force max component initial, final = 0.365299 0.111481 Final line search alpha, max atom move = 6.29121e-07 7.01351e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024805 | 0.024805 | 0.024805 | 0.0 | 76.89 Neigh | 0.0038934 | 0.0038934 | 0.0038934 | 0.0 | 12.07 Comm | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.002472 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 9 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 : 27756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27756 -410.22246 -410.22246 199.14348 -83.158895 6.0654229 674.5239 -410.22246 0 27787 -410.22504 -410.22504 32.858185 75.708797 64.873023 -42.007263 -410.22504 0 Loop time of 0.0595891 on 1 procs for 31 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 = -410.222458256 -410.225040797 -410.225040797 Force two-norm initial, final = 0.609263 0.105328 Force max component initial, final = 0.57853 0.0649554 Final line search alpha, max atom move = 5.8728e-07 3.8147e-08 Iterations, force evaluations = 31 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03878 | 0.03878 | 0.03878 | 0.0 | 65.08 Neigh | 0.0143 | 0.0143 | 0.0143 | 0.0 | 24.00 Comm | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004132 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27787 -410.25746 -410.25746 -158.16783 9.1283801 103.97489 -587.60676 -410.25746 0 27798 -410.25876 -410.25876 -0.72053635 11.898974 -64.287195 50.226612 -410.25876 0 Loop time of 0.0442462 on 1 procs for 11 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.257463933 -410.258755815 -410.258755815 Force two-norm initial, final = 0.538033 0.0830796 Force max component initial, final = 0.504063 0.0551293 Final line search alpha, max atom move = 1.38391e-06 7.62939e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032187 | 0.032187 | 0.032187 | 0.0 | 72.75 Neigh | 0.0068061 | 0.0068061 | 0.0068061 | 0.0 | 15.38 Comm | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003625 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27798 -410.19522 -410.19522 167.93665 -119.50406 -62.102989 685.417 -410.19522 0 27799 -410.19522 -410.19522 167.93665 -119.50406 -62.102989 685.417 -410.19522 0 Loop time of 0.0246401 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.19522009 -410.19522009 -410.19522009 Force two-norm initial, final = 0.625232 0.625232 Force max component initial, final = 0.587883 0.587883 Final line search alpha, max atom move = 1.62222e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020457 | 0.020457 | 0.020457 | 0.0 | 83.02 Neigh | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 4.89 Comm | 0.000741 | 0.000741 | 0.000741 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.002217 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 27799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27799 -410.13353 -410.13353 369.63709 -199.2551 -73.57422 1381.7406 -410.13353 0 27800 -410.13369 -410.13369 -513.49039 -589.01836 -550.19944 -401.25339 -410.13369 0 27814 -410.13963 -410.13963 55.401731 65.682033 54.812937 45.710223 -410.13963 0 Loop time of 0.0339839 on 1 procs for 15 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.133528749 -410.139633379 -410.139633379 Force two-norm initial, final = 1.25427 0.11474 Force max component initial, final = 1.18512 0.0563664 Final line search alpha, max atom move = 5.63497e-07 3.17623e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024104 | 0.024104 | 0.024104 | 0.0 | 70.93 Neigh | 0.0060158 | 0.0060158 | 0.0060158 | 0.0 | 17.70 Comm | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.00255 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 27814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27814 -410.0895 -410.0895 257.39028 28.488052 35.811282 707.87151 -410.0895 0 27815 -410.0895 -410.0895 257.39028 28.488052 35.811282 707.87151 -410.0895 0 Loop time of 0.018455 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.089501012 -410.089501012 -410.089501012 Force two-norm initial, final = 0.653015 0.653015 Force max component initial, final = 0.607325 0.607325 Final line search alpha, max atom move = 1.57029e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015138 | 0.015138 | 0.015138 | 0.0 | 82.02 Neigh | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 6.36 Comm | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.00155 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27815 -410.04752 -410.04752 459.87825 17.666875 14.253893 1347.714 -410.04752 0 27840 -410.05837 -410.05837 44.56222 23.996387 18.716174 90.9741 -410.05837 0 Loop time of 0.0531709 on 1 procs for 25 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.047520506 -410.058370979 -410.058370979 Force two-norm initial, final = 1.22351 0.113552 Force max component initial, final = 1.15628 0.0780363 Final line search alpha, max atom move = 4.58029e-07 3.57429e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033645 | 0.033645 | 0.033645 | 0.0 | 63.28 Neigh | 0.013694 | 0.013694 | 0.013694 | 0.0 | 25.75 Comm | 0.0021436 | 0.0021436 | 0.0021436 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.07 Other | | 0.003649 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 29 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 : 27840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27840 -410.03294 -410.03294 216.38499 53.022394 7.8197716 588.3128 -410.03294 0 27861 -410.03633 -410.03633 44.062239 93.607562 93.156287 -54.577133 -410.03633 0 Loop time of 0.0545242 on 1 procs for 21 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.032935853 -410.03632837 -410.03632837 Force two-norm initial, final = 0.522868 0.133783 Force max component initial, final = 0.504974 0.0803675 Final line search alpha, max atom move = 4.80103e-07 3.85847e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031969 | 0.031969 | 0.031969 | 0.0 | 58.63 Neigh | 0.01656 | 0.01656 | 0.01656 | 0.0 | 30.37 Comm | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.06 Other | | 0.003655 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 34 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 : 27861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27861 -410.02295 -410.02295 171.1256 143.36312 89.259154 280.75452 -410.02295 0 27862 -410.02295 -410.02295 171.1256 143.36312 89.259154 280.75452 -410.02295 0 Loop time of 0.01717 on 1 procs for 1 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.022946411 -410.022946411 -410.022946411 Force two-norm initial, final = 0.292213 0.292213 Force max component initial, final = 0.241033 0.241033 Final line search alpha, max atom move = 7.91323e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01443 | 0.01443 | 0.01443 | 0.0 | 84.04 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 4.26 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001467 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 27862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27862 -410.01897 -410.01897 233.70559 183.10192 88.011717 430.00315 -410.01897 0 27869 -410.01962 -410.01962 86.909723 16.364604 61.01177 183.35279 -410.01962 0 Loop time of 0.0248079 on 1 procs for 7 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.018966546 -410.0196176 -410.0196176 Force two-norm initial, final = 0.422946 0.185626 Force max component initial, final = 0.369166 0.157421 Final line search alpha, max atom move = 2.12533e-07 3.3457e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01802 | 0.01802 | 0.01802 | 0.0 | 72.64 Neigh | 0.0040686 | 0.0040686 | 0.0040686 | 0.0 | 16.40 Comm | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.00179 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 27869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27869 -410.02487 -410.02487 66.244212 23.546419 61.601271 113.58495 -410.02487 0 27870 -410.02487 -410.02487 66.244212 23.546419 61.601271 113.58495 -410.02487 0 Loop time of 0.0229619 on 1 procs for 1 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.024874102 -410.024874102 -410.024874102 Force two-norm initial, final = 0.145474 0.145474 Force max component initial, final = 0.0975297 0.0975297 Final line search alpha, max atom move = 3.91132e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018912 | 0.018912 | 0.018912 | 0.0 | 82.36 Neigh | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 4.94 Comm | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002185 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 27870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27870 -410.03872 -410.03872 -26.058853 9.371685 63.686224 -151.23447 -410.03872 0 27880 -410.03945 -410.03945 37.094987 43.875067 42.588179 24.821715 -410.03945 0 Loop time of 0.032326 on 1 procs for 10 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.038717659 -410.039452826 -410.039452826 Force two-norm initial, final = 0.201159 0.0728273 Force max component initial, final = 0.129857 0.0376712 Final line search alpha, max atom move = 1.68136e-06 6.33391e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022972 | 0.022972 | 0.022972 | 0.0 | 71.06 Neigh | 0.0056217 | 0.0056217 | 0.0056217 | 0.0 | 17.39 Comm | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002525 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 27880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27880 -410.06244 -410.06244 -101.13451 37.324193 47.848958 -388.57668 -410.06244 0 27900 -410.06364 -410.06364 17.852845 -35.121904 12.664121 76.01632 -410.06364 0 27901 -410.06364 -410.06364 17.852845 -35.121904 12.664121 76.01632 -410.06364 0 Loop time of 0.0476868 on 1 procs for 21 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 = -410.062440932 -410.063639039 -410.063639039 Force two-norm initial, final = 0.359447 0.0803669 Force max component initial, final = 0.333624 0.0652735 Final line search alpha, max atom move = 1.16883e-06 7.62939e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0302 | 0.0302 | 0.0302 | 0.0 | 63.33 Neigh | 0.012374 | 0.012374 | 0.012374 | 0.0 | 25.95 Comm | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 3.98 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003154 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 29 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 : 27901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27901 -410.09647 -410.09647 -144.98641 -16.689583 22.782946 -441.05258 -410.09647 0 27917 -410.0975 -410.0975 3.9696211 21.294885 -5.3618631 -4.0241582 -410.0975 0 Loop time of 0.0362928 on 1 procs for 16 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 = -410.096468239 -410.097504891 -410.097504891 Force two-norm initial, final = 0.397893 0.0380723 Force max component initial, final = 0.378628 0.0182783 Final line search alpha, max atom move = 8.34803e-06 1.52588e-07 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0265 | 0.0265 | 0.0265 | 0.0 | 73.02 Neigh | 0.005882 | 0.005882 | 0.005882 | 0.0 | 16.21 Comm | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002571 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 27917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27917 -410.13956 -410.13956 -176.1534 55.240933 6.0627527 -589.76388 -410.13956 0 27927 -410.14081 -410.14081 43.02683 51.362525 50.062734 27.655231 -410.14081 0 Loop time of 0.0334549 on 1 procs for 10 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.139555654 -410.140814402 -410.140814402 Force two-norm initial, final = 0.532039 0.0935911 Force max component initial, final = 0.506217 0.044075 Final line search alpha, max atom move = 8.65501e-07 3.8147e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02432 | 0.02432 | 0.02432 | 0.0 | 72.69 Neigh | 0.0054178 | 0.0054178 | 0.0054178 | 0.0 | 16.19 Comm | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002506 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 13 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 : 27927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27927 -410.19058 -410.19058 -149.3541 89.932376 59.980577 -597.97525 -410.19058 0 27930 -410.1908 -410.1908 117.68152 151.76638 142.10632 59.171873 -410.1908 0 Loop time of 0.0203471 on 1 procs for 3 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.190575753 -410.190797319 -410.190797319 Force two-norm initial, final = 0.552866 0.260237 Force max component initial, final = 0.513166 0.130207 Final line search alpha, max atom move = 1.46486e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017234 | 0.017234 | 0.017234 | 0.0 | 84.70 Neigh | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 3.74 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.22 Other | | 0.001709 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27930 -410.24338 -410.24338 -68.835335 202.44465 146.29479 -555.24545 -410.24338 0 27971 -410.25334 -410.25334 26.693944 95.094934 -70.722271 55.70917 -410.25334 0 Loop time of 0.0679951 on 1 procs for 41 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.243377798 -410.25333647 -410.25333647 Force two-norm initial, final = 0.621874 0.118156 Force max component initial, final = 0.476403 0.0815766 Final line search alpha, max atom move = 5.42195e-07 4.42304e-08 Iterations, force evaluations = 41 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050473 | 0.050473 | 0.050473 | 0.0 | 74.23 Neigh | 0.0098279 | 0.0098279 | 0.0098279 | 0.0 | 14.45 Comm | 0.0024083 | 0.0024083 | 0.0024083 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.005235 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 27971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27971 -410.31172 -410.31172 -136.11486 233.01988 -81.66639 -559.69807 -410.31172 0 27988 -410.31361 -410.31361 92.165831 46.149041 157.91655 72.431902 -410.31361 0 Loop time of 0.0365481 on 1 procs for 17 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.311720428 -410.313606622 -410.313606622 Force two-norm initial, final = 0.553727 0.164746 Force max component initial, final = 0.480152 0.135466 Final line search alpha, max atom move = 2.81599e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029779 | 0.029779 | 0.029779 | 0.0 | 81.48 Neigh | 0.002491 | 0.002491 | 0.002491 | 0.0 | 6.82 Comm | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.11 Other | | 0.00313 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27988 -410.36684 -410.36684 -51.883717 209.42158 122.75111 -487.82385 -410.36684 0 28000 -410.36891 -410.36891 -77.543524 6.6193722 -76.846809 -162.40314 -410.36891 0 28003 -410.36894 -410.36894 25.509689 21.758072 16.432073 38.338923 -410.36894 0 Loop time of 0.042835 on 1 procs for 15 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.366837046 -410.368936011 -410.368936011 Force two-norm initial, final = 0.500946 0.0974116 Force max component initial, final = 0.418415 0.0328915 Final line search alpha, max atom move = 1.15978e-06 3.8147e-08 Iterations, force evaluations = 15 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031491 | 0.031491 | 0.031491 | 0.0 | 73.52 Neigh | 0.0064542 | 0.0064542 | 0.0064542 | 0.0 | 15.07 Comm | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 3.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003346 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28003 -410.41191 -410.41191 -120.1972 134.94677 -43.613628 -451.92473 -410.41191 0 28017 -410.41406 -410.41406 63.614465 148.39408 -12.084167 54.533481 -410.41406 0 Loop time of 0.035341 on 1 procs for 14 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.41191225 -410.414064115 -410.414064115 Force two-norm initial, final = 0.447954 0.168318 Force max component initial, final = 0.387595 0.127241 Final line search alpha, max atom move = 3.03919e-07 3.86709e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027804 | 0.027804 | 0.027804 | 0.0 | 78.67 Neigh | 0.0036082 | 0.0036082 | 0.0036082 | 0.0 | 10.21 Comm | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002758 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28017 -410.44321 -410.44321 -75.663639 182.36236 -78.343413 -331.00987 -410.44321 0 28019 -410.44329 -410.44329 134.7505 157.5553 100.93219 145.764 -410.44329 0 Loop time of 0.0225899 on 1 procs for 2 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443210947 -410.443294097 -410.443294097 Force two-norm initial, final = 0.372207 0.264616 Force max component initial, final = 0.283848 0.135069 Final line search alpha, max atom move = 9.33427e-08 1.26078e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019122 | 0.019122 | 0.019122 | 0.0 | 84.65 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.28 Comm | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.002009 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28019 -410.45528 -410.45528 45.973525 148.77762 59.942067 -70.79911 -410.45528 0 28020 -410.45528 -410.45528 45.973525 148.77762 59.942067 -70.79911 -410.45528 0 Loop time of 0.018276 on 1 procs for 1 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455280736 -410.455280736 -410.455280736 Force two-norm initial, final = 0.259298 0.259298 Force max component initial, final = 0.12756 0.12756 Final line search alpha, max atom move = 1.49525e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016216 | 0.016216 | 0.016216 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001539 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28020 -410.44957 -410.44957 41.82814 140.76897 65.562097 -80.846645 -410.44957 0 28021 -410.44957 -410.44957 41.82814 140.76897 65.562097 -80.846645 -410.44957 0 Loop time of 0.0161769 on 1 procs for 1 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.449571878 -410.449571878 -410.449571878 Force two-norm initial, final = 0.250356 0.250356 Force max component initial, final = 0.120694 0.120694 Final line search alpha, max atom move = 1.58032e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014485 | 0.014485 | 0.014485 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001248 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28021 -410.42639 -410.42639 113.92522 121.89767 112.01013 107.86788 -410.42639 0 28022 -410.42639 -410.42639 113.92522 121.89767 112.01013 107.86788 -410.42639 0 Loop time of 0.016746 on 1 procs for 1 steps with 116 atoms 119.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.426389605 -410.426389605 -410.426389605 Force two-norm initial, final = 0.220468 0.220468 Force max component initial, final = 0.104514 0.104514 Final line search alpha, max atom move = 1.82497e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01384 | 0.01384 | 0.01384 | 0.0 | 82.65 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 6.63 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001273 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28022 -410.38659 -410.38659 223.98833 38.876339 175.32808 457.76058 -410.38659 0 28026 -410.38663 -410.38663 54.879355 52.60505 64.91048 47.122536 -410.38663 0 Loop time of 0.0223951 on 1 procs for 4 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386592581 -410.386627209 -410.386627209 Force two-norm initial, final = 0.429795 0.116345 Force max component initial, final = 0.392479 0.0556596 Final line search alpha, max atom move = 5.83065e-07 3.24532e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017664 | 0.017664 | 0.017664 | 0.0 | 78.87 Neigh | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 10.42 Comm | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001656 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28026 -410.33203 -410.33203 172.62541 -123.72046 118.04312 523.55357 -410.33203 0 28036 -410.33344 -410.33344 35.135394 24.54662 22.769508 58.090054 -410.33344 0 Loop time of 0.0289769 on 1 procs for 10 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.33203107 -410.333437018 -410.333437018 Force two-norm initial, final = 0.502273 0.080779 Force max component initial, final = 0.448946 0.0498059 Final line search alpha, max atom move = 9.3887e-07 4.67613e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021725 | 0.021725 | 0.021725 | 0.0 | 74.97 Neigh | 0.0040298 | 0.0040298 | 0.0040298 | 0.0 | 13.91 Comm | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002243 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28036 -410.26963 -410.26963 157.85149 -194.61229 48.700239 619.46653 -410.26963 0 28062 -410.27155 -410.27155 6.4160257 22.459221 -3.4848903 0.27374648 -410.27155 0 Loop time of 0.043916 on 1 procs for 26 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 = -410.269633196 -410.271554355 -410.271554355 Force two-norm initial, final = 0.58283 0.0277126 Force max component initial, final = 0.531255 0.019268 Final line search alpha, max atom move = 8.71787e-06 1.67976e-07 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031044 | 0.031044 | 0.031044 | 0.0 | 70.69 Neigh | 0.0082092 | 0.0082092 | 0.0082092 | 0.0 | 18.69 Comm | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.002983 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28062 -410.20472 -410.20472 159.89326 -151.73189 -3.7490451 635.16071 -410.20472 0 28070 -410.20617 -410.20617 68.467206 42.936519 83.432135 79.032963 -410.20617 0 Loop time of 0.0260239 on 1 procs for 8 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.204719526 -410.20617276 -410.20617276 Force two-norm initial, final = 0.590398 0.129508 Force max component initial, final = 0.544789 0.0715733 Final line search alpha, max atom move = 4.55595e-07 3.26084e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0194 | 0.0194 | 0.0194 | 0.0 | 74.55 Neigh | 0.0037568 | 0.0037568 | 0.0037568 | 0.0 | 14.44 Comm | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.001957 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28070 -410.14229 -410.14229 256.08292 -56.676683 66.787839 758.13762 -410.14229 0 28079 -410.14444 -410.14444 88.780744 -29.402819 0.098309385 295.64674 -410.14444 0 Loop time of 0.032248 on 1 procs for 9 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 = -410.142285381 -410.144444166 -410.144444166 Force two-norm initial, final = 0.68119 0.27104 Force max component initial, final = 0.650334 0.253592 Final line search alpha, max atom move = 1.50427e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022912 | 0.022912 | 0.022912 | 0.0 | 71.05 Neigh | 0.0057189 | 0.0057189 | 0.0057189 | 0.0 | 17.73 Comm | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.00239 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28079 -410.08862 -410.08862 291.39215 -81.348486 -21.119439 976.64436 -410.08862 0 28095 -410.09262 -410.09262 58.858682 136.30339 36.762144 3.5105082 -410.09262 0 Loop time of 0.0390151 on 1 procs for 16 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.088617308 -410.092623766 -410.092623766 Force two-norm initial, final = 0.863144 0.153839 Force max component initial, final = 0.837915 0.116996 Final line search alpha, max atom move = 2.954e-07 3.45607e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027318 | 0.027318 | 0.027318 | 0.0 | 70.02 Neigh | 0.0073075 | 0.0073075 | 0.0073075 | 0.0 | 18.73 Comm | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002938 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 28095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28095 -410.05008 -410.05008 254.595 115.78051 23.207354 624.79713 -410.05008 0 28100 -410.05079 -410.05079 -50.377589 -458.06419 -445.82337 752.75479 -410.05079 0 28103 -410.0511 -410.0511 154.93112 151.25281 151.73263 161.80792 -410.0511 0 Loop time of 0.031373 on 1 procs for 8 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.050080705 -410.051104694 -410.051104694 Force two-norm initial, final = 0.563683 0.246356 Force max component initial, final = 0.536194 0.138841 Final line search alpha, max atom move = 1.37377e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02202 | 0.02202 | 0.02202 | 0.0 | 70.19 Neigh | 0.0059376 | 0.0059376 | 0.0059376 | 0.0 | 18.93 Comm | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 3.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.11 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002226 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28103 -410.01922 -410.01922 340.66872 161.38941 145.46846 715.14831 -410.01922 0 28125 -410.02332 -410.02332 44.151812 54.455902 48.747228 29.252305 -410.02332 0 Loop time of 0.057771 on 1 procs for 22 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.019219492 -410.023319581 -410.023319581 Force two-norm initial, final = 0.660377 0.103816 Force max component initial, final = 0.6138 0.0467523 Final line search alpha, max atom move = 6.8802e-07 3.21665e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036605 | 0.036605 | 0.036605 | 0.0 | 63.36 Neigh | 0.014595 | 0.014595 | 0.014595 | 0.0 | 25.26 Comm | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.004218 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 33 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 : 28125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28125 -410.0037 -410.0037 200.53236 96.87296 51.962262 452.76187 -410.0037 0 28132 -410.00494 -410.00494 36.533837 -53.775789 -89.952979 253.33028 -410.00494 0 Loop time of 0.0286021 on 1 procs for 7 steps with 116 atoms 111.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.00370343 -410.004938231 -410.004938231 Force two-norm initial, final = 0.434102 0.257166 Force max component initial, final = 0.388706 0.217517 Final line search alpha, max atom move = 1.75375e-07 3.8147e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021441 | 0.021441 | 0.021441 | 0.0 | 74.96 Neigh | 0.0037954 | 0.0037954 | 0.0037954 | 0.0 | 13.27 Comm | 0.001024 | 0.001024 | 0.001024 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002321 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28132 -409.99634 -409.99634 135.50433 -6.0131903 -84.996699 497.52288 -409.99634 0 28186 -409.9997 -409.9997 43.390903 54.056577 62.331044 13.785088 -409.9997 0 Loop time of 0.125493 on 1 procs for 54 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 = -409.996343523 -409.99970099 -409.99970099 Force two-norm initial, final = 0.445499 0.085383 Force max component initial, final = 0.42721 0.0535354 Final line search alpha, max atom move = 1.28662e-06 6.88799e-08 Iterations, force evaluations = 54 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091454 | 0.091454 | 0.091454 | 0.0 | 72.88 Neigh | 0.019144 | 0.019144 | 0.019144 | 0.0 | 15.26 Comm | 0.0044873 | 0.0044873 | 0.0044873 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.08 Other | | 0.0103 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28186 -410.00062 -410.00062 58.603838 76.119213 63.016772 36.67553 -410.00062 0 28187 -410.00062 -410.00062 58.603838 76.119213 63.016772 36.67553 -410.00062 0 Loop time of 0.0146811 on 1 procs for 1 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.000617865 -410.000617865 -410.000617865 Force two-norm initial, final = 0.101107 0.101107 Force max component initial, final = 0.0653691 0.0653691 Final line search alpha, max atom move = 1.16713e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01296 | 0.01296 | 0.01296 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001291 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28187 -410.00986 -410.00986 -7.6222406 68.5939 56.124897 -147.58552 -410.00986 0 28188 -410.00986 -410.00986 -7.6222406 68.5939 56.124897 -147.58552 -410.00986 0 Loop time of 0.015538 on 1 procs for 1 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.009864542 -410.009864542 -410.009864542 Force two-norm initial, final = 0.161939 0.161939 Force max component initial, final = 0.126742 0.126742 Final line search alpha, max atom move = 3.0098e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013042 | 0.013042 | 0.013042 | 0.0 | 83.94 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 4.85 Comm | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001202 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28188 -410.02735 -410.02735 -133.2577 54.971557 44.5875 -499.33215 -410.02735 0 28190 -410.02744 -410.02744 132.19548 182.01156 177.24374 37.331153 -410.02744 0 Loop time of 0.0250101 on 1 procs for 2 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.027352179 -410.027435356 -410.027435356 Force two-norm initial, final = 0.456308 0.262779 Force max component initial, final = 0.428813 0.156271 Final line search alpha, max atom move = 1.13945e-07 1.78062e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020712 | 0.020712 | 0.020712 | 0.0 | 82.82 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 4.49 Comm | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002346 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28190 -410.05311 -410.05311 -24.828869 187.10688 166.52843 -428.12192 -410.05311 0 28200 -410.05685 -410.05685 -114.36192 -223.26151 3.0386321 -122.86289 -410.05685 0 28219 -410.05736 -410.05736 26.444263 38.82688 38.37972 2.1261884 -410.05736 0 Loop time of 0.0556581 on 1 procs for 29 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.053105961 -410.057356261 -410.057356261 Force two-norm initial, final = 0.497113 0.050516 Force max component initial, final = 0.367586 0.0333307 Final line search alpha, max atom move = 2.70934e-06 9.03044e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037742 | 0.037742 | 0.037742 | 0.0 | 67.81 Neigh | 0.011681 | 0.011681 | 0.011681 | 0.0 | 20.99 Comm | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 3.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.00405 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28219 -410.0948 -410.0948 -151.49795 66.538084 40.716682 -561.7486 -410.0948 0 28232 -410.0962 -410.0962 37.13013 34.698454 32.643405 44.048531 -410.0962 0 Loop time of 0.029778 on 1 procs for 13 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.094802903 -410.096204569 -410.096204569 Force two-norm initial, final = 0.50823 0.0754156 Force max component initial, final = 0.482255 0.0378203 Final line search alpha, max atom move = 1.36754e-06 5.17206e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021533 | 0.021533 | 0.021533 | 0.0 | 72.31 Neigh | 0.0049355 | 0.0049355 | 0.0049355 | 0.0 | 16.57 Comm | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.00217 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 28232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28232 -410.14258 -410.14258 -153.52194 70.435471 43.66553 -574.66683 -410.14258 0 28241 -410.14448 -410.14448 10.702027 0.16508167 -24.19907 56.14007 -410.14448 0 Loop time of 0.0323179 on 1 procs for 9 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.142577204 -410.144480208 -410.144480208 Force two-norm initial, final = 0.536083 0.0975733 Force max component initial, final = 0.493256 0.0481952 Final line search alpha, max atom move = 7.91509e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023537 | 0.023537 | 0.023537 | 0.0 | 72.83 Neigh | 0.0050974 | 0.0050974 | 0.0050974 | 0.0 | 15.77 Comm | 0.001132 | 0.001132 | 0.001132 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002523 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28241 -410.19817 -410.19817 -185.60973 45.72248 -10.275249 -592.27643 -410.19817 0 28250 -410.20115 -410.20115 83.089419 89.158183 81.523002 78.587071 -410.20115 0 Loop time of 0.0273161 on 1 procs for 9 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.198174475 -410.201151101 -410.201151101 Force two-norm initial, final = 0.548345 0.164371 Force max component initial, final = 0.508289 0.0764932 Final line search alpha, max atom move = 3.30625e-07 2.52906e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019155 | 0.019155 | 0.019155 | 0.0 | 70.12 Neigh | 0.0052621 | 0.0052621 | 0.0052621 | 0.0 | 19.26 Comm | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001871 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28250 -410.25978 -410.25978 -97.739094 186.34399 89.722861 -569.28413 -410.25978 0 28276 -410.26459 -410.26459 29.784184 -2.6034462 43.924612 48.031387 -410.26459 0 Loop time of 0.0517499 on 1 procs for 26 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 = -410.259782246 -410.2645862 -410.2645862 Force two-norm initial, final = 0.547958 0.0782947 Force max component initial, final = 0.488439 0.0412194 Final line search alpha, max atom move = 1.85092e-06 7.62939e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034966 | 0.034966 | 0.034966 | 0.0 | 67.57 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 21.47 Comm | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.06 Other | | 0.003663 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28276 -410.3225 -410.3225 -125.46866 154.21391 33.77788 -564.39778 -410.3225 0 28300 -410.32603 -410.32603 138.49723 133.57929 68.390622 213.52176 -410.32603 0 28301 -410.32603 -410.32603 138.49723 133.57929 68.390622 213.52176 -410.32603 0 Loop time of 0.0454831 on 1 procs for 25 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.322500129 -410.326025061 -410.326025061 Force two-norm initial, final = 0.537703 0.242764 Force max component initial, final = 0.484185 0.183206 Final line search alpha, max atom move = 2.08219e-07 3.8147e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031578 | 0.031578 | 0.031578 | 0.0 | 69.43 Neigh | 0.0086951 | 0.0086951 | 0.0086951 | 0.0 | 19.12 Comm | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 3.83 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.00342 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28301 -410.37812 -410.37812 -16.661287 282.49491 29.429878 -361.90865 -410.37812 0 28314 -410.38002 -410.38002 115.40174 182.7515 24.713703 138.74004 -410.38002 0 Loop time of 0.0350718 on 1 procs for 13 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.378119756 -410.380024813 -410.380024813 Force two-norm initial, final = 0.441291 0.212971 Force max component initial, final = 0.310404 0.156703 Final line search alpha, max atom move = 2.28304e-07 3.57759e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02589 | 0.02589 | 0.02589 | 0.0 | 73.82 Neigh | 0.0051255 | 0.0051255 | 0.0051255 | 0.0 | 14.61 Comm | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002791 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28314 -410.42024 -410.42024 -50.35482 246.26583 -34.29831 -363.03198 -410.42024 0 28316 -410.42032 -410.42032 98.882417 100.51417 57.305839 138.82725 -410.42032 0 Loop time of 0.0216091 on 1 procs for 2 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.420241567 -410.420322423 -410.420322423 Force two-norm initial, final = 0.413044 0.227657 Force max component initial, final = 0.311331 0.119075 Final line search alpha, max atom move = 1.35454e-07 1.61291e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018177 | 0.018177 | 0.018177 | 0.0 | 84.12 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 3.40 Comm | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.002003 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 28316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28316 -410.44439 -410.44439 -44.991655 83.440671 5.8297628 -224.2454 -410.44439 0 28324 -410.44725 -410.44725 98.538142 183.24285 120.06647 -7.6948927 -410.44725 0 Loop time of 0.0288169 on 1 procs for 8 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.444389255 -410.447250465 -410.447250465 Force two-norm initial, final = 0.322508 0.226345 Force max component initial, final = 0.192288 0.157104 Final line search alpha, max atom move = 2.42814e-07 3.8147e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022653 | 0.022653 | 0.022653 | 0.0 | 78.61 Neigh | 0.0027478 | 0.0027478 | 0.0027478 | 0.0 | 9.54 Comm | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002432 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 7 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 : 28324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28324 -410.45517 -410.45517 14.072318 140.70789 102.28528 -200.77622 -410.45517 0 28325 -410.45517 -410.45517 14.072318 140.70789 102.28528 -200.77622 -410.45517 0 Loop time of 0.0193791 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45516595 -410.45516595 -410.45516595 Force two-norm initial, final = 0.264138 0.264138 Force max component initial, final = 0.17214 0.17214 Final line search alpha, max atom move = 1.10802e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01603 | 0.01603 | 0.01603 | 0.0 | 82.72 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 5.91 Comm | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001588 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 28325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28325 -410.44463 -410.44463 19.804282 101.5226 134.66714 -176.77689 -410.44463 0 28332 -410.4458 -410.4458 115.82213 128.28961 85.205856 133.97094 -410.4458 0 Loop time of 0.0298228 on 1 procs for 7 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.444629259 -410.445797637 -410.445797637 Force two-norm initial, final = 0.249659 0.217096 Force max component initial, final = 0.151564 0.114874 Final line search alpha, max atom move = 2.14633e-07 2.46557e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022799 | 0.022799 | 0.022799 | 0.0 | 76.45 Neigh | 0.0033922 | 0.0033922 | 0.0033922 | 0.0 | 11.37 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002592 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 28332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28332 -410.41739 -410.41739 187.64859 61.945015 153.25577 347.74497 -410.41739 0 28334 -410.4174 -410.4174 116.13203 5.7950213 87.88715 254.7139 -410.4174 0 Loop time of 0.0172911 on 1 procs for 2 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.41738863 -410.417399887 -410.417399887 Force two-norm initial, final = 0.347107 0.254708 Force max component initial, final = 0.298123 0.218372 Final line search alpha, max atom move = 1.74688e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013905 | 0.013905 | 0.013905 | 0.0 | 80.42 Neigh | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 8.30 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001352 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 28334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28334 -410.37243 -410.37243 217.65459 -135.33935 163.49789 624.80522 -410.37243 0 28344 -410.37393 -410.37393 51.587221 53.839016 55.465367 45.45728 -410.37393 0 Loop time of 0.024271 on 1 procs for 10 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.372434326 -410.373930586 -410.373930586 Force two-norm initial, final = 0.590473 0.0982915 Force max component initial, final = 0.535676 0.0475572 Final line search alpha, max atom move = 6.47077e-07 3.07732e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017957 | 0.017957 | 0.017957 | 0.0 | 73.98 Neigh | 0.003679 | 0.003679 | 0.003679 | 0.0 | 15.16 Comm | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001743 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28344 -410.31692 -410.31692 160.1738 -154.8689 109.89419 525.49611 -410.31692 0 28364 -410.31863 -410.31863 30.293986 78.950298 35.141505 -23.209846 -410.31863 0 Loop time of 0.043596 on 1 procs for 20 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.316923614 -410.318627488 -410.318627488 Force two-norm initial, final = 0.504233 0.0877868 Force max component initial, final = 0.450597 0.0677214 Final line search alpha, max atom move = 1.39928e-06 9.47611e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032466 | 0.032466 | 0.032466 | 0.0 | 74.47 Neigh | 0.0060217 | 0.0060217 | 0.0060217 | 0.0 | 13.81 Comm | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.11 Other | | 0.003489 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 28364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28364 -410.25488 -410.25488 161.12148 -125.10021 60.597832 547.86681 -410.25488 0 28381 -410.25643 -410.25643 39.715349 77.384918 13.062506 28.698623 -410.25643 0 Loop time of 0.0392771 on 1 procs for 17 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.254882755 -410.25642834 -410.25642834 Force two-norm initial, final = 0.510798 0.0836311 Force max component initial, final = 0.469835 0.0663835 Final line search alpha, max atom move = 1.01944e-06 6.76738e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028407 | 0.028407 | 0.028407 | 0.0 | 72.32 Neigh | 0.0063181 | 0.0063181 | 0.0063181 | 0.0 | 16.09 Comm | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.003101 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28381 -410.29038 -410.29038 -173.50247 1.080195 31.23637 -552.82396 -410.29038 0 28400 -410.29138 -410.29138 -21.534662 -15.572682 -50.999662 1.9683569 -410.29138 0 28421 -410.29215 -410.29215 154.56126 88.088273 86.364496 289.23103 -410.29215 0 Loop time of 0.0765779 on 1 procs for 40 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 = -410.290383077 -410.292149897 -410.292149897 Force two-norm initial, final = 0.490269 0.270138 Force max component initial, final = 0.47414 0.248106 Final line search alpha, max atom move = 1.53752e-07 3.8147e-08 Iterations, force evaluations = 40 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05087 | 0.05087 | 0.05087 | 0.0 | 66.43 Neigh | 0.016979 | 0.016979 | 0.016979 | 0.0 | 22.17 Comm | 0.0030365 | 0.0030365 | 0.0030365 | 0.0 | 3.97 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.06 Other | | 0.005627 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28421 -410.231 -410.231 324.89211 -45.473325 117.3763 902.77334 -410.231 0 28432 -410.23251 -410.23251 105.13762 167.11978 144.43277 3.860304 -410.23251 0 Loop time of 0.0298822 on 1 procs for 11 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.23100416 -410.232510188 -410.232510188 Force two-norm initial, final = 0.802347 0.201714 Force max component initial, final = 0.774054 0.143351 Final line search alpha, max atom move = 1.65804e-07 2.3768e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020756 | 0.020756 | 0.020756 | 0.0 | 69.46 Neigh | 0.0059142 | 0.0059142 | 0.0059142 | 0.0 | 19.79 Comm | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.002054 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28432 -410.17588 -410.17588 306.6573 99.76807 154.66474 665.53908 -410.17588 0 28440 -410.17779 -410.17779 25.122979 -47.495067 -14.219992 137.084 -410.17779 0 Loop time of 0.0270021 on 1 procs for 8 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.175877053 -410.177790683 -410.177790683 Force two-norm initial, final = 0.620421 0.192659 Force max component initial, final = 0.570757 0.117566 Final line search alpha, max atom move = 1.70791e-07 2.00792e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01962 | 0.01962 | 0.01962 | 0.0 | 72.66 Neigh | 0.0044556 | 0.0044556 | 0.0044556 | 0.0 | 16.50 Comm | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001931 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28440 -410.1312 -410.1312 229.10908 -76.369455 -20.15648 783.85319 -410.1312 0 28449 -410.13371 -410.13371 87.923565 115.53169 107.78432 40.454682 -410.13371 0 Loop time of 0.0335362 on 1 procs for 9 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.131203004 -410.133714554 -410.133714554 Force two-norm initial, final = 0.68832 0.162821 Force max component initial, final = 0.67241 0.0991376 Final line search alpha, max atom move = 3.67475e-07 3.64306e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022889 | 0.022889 | 0.022889 | 0.0 | 68.25 Neigh | 0.0068378 | 0.0068378 | 0.0068378 | 0.0 | 20.39 Comm | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.00255 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 28449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28449 -410.09782 -410.09782 281.30586 115.67583 89.998528 638.24321 -410.09782 0 28457 -410.09904 -410.09904 97.43482 65.260881 66.19292 160.85066 -410.09904 0 Loop time of 0.0308371 on 1 procs for 8 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.097817803 -410.099041702 -410.099041702 Force two-norm initial, final = 0.580083 0.193522 Force max component initial, final = 0.547594 0.137997 Final line search alpha, max atom move = 2.76433e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022451 | 0.022451 | 0.022451 | 0.0 | 72.80 Neigh | 0.0048423 | 0.0048423 | 0.0048423 | 0.0 | 15.70 Comm | 0.001102 | 0.001102 | 0.001102 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002414 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 28457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28457 -410.07373 -410.07373 272.01875 98.363722 44.167318 673.52521 -410.07373 0 28483 -410.07871 -410.07871 40.865811 80.402772 58.480815 -16.286154 -410.07871 0 Loop time of 0.052145 on 1 procs for 26 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 = -410.073726423 -410.078706483 -410.078706483 Force two-norm initial, final = 0.601575 0.10226 Force max component initial, final = 0.577967 0.069014 Final line search alpha, max atom move = 5.6698e-07 3.91295e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032172 | 0.032172 | 0.032172 | 0.0 | 61.70 Neigh | 0.014397 | 0.014397 | 0.014397 | 0.0 | 27.61 Comm | 0.002085 | 0.002085 | 0.002085 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.003456 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 30 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 : 28483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28483 -410.06552 -410.06552 167.9453 133.48175 41.674319 328.67982 -410.06552 0 28500 -410.06638 -410.06638 -40.821225 -47.224887 -67.535341 -7.7034468 -410.06638 0 28507 -410.06654 -410.06654 43.578762 -7.2304667 70.552435 67.414317 -410.06654 0 Loop time of 0.049823 on 1 procs for 24 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.065517789 -410.066539688 -410.066539688 Force two-norm initial, final = 0.317632 0.1007 Force max component initial, final = 0.282116 0.0605693 Final line search alpha, max atom move = 6.79467e-07 4.11549e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034786 | 0.034786 | 0.034786 | 0.0 | 69.82 Neigh | 0.0093365 | 0.0093365 | 0.0093365 | 0.0 | 18.74 Comm | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 3.72 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003786 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28507 -410.06315 -410.06315 105.93165 33.261967 64.377162 220.15581 -410.06315 0 28508 -410.06315 -410.06315 105.93165 33.261967 64.377162 220.15581 -410.06315 0 Loop time of 0.016933 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.063145877 -410.063145877 -410.063145877 Force two-norm initial, final = 0.214248 0.214248 Force max component initial, final = 0.188987 0.188987 Final line search alpha, max atom move = 2.01849e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013989 | 0.013989 | 0.013989 | 0.0 | 82.62 Neigh | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 5.72 Comm | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001446 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 28508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28508 -410.06912 -410.06912 90.385192 41.562889 71.954478 157.63821 -410.06912 0 28509 -410.06912 -410.06912 90.385192 41.562889 71.954478 157.63821 -410.06912 0 Loop time of 0.016885 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.069122776 -410.069122776 -410.069122776 Force two-norm initial, final = 0.165937 0.165937 Force max component initial, final = 0.135321 0.135321 Final line search alpha, max atom move = 2.81901e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014168 | 0.014168 | 0.014168 | 0.0 | 83.91 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 4.38 Comm | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.00145 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 28509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28509 -410.08407 -410.08407 5.7782394 27.926049 91.234476 -101.82581 -410.08407 0 28517 -410.0843 -410.0843 29.316085 22.010845 32.488113 33.449298 -410.0843 0 Loop time of 0.029408 on 1 procs for 8 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.084074663 -410.084299294 -410.084299294 Force two-norm initial, final = 0.131521 0.0593961 Force max component initial, final = 0.0874099 0.0287151 Final line search alpha, max atom move = 2.29262e-06 6.58329e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023533 | 0.023533 | 0.023533 | 0.0 | 80.02 Neigh | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 7.52 Comm | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002716 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28517 -410.10783 -410.10783 -100.12501 14.56092 55.74455 -370.68051 -410.10783 0 28530 -410.10854 -410.10854 32.439613 35.241225 9.7401901 52.337423 -410.10854 0 Loop time of 0.030494 on 1 procs for 13 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.107825774 -410.108540692 -410.108540692 Force two-norm initial, final = 0.340168 0.0694415 Force max component initial, final = 0.318192 0.0449307 Final line search alpha, max atom move = 1.44879e-06 6.50952e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022031 | 0.022031 | 0.022031 | 0.0 | 72.25 Neigh | 0.0051765 | 0.0051765 | 0.0051765 | 0.0 | 16.98 Comm | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002175 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28530 -410.14067 -410.14067 -122.72485 50.630207 29.510781 -448.31555 -410.14067 0 28549 -410.14221 -410.14221 29.780972 9.738915 38.214188 41.389814 -410.14221 0 Loop time of 0.0491209 on 1 procs for 19 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.140668501 -410.142210692 -410.142210692 Force two-norm initial, final = 0.419087 0.0569939 Force max component initial, final = 0.384788 0.035528 Final line search alpha, max atom move = 2.38443e-06 8.47143e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03311 | 0.03311 | 0.03311 | 0.0 | 67.41 Neigh | 0.010839 | 0.010839 | 0.010839 | 0.0 | 22.07 Comm | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.06 Other | | 0.003224 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28549 -410.1832 -410.1832 -144.25595 42.170124 49.682228 -524.62022 -410.1832 0 28564 -410.18494 -410.18494 229.49549 361.52921 87.150566 239.80669 -410.18494 0 Loop time of 0.038064 on 1 procs for 15 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.183203079 -410.184936606 -410.184936606 Force two-norm initial, final = 0.478251 0.380806 Force max component initial, final = 0.450213 0.310196 Final line search alpha, max atom move = 3.72166e-08 1.15445e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027993 | 0.027993 | 0.027993 | 0.0 | 73.54 Neigh | 0.0060978 | 0.0060978 | 0.0060978 | 0.0 | 16.02 Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002618 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28564 -410.23353 -410.23353 40.809686 401.7803 85.432413 -364.78365 -410.23353 0 28573 -410.23518 -410.23518 51.811786 39.760856 21.497005 94.177497 -410.23518 0 Loop time of 0.028856 on 1 procs for 9 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.233532795 -410.235179877 -410.235179877 Force two-norm initial, final = 0.503142 0.118745 Force max component initial, final = 0.344689 0.0808147 Final line search alpha, max atom move = 4.7203e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021007 | 0.021007 | 0.021007 | 0.0 | 72.80 Neigh | 0.0048883 | 0.0048883 | 0.0048883 | 0.0 | 16.94 Comm | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.001945 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28573 -410.28852 -410.28852 -132.56569 108.13368 4.7011097 -510.53187 -410.28852 0 28598 -410.29211 -410.29211 42.072656 20.970157 60.212764 45.035047 -410.29211 0 Loop time of 0.0555151 on 1 procs for 25 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.288515042 -410.292113952 -410.292113952 Force two-norm initial, final = 0.482013 0.0889354 Force max component initial, final = 0.437971 0.0516469 Final line search alpha, max atom move = 1.47722e-06 7.62939e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037652 | 0.037652 | 0.037652 | 0.0 | 67.82 Neigh | 0.011765 | 0.011765 | 0.011765 | 0.0 | 21.19 Comm | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.06 Other | | 0.003977 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28598 -410.3462 -410.3462 -114.21165 152.70966 23.994096 -519.33872 -410.3462 0 28600 -410.34633 -410.34633 -132.1601 -188.44488 -177.34204 -30.693366 -410.34633 0 28620 -410.34846 -410.34846 48.085232 76.684561 92.238137 -24.667003 -410.34846 0 Loop time of 0.0491588 on 1 procs for 22 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.346199796 -410.348457211 -410.348457211 Force two-norm initial, final = 0.503439 0.119637 Force max component initial, final = 0.44546 0.0791071 Final line search alpha, max atom move = 7.86356e-07 6.22063e-08 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035119 | 0.035119 | 0.035119 | 0.0 | 71.44 Neigh | 0.0086546 | 0.0086546 | 0.0086546 | 0.0 | 17.61 Comm | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 3.49 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003615 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28620 -410.39664 -410.39664 -83.657679 236.57486 31.69853 -519.24642 -410.39664 0 28647 -410.3992 -410.3992 60.250776 109.19466 84.814882 -13.25721 -410.3992 0 Loop time of 0.0553269 on 1 procs for 27 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.396638884 -410.39919959 -410.39919959 Force two-norm initial, final = 0.517558 0.131875 Force max component initial, final = 0.44532 0.0936219 Final line search alpha, max atom move = 4.28998e-07 4.01636e-08 Iterations, force evaluations = 27 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042529 | 0.042529 | 0.042529 | 0.0 | 76.87 Neigh | 0.00652 | 0.00652 | 0.00652 | 0.0 | 11.78 Comm | 0.0018585 | 0.0018585 | 0.0018585 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.004371 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28647 -410.43631 -410.43631 -62.001064 231.6087 3.6147924 -421.22669 -410.43631 0 28670 -410.43801 -410.43801 115.76469 86.830523 147.02538 113.43817 -410.43801 0 Loop time of 0.050097 on 1 procs for 23 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.436314316 -410.438011057 -410.438011057 Force two-norm initial, final = 0.435474 0.182663 Force max component initial, final = 0.361213 0.12607 Final line search alpha, max atom move = 2.31565e-07 2.91935e-08 Iterations, force evaluations = 23 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038697 | 0.038697 | 0.038697 | 0.0 | 77.24 Neigh | 0.0056648 | 0.0056648 | 0.0056648 | 0.0 | 11.31 Comm | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.004005 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28670 -410.45998 -410.45998 17.879504 154.33575 66.508881 -167.20612 -410.45998 0 28671 -410.45998 -410.45998 17.879504 154.33575 66.508881 -167.20612 -410.45998 0 Loop time of 0.016871 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459980802 -410.459980802 -410.459980802 Force two-norm initial, final = 0.219567 0.219567 Force max component initial, final = 0.143363 0.143363 Final line search alpha, max atom move = 1.33043e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014299 | 0.014299 | 0.014299 | 0.0 | 84.76 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 4.57 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.17 Other | | 0.001277 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28671 -410.46357 -410.46357 -10.967521 201.45469 20.989988 -255.34724 -410.46357 0 28672 -410.46357 -410.46357 -10.967521 201.45469 20.989988 -255.34724 -410.46357 0 Loop time of 0.0209398 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.463570452 -410.463570452 -410.463570452 Force two-norm initial, final = 0.294793 0.294793 Force max component initial, final = 0.218936 0.218936 Final line search alpha, max atom move = 8.71192e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016629 | 0.016629 | 0.016629 | 0.0 | 79.41 Neigh | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 9.25 Comm | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001686 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28672 -410.44832 -410.44832 48.388012 250.12324 23.962871 -128.92207 -410.44832 0 28673 -410.44832 -410.44832 48.388012 250.12324 23.962871 -128.92207 -410.44832 0 Loop time of 0.0175021 on 1 procs for 1 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44831662 -410.44831662 -410.44831662 Force two-norm initial, final = 0.250485 0.250485 Force max component initial, final = 0.214456 0.214456 Final line search alpha, max atom move = 1.77877e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015559 | 0.015559 | 0.015559 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001464 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28673 -410.41459 -410.41459 174.90691 265.43445 63.88337 195.40291 -410.41459 0 28674 -410.41459 -410.41459 174.90691 265.43445 63.88337 195.40291 -410.41459 0 Loop time of 0.0169001 on 1 procs for 1 steps with 116 atoms 118.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.414587108 -410.414587108 -410.414587108 Force two-norm initial, final = 0.306321 0.306321 Force max component initial, final = 0.227584 0.227584 Final line search alpha, max atom move = 8.38084e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014944 | 0.014944 | 0.014944 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001475 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 28674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28674 -410.36356 -410.36356 326.19581 186.59576 115.04213 676.94954 -410.36356 0 28677 -410.36371 -410.36371 132.63968 215.32412 237.4359 -54.840979 -410.36371 0 Loop time of 0.0216041 on 1 procs for 3 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.363558563 -410.363709055 -410.363709055 Force two-norm initial, final = 0.657965 0.367771 Force max component initial, final = 0.580419 0.203642 Final line search alpha, max atom move = 7.25096e-08 1.4766e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017007 | 0.017007 | 0.017007 | 0.0 | 78.72 Neigh | 0.0022492 | 0.0022492 | 0.0022492 | 0.0 | 10.41 Comm | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.00158 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28677 -410.29774 -410.29774 280.96072 21.442793 276.18214 545.25724 -410.29774 0 28690 -410.30545 -410.30545 50.401123 102.90672 -49.390799 97.687449 -410.30545 0 Loop time of 0.030905 on 1 procs for 13 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.297744027 -410.305448977 -410.305448977 Force two-norm initial, final = 0.673812 0.143778 Force max component initial, final = 0.467574 0.0882804 Final line search alpha, max atom move = 4.20802e-07 3.71486e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024475 | 0.024475 | 0.024475 | 0.0 | 79.19 Neigh | 0.0030115 | 0.0030115 | 0.0030115 | 0.0 | 9.74 Comm | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002393 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28690 -410.23463 -410.23463 190.46298 -128.78823 -42.008041 742.18521 -410.23463 0 28698 -410.23723 -410.23723 151.37964 57.79289 123.14302 273.20301 -410.23723 0 Loop time of 0.0244999 on 1 procs for 8 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.234628992 -410.237231618 -410.237231618 Force two-norm initial, final = 0.690508 0.291539 Force max component initial, final = 0.636573 0.234279 Final line search alpha, max atom move = 1.34935e-07 3.16123e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019164 | 0.019164 | 0.019164 | 0.0 | 78.22 Neigh | 0.0026479 | 0.0026479 | 0.0026479 | 0.0 | 10.81 Comm | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001848 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28698 -410.16561 -410.16561 315.18509 -122.49013 105.71521 962.33018 -410.16561 0 28700 -410.16563 -410.16563 264.74867 -148.19128 69.68408 872.75319 -410.16563 0 28729 -410.16564 -410.16564 257.01627 -151.72761 64.346976 858.42945 -410.16564 0 Loop time of 0.0867901 on 1 procs for 31 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 = -410.165613993 -410.16563949 -410.16563949 Force two-norm initial, final = 0.859465 0.774712 Force max component initial, final = 0.825451 0.736327 Final line search alpha, max atom move = 0.00679046 0.005 Iterations, force evaluations = 31 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049086 | 0.049086 | 0.049086 | 0.0 | 56.56 Neigh | 0.028252 | 0.028252 | 0.028252 | 0.0 | 32.55 Comm | 0.0037816 | 0.0037816 | 0.0037816 | 0.0 | 4.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.08 Other | | 0.005574 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 62 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 : 28729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28729 -410.09439 -410.09439 456.18911 -271.1913 35.939193 1603.8194 -410.09439 0 28755 -410.10694 -410.10694 144.83758 67.323145 190.76399 176.42562 -410.10694 0 Loop time of 0.060627 on 1 procs for 26 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.094386223 -410.106935584 -410.106935584 Force two-norm initial, final = 1.44753 0.235563 Force max component initial, final = 1.37575 0.163724 Final line search alpha, max atom move = 1.16498e-07 1.90735e-08 Iterations, force evaluations = 26 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039185 | 0.039185 | 0.039185 | 0.0 | 64.63 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 24.09 Comm | 0.0023844 | 0.0023844 | 0.0023844 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.00441 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28755 -410.05095 -410.05095 353.82158 20.140221 169.93492 871.3896 -410.05095 0 28763 -410.05283 -410.05283 151.28871 149.06637 131.46717 173.33258 -410.05283 0 Loop time of 0.0323381 on 1 procs for 8 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.050949538 -410.052830141 -410.052830141 Force two-norm initial, final = 0.785342 0.247439 Force max component initial, final = 0.74774 0.148713 Final line search alpha, max atom move = 1.28257e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023553 | 0.023553 | 0.023553 | 0.0 | 72.83 Neigh | 0.0049734 | 0.0049734 | 0.0049734 | 0.0 | 15.38 Comm | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002598 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 13 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 : 28763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28763 -410.00832 -410.00832 356.03309 125.28984 127.06069 815.74874 -410.00832 0 28797 -410.01445 -410.01445 31.492351 29.789179 179.5451 -114.85722 -410.01445 0 Loop time of 0.0624359 on 1 procs for 34 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.008317564 -410.014449826 -410.014449826 Force two-norm initial, final = 0.739101 0.200522 Force max component initial, final = 0.700143 0.154179 Final line search alpha, max atom move = 2.50129e-07 3.85645e-08 Iterations, force evaluations = 34 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040533 | 0.040533 | 0.040533 | 0.0 | 64.92 Neigh | 0.015149 | 0.015149 | 0.015149 | 0.0 | 24.26 Comm | 0.0024617 | 0.0024617 | 0.0024617 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.07 Other | | 0.004248 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 35 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 : 28797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28797 -409.98389 -409.98389 218.80554 37.173751 194.93039 424.31248 -409.98389 0 28800 -409.98425 -409.98425 654.16536 948.83149 529.55466 484.10993 -409.98425 0 28833 -409.98717 -409.98717 30.528502 19.384589 14.218852 57.982063 -409.98717 0 Loop time of 0.0623159 on 1 procs for 36 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.983890935 -409.987171933 -409.987171933 Force two-norm initial, final = 0.444353 0.0696769 Force max component initial, final = 0.364301 0.0497838 Final line search alpha, max atom move = 1.25233e-06 6.23457e-08 Iterations, force evaluations = 36 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041964 | 0.041964 | 0.041964 | 0.0 | 67.34 Neigh | 0.013551 | 0.013551 | 0.013551 | 0.0 | 21.75 Comm | 0.0024073 | 0.0024073 | 0.0024073 | 0.0 | 3.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.07 Other | | 0.004334 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28833 -409.96912 -409.96912 184.10505 55.98237 40.22628 456.1065 -409.96912 0 28840 -409.96986 -409.96986 15.585465 -48.151036 42.696374 52.211058 -409.96986 0 Loop time of 0.0291281 on 1 procs for 7 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.969119058 -409.969863532 -409.969863532 Force two-norm initial, final = 0.414311 0.110796 Force max component initial, final = 0.39168 0.0448354 Final line search alpha, max atom move = 7.16778e-07 3.2137e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023327 | 0.023327 | 0.023327 | 0.0 | 80.08 Neigh | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 8.28 Comm | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.11 Other | | 0.002434 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28840 -409.96216 -409.96216 108.84554 -7.2804561 61.636831 272.18024 -409.96216 0 28841 -409.96216 -409.96216 108.84554 -7.2804561 61.636831 272.18024 -409.96216 0 Loop time of 0.0168159 on 1 procs for 1 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.962157157 -409.962157157 -409.962157157 Force two-norm initial, final = 0.254054 0.254054 Force max component initial, final = 0.233775 0.233775 Final line search alpha, max atom move = 1.63178e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013725 | 0.013725 | 0.013725 | 0.0 | 81.62 Neigh | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 6.78 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.00139 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28841 -409.96307 -409.96307 121.24235 12.629481 61.73678 289.36079 -409.96307 0 28842 -409.96307 -409.96307 121.24235 12.629481 61.73678 289.36079 -409.96307 0 Loop time of 0.0155361 on 1 procs for 1 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.963069435 -409.963069435 -409.963069435 Force two-norm initial, final = 0.268331 0.268331 Force max component initial, final = 0.248531 0.248531 Final line search alpha, max atom move = 1.5349e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013082 | 0.013082 | 0.013082 | 0.0 | 84.20 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 4.82 Comm | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.06 Other | | 0.001211 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 28842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28842 -409.9724 -409.9724 49.479934 7.3028748 42.25051 98.886416 -409.9724 0 28843 -409.9724 -409.9724 49.479934 7.3028748 42.25051 98.886416 -409.9724 0 Loop time of 0.0144968 on 1 procs for 1 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.972403923 -409.972403923 -409.972403923 Force two-norm initial, final = 0.12248 0.12248 Force max component initial, final = 0.0849333 0.0849333 Final line search alpha, max atom move = 4.4914e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012075 | 0.012075 | 0.012075 | 0.0 | 83.30 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 5.19 Comm | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001176 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 28843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28843 -409.9903 -409.9903 -84.693907 -1.3109423 10.602546 -263.37333 -409.9903 0 28882 -409.9924 -409.9924 82.624418 122.87381 165.28405 -40.284602 -409.9924 0 Loop time of 0.069804 on 1 procs for 39 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.99029948 -409.992397223 -409.992397223 Force two-norm initial, final = 0.261636 0.182141 Force max component initial, final = 0.226211 0.141948 Final line search alpha, max atom move = 2.86643e-07 4.06884e-08 Iterations, force evaluations = 39 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049937 | 0.049937 | 0.049937 | 0.0 | 71.54 Neigh | 0.012002 | 0.012002 | 0.012002 | 0.0 | 17.19 Comm | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.08 Other | | 0.005351 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 28882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28882 -410.01936 -410.01936 -87.511695 131.96588 134.54274 -529.0437 -410.01936 0 28900 -410.02041 -410.02041 -13.560258 -14.208851 -23.230848 -3.2410746 -410.02041 0 28906 -410.02049 -410.02049 23.477452 1.2080934 36.229529 32.994734 -410.02049 0 Loop time of 0.047698 on 1 procs for 24 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.019355017 -410.020485502 -410.020485502 Force two-norm initial, final = 0.497084 0.056206 Force max component initial, final = 0.454326 0.0311061 Final line search alpha, max atom move = 2.84606e-06 8.85298e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030419 | 0.030419 | 0.030419 | 0.0 | 63.77 Neigh | 0.012066 | 0.012066 | 0.012066 | 0.0 | 25.30 Comm | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 3.98 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003257 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 28906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28906 -410.05764 -410.05764 -166.32789 28.596152 18.798699 -546.37853 -410.05764 0 28924 -410.05936 -410.05936 123.96114 129.22681 126.26018 116.39645 -410.05936 0 Loop time of 0.0418842 on 1 procs for 18 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.057644676 -410.059358567 -410.059358567 Force two-norm initial, final = 0.498887 0.186629 Force max component initial, final = 0.469153 0.11093 Final line search alpha, max atom move = 2.31544e-07 2.56852e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028781 | 0.028781 | 0.028781 | 0.0 | 68.72 Neigh | 0.0086272 | 0.0086272 | 0.0086272 | 0.0 | 20.60 Comm | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.002898 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28924 -410.10657 -410.10657 -80.908692 160.78775 127.44258 -530.95641 -410.10657 0 28927 -410.10674 -410.10674 92.119641 101.1677 93.545265 81.645958 -410.10674 0 Loop time of 0.025666 on 1 procs for 3 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.106566822 -410.1067421 -410.1067421 Force two-norm initial, final = 0.518793 0.220696 Force max component initial, final = 0.455789 0.0868244 Final line search alpha, max atom move = 2.19679e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021405 | 0.021405 | 0.021405 | 0.0 | 83.40 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 4.34 Comm | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002334 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28927 -410.15912 -410.15912 -113.24112 132.06712 105.75918 -577.54965 -410.15912 0 28957 -410.16832 -410.16832 13.297921 45.034502 -17.889478 12.74874 -410.16832 0 Loop time of 0.0473888 on 1 procs for 30 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.159123867 -410.16831992 -410.16831992 Force two-norm initial, final = 0.618429 0.0593899 Force max component initial, final = 0.495722 0.0386444 Final line search alpha, max atom move = 2.61044e-06 1.00879e-07 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032736 | 0.032736 | 0.032736 | 0.0 | 69.08 Neigh | 0.0096042 | 0.0096042 | 0.0096042 | 0.0 | 20.27 Comm | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.003271 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 28957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28957 -410.2302 -410.2302 -177.94297 148.0483 0.79129813 -682.6685 -410.2302 0 28966 -410.23209 -410.23209 34.374716 -29.71442 47.487084 85.351484 -410.23209 0 Loop time of 0.0262749 on 1 procs for 9 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.230200692 -410.232092415 -410.232092415 Force two-norm initial, final = 0.62717 0.117259 Force max component initial, final = 0.585826 0.0732595 Final line search alpha, max atom move = 5.2071e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018941 | 0.018941 | 0.018941 | 0.0 | 72.09 Neigh | 0.0045102 | 0.0045102 | 0.0045102 | 0.0 | 17.17 Comm | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001829 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28966 -410.29301 -410.29301 -133.32381 127.19625 52.064118 -579.2318 -410.29301 0 28979 -410.29633 -410.29633 109.38216 71.664471 93.095704 163.38629 -410.29633 0 Loop time of 0.031951 on 1 procs for 13 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 = -410.29301489 -410.296334657 -410.296334657 Force two-norm initial, final = 0.543546 0.190622 Force max component initial, final = 0.49697 0.140207 Final line search alpha, max atom move = 2.77829e-07 3.89536e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023687 | 0.023687 | 0.023687 | 0.0 | 74.14 Neigh | 0.0045226 | 0.0045226 | 0.0045226 | 0.0 | 14.15 Comm | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002585 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 28979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28979 -410.35097 -410.35097 -59.427902 211.55581 72.554348 -462.39386 -410.35097 0 28999 -410.35524 -410.35524 150.77192 235.6056 193.96532 22.744832 -410.35524 0 Loop time of 0.053586 on 1 procs for 20 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.350966401 -410.355239466 -410.355239466 Force two-norm initial, final = 0.492981 0.27156 Force max component initial, final = 0.396643 0.202044 Final line search alpha, max atom move = 8.67044e-08 1.75181e-08 Iterations, force evaluations = 20 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036888 | 0.036888 | 0.036888 | 0.0 | 68.84 Neigh | 0.010262 | 0.010262 | 0.010262 | 0.0 | 19.15 Comm | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.004347 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 28999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28999 -410.40043 -410.40043 -39.960039 285.62736 151.30956 -556.81703 -410.40043 0 29000 -410.40054 -410.40054 62.487708 70.425908 38.767162 78.270055 -410.40054 0 29013 -410.40342 -410.40342 -82.074397 -43.391246 -92.256215 -110.57573 -410.40342 0 Loop time of 0.0300281 on 1 procs for 14 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.400434426 -410.403417169 -410.403417169 Force two-norm initial, final = 0.577755 0.156685 Force max component initial, final = 0.477548 0.0948647 Final line search alpha, max atom move = 5.90381e-07 5.60063e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022908 | 0.022908 | 0.022908 | 0.0 | 76.29 Neigh | 0.0036559 | 0.0036559 | 0.0036559 | 0.0 | 12.17 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 3.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002396 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 29013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29013 -410.435 -410.435 -273.19734 -94.396082 -135.468 -589.72794 -410.435 0 29016 -410.43512 -410.43512 31.805065 52.404652 40.758714 2.2518277 -410.43512 0 Loop time of 0.020499 on 1 procs for 3 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43499704 -410.435120332 -410.435120332 Force two-norm initial, final = 0.557433 0.194254 Force max component initial, final = 0.505773 0.0605136 Final line search alpha, max atom move = 2.12246e-07 1.28438e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016715 | 0.016715 | 0.016715 | 0.0 | 81.54 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 7.06 Comm | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001672 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 29016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29016 -410.44964 -410.44964 -106.89951 -44.577494 26.326149 -302.44718 -410.44964 0 29025 -410.45312 -410.45312 17.484607 41.393503 26.615647 -15.555328 -410.45312 0 Loop time of 0.0324171 on 1 procs for 9 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.449637279 -410.453116165 -410.453116165 Force two-norm initial, final = 0.36426 0.158402 Force max component initial, final = 0.259331 0.0491013 Final line search alpha, max atom move = 2.68738e-07 1.31954e-08 Iterations, force evaluations = 9 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025035 | 0.025035 | 0.025035 | 0.0 | 77.23 Neigh | 0.0036163 | 0.0036163 | 0.0036163 | 0.0 | 11.16 Comm | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002586 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 29025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29025 -410.45068 -410.45068 -38.214547 -57.065317 64.51218 -122.09051 -410.45068 0 29041 -410.45547 -410.45547 56.272796 109.53764 -30.327806 89.608553 -410.45547 0 Loop time of 0.032872 on 1 procs for 16 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45067906 -410.455469623 -410.455469623 Force two-norm initial, final = 0.201235 0.161863 Force max component initial, final = 0.104672 0.0939052 Final line search alpha, max atom move = 4.06228e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024619 | 0.024619 | 0.024619 | 0.0 | 74.89 Neigh | 0.0046597 | 0.0046597 | 0.0046597 | 0.0 | 14.18 Comm | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002413 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18175 ave 18175 max 18175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18175 Ave neighs/atom = 156.681 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 : 29041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29041 -410.43414 -410.43414 77.671183 -4.2966294 55.784313 181.52586 -410.43414 0 29051 -410.43513 -410.43513 17.569451 59.197171 17.02223 -23.511047 -410.43513 0 Loop time of 0.033107 on 1 procs for 10 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43414162 -410.435128987 -410.435128987 Force two-norm initial, final = 0.201396 0.115913 Force max component initial, final = 0.155611 0.0507532 Final line search alpha, max atom move = 7.51617e-07 3.8147e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025559 | 0.025559 | 0.025559 | 0.0 | 77.20 Neigh | 0.0035727 | 0.0035727 | 0.0035727 | 0.0 | 10.79 Comm | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002816 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 29051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29051 -410.39688 -410.39688 85.551612 -102.3468 114.2806 244.72104 -410.39688 0 29063 -410.39761 -410.39761 5.9701675 17.986933 -4.0089506 3.9325202 -410.39761 0 Loop time of 0.0330288 on 1 procs for 12 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.396883255 -410.397610432 -410.397610432 Force two-norm initial, final = 0.273647 0.0714606 Force max component initial, final = 0.209796 0.0185602 Final line search alpha, max atom move = 1.23668e-06 2.2953e-08 Iterations, force evaluations = 12 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025835 | 0.025835 | 0.025835 | 0.0 | 78.22 Neigh | 0.0034132 | 0.0034132 | 0.0034132 | 0.0 | 10.33 Comm | 0.001111 | 0.001111 | 0.001111 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.00264 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 29063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29063 -410.34572 -410.34572 98.377298 -196.08381 78.840446 412.37526 -410.34572 0 29071 -410.3468 -410.3468 109.36622 66.283769 149.80208 112.01282 -410.3468 0 Loop time of 0.024018 on 1 procs for 8 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 = -410.345719582 -410.346799427 -410.346799427 Force two-norm initial, final = 0.423958 0.192198 Force max component initial, final = 0.353548 0.128434 Final line search alpha, max atom move = 2.05041e-07 2.63344e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018274 | 0.018274 | 0.018274 | 0.0 | 76.09 Neigh | 0.003022 | 0.003022 | 0.003022 | 0.0 | 12.58 Comm | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001844 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29071 -410.28698 -410.28698 234.95692 -136.84525 205.7413 635.97471 -410.28698 0 29088 -410.28922 -410.28922 -44.45153 -64.804706 -51.587255 -16.962631 -410.28922 0 Loop time of 0.040431 on 1 procs for 17 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.286984542 -410.289215506 -410.289215506 Force two-norm initial, final = 0.605612 0.0949646 Force max component initial, final = 0.545256 0.0555839 Final line search alpha, max atom move = 1.14961e-06 6.39e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029443 | 0.029443 | 0.029443 | 0.0 | 72.82 Neigh | 0.0063684 | 0.0063684 | 0.0063684 | 0.0 | 15.75 Comm | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003152 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29088 -410.32314 -410.32314 -274.3018 -149.04571 -59.172342 -614.68736 -410.32314 0 29100 -410.32522 -410.32522 51.413008 87.641633 -160.82445 227.42184 -410.32522 0 29105 -410.32544 -410.32544 34.362567 17.741366 55.535329 29.811005 -410.32544 0 Loop time of 0.0320361 on 1 procs for 17 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 = -410.323144449 -410.32543715 -410.32543715 Force two-norm initial, final = 0.577882 0.0818387 Force max component initial, final = 0.527134 0.0476091 Final line search alpha, max atom move = 1.25826e-06 5.99049e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022814 | 0.022814 | 0.022814 | 0.0 | 71.21 Neigh | 0.0057576 | 0.0057576 | 0.0057576 | 0.0 | 17.97 Comm | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 3.83 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.00219 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29105 -410.2689 -410.2689 209.88106 -103.88269 117.78162 615.74424 -410.2689 0 29122 -410.27065 -410.27065 23.649071 26.985194 37.297218 6.664799 -410.27065 0 Loop time of 0.039155 on 1 procs for 17 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.268902186 -410.270646735 -410.270646735 Force two-norm initial, final = 0.569544 0.0633543 Force max component initial, final = 0.527893 0.0319814 Final line search alpha, max atom move = 2.38557e-06 7.62939e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028206 | 0.028206 | 0.028206 | 0.0 | 72.04 Neigh | 0.0067129 | 0.0067129 | 0.0067129 | 0.0 | 17.14 Comm | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.002773 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 29122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29122 -410.21768 -410.21768 235.1023 -30.207297 76.010651 659.50355 -410.21768 0 29133 -410.21969 -410.21969 39.463903 -1.7420996 -10.287535 130.42134 -410.21969 0 Loop time of 0.0324419 on 1 procs for 11 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.217683988 -410.219694384 -410.219694384 Force two-norm initial, final = 0.609656 0.147005 Force max component initial, final = 0.565504 0.111824 Final line search alpha, max atom move = 3.41134e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024069 | 0.024069 | 0.024069 | 0.0 | 74.19 Neigh | 0.0046542 | 0.0046542 | 0.0046542 | 0.0 | 14.35 Comm | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002559 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 29133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29133 -410.17489 -410.17489 258.20336 -21.878195 5.5627837 790.92549 -410.17489 0 29151 -410.17815 -410.17815 11.839463 86.360335 -66.061226 15.219281 -410.17815 0 Loop time of 0.047621 on 1 procs for 18 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.174888571 -410.17815284 -410.17815284 Force two-norm initial, final = 0.702166 0.11246 Force max component initial, final = 0.678321 0.074093 Final line search alpha, max atom move = 5.14853e-07 3.8147e-08 Iterations, force evaluations = 18 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03458 | 0.03458 | 0.03458 | 0.0 | 72.62 Neigh | 0.0077293 | 0.0077293 | 0.0077293 | 0.0 | 16.23 Comm | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003637 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 29151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29151 -410.14333 -410.14333 218.73389 96.192119 -70.471994 630.48154 -410.14333 0 29161 -410.14522 -410.14522 26.07747 14.083039 -88.017143 152.16651 -410.14522 0 Loop time of 0.0318918 on 1 procs for 10 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.143329572 -410.145220101 -410.145220101 Force two-norm initial, final = 0.585009 0.186186 Force max component initial, final = 0.540843 0.130527 Final line search alpha, max atom move = 2.97253e-07 3.87996e-08 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022921 | 0.022921 | 0.022921 | 0.0 | 71.87 Neigh | 0.0055044 | 0.0055044 | 0.0055044 | 0.0 | 17.26 Comm | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002302 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29161 -410.1211 -410.1211 209.13577 54.268241 -103.78035 676.91941 -410.1211 0 29164 -410.12117 -410.12117 89.655786 92.732091 61.842063 114.3932 -410.12117 0 Loop time of 0.020818 on 1 procs for 3 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.121098506 -410.12116659 -410.12116659 Force two-norm initial, final = 0.607994 0.20196 Force max component initial, final = 0.58079 0.0981253 Final line search alpha, max atom move = 2.77686e-07 2.7248e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016978 | 0.016978 | 0.016978 | 0.0 | 81.55 Neigh | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 7.02 Comm | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001683 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29164 -410.10632 -410.10632 234.33362 145.43751 46.714537 510.84882 -410.10632 0 29200 -410.11415 -410.11415 -73.121555 -24.402437 37.035113 -231.99734 -410.11415 0 29209 -410.1143 -410.1143 24.75085 18.922717 26.490272 28.839561 -410.1143 0 Loop time of 0.0730641 on 1 procs for 45 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.106320625 -410.114296889 -410.114296889 Force two-norm initial, final = 0.50887 0.0502071 Force max component initial, final = 0.438344 0.0247465 Final line search alpha, max atom move = 2.50956e-06 6.21029e-08 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048679 | 0.048679 | 0.048679 | 0.0 | 66.63 Neigh | 0.016097 | 0.016097 | 0.016097 | 0.0 | 22.03 Comm | 0.0028667 | 0.0028667 | 0.0028667 | 0.0 | 3.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.00535 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29209 -410.11163 -410.11163 88.890046 60.648796 20.912835 185.10851 -410.11163 0 29210 -410.11163 -410.11163 88.890046 60.648796 20.912835 185.10851 -410.11163 0 Loop time of 0.0151191 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.111627927 -410.111627927 -410.111627927 Force two-norm initial, final = 0.172453 0.172453 Force max component initial, final = 0.158874 0.158874 Final line search alpha, max atom move = 2.40109e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012692 | 0.012692 | 0.012692 | 0.0 | 83.95 Neigh | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 5.22 Comm | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.001162 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 29210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29210 -410.11792 -410.11792 77.591646 69.143833 32.220843 131.41026 -410.11792 0 29211 -410.11792 -410.11792 77.591646 69.143833 32.220843 131.41026 -410.11792 0 Loop time of 0.0153742 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.117923393 -410.117923393 -410.117923393 Force two-norm initial, final = 0.134549 0.134549 Force max component initial, final = 0.112786 0.112786 Final line search alpha, max atom move = 6.76449e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012786 | 0.012786 | 0.012786 | 0.0 | 83.16 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 5.00 Comm | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001297 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29211 -410.13271 -410.13271 -2.7209373 53.846786 56.31866 -118.32826 -410.13271 0 29222 -410.13307 -410.13307 -16.773392 -21.480052 -34.694438 5.8543141 -410.13307 0 Loop time of 0.030874 on 1 procs for 11 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.132712543 -410.133069353 -410.133069353 Force two-norm initial, final = 0.144244 0.0464779 Force max component initial, final = 0.101558 0.0297756 Final line search alpha, max atom move = 5.90263e-06 1.75755e-07 Iterations, force evaluations = 11 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022403 | 0.022403 | 0.022403 | 0.0 | 72.56 Neigh | 0.0051484 | 0.0051484 | 0.0051484 | 0.0 | 16.68 Comm | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.002253 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29222 -410.15596 -410.15596 -142.03336 -32.44131 -7.6637303 -385.99504 -410.15596 0 29232 -410.15665 -410.15665 54.386072 82.496115 131.69207 -51.02997 -410.15665 0 Loop time of 0.028971 on 1 procs for 10 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.155958843 -410.156654165 -410.156654165 Force two-norm initial, final = 0.35425 0.146534 Force max component initial, final = 0.331288 0.113011 Final line search alpha, max atom move = 3.80774e-07 4.30316e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020196 | 0.020196 | 0.020196 | 0.0 | 69.71 Neigh | 0.0057228 | 0.0057228 | 0.0057228 | 0.0 | 19.75 Comm | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.001968 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29232 -410.18736 -410.18736 -98.047256 92.518413 149.8963 -536.55648 -410.18736 0 29235 -410.18754 -410.18754 116.72052 129.43095 148.05818 72.67242 -410.18754 0 Loop time of 0.0195651 on 1 procs for 3 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.187362506 -410.18754365 -410.18754365 Force two-norm initial, final = 0.507097 0.233051 Force max component initial, final = 0.460435 0.127021 Final line search alpha, max atom move = 1.5016e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016382 | 0.016382 | 0.016382 | 0.0 | 83.73 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 5.32 Comm | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001478 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29235 -410.22406 -410.22406 -52.861291 152.69126 147.68433 -458.95946 -410.22406 0 29243 -410.2285 -410.2285 59.870458 36.828683 33.294977 109.48771 -410.2285 0 Loop time of 0.0276351 on 1 procs for 8 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.224064673 -410.228502505 -410.228502505 Force two-norm initial, final = 0.520531 0.159358 Force max component initial, final = 0.393784 0.0939548 Final line search alpha, max atom move = 4.24311e-07 3.9866e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021548 | 0.021548 | 0.021548 | 0.0 | 77.97 Neigh | 0.0029962 | 0.0029962 | 0.0029962 | 0.0 | 10.84 Comm | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002129 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 29243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29243 -410.27357 -410.27357 -128.37357 69.597253 11.125087 -465.84305 -410.27357 0 29251 -410.27686 -410.27686 9.6855999 68.969701 -61.446632 21.533731 -410.27686 0 Loop time of 0.0325789 on 1 procs for 8 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.273574762 -410.276856951 -410.276856951 Force two-norm initial, final = 0.447219 0.128955 Force max component initial, final = 0.399634 0.0591598 Final line search alpha, max atom move = 6.34646e-07 3.75455e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02471 | 0.02471 | 0.02471 | 0.0 | 75.85 Neigh | 0.0042434 | 0.0042434 | 0.0042434 | 0.0 | 13.02 Comm | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002501 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29251 -410.32723 -410.32723 -175.1062 135.56628 -106.62012 -554.26475 -410.32723 0 29275 -410.33102 -410.33102 48.575999 32.032971 62.943715 50.751312 -410.33102 0 Loop time of 0.046803 on 1 procs for 24 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.327229855 -410.331023425 -410.331023425 Force two-norm initial, final = 0.520733 0.0947006 Force max component initial, final = 0.475426 0.053984 Final line search alpha, max atom move = 7.0348e-07 3.79767e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033635 | 0.033635 | 0.033635 | 0.0 | 71.87 Neigh | 0.0080526 | 0.0080526 | 0.0080526 | 0.0 | 17.21 Comm | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.003399 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29275 -410.38116 -410.38116 -103.65674 161.39726 -3.8494432 -468.51804 -410.38116 0 29290 -410.38298 -410.38298 67.319084 102.12578 31.466723 68.364746 -410.38298 0 Loop time of 0.0386071 on 1 procs for 15 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.381159229 -410.382984428 -410.382984428 Force two-norm initial, final = 0.462927 0.125182 Force max component initial, final = 0.401805 0.0875627 Final line search alpha, max atom move = 4.05661e-07 3.55208e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029958 | 0.029958 | 0.029958 | 0.0 | 77.60 Neigh | 0.0040259 | 0.0040259 | 0.0040259 | 0.0 | 10.43 Comm | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.11 Other | | 0.003262 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29290 -410.42615 -410.42615 -51.855377 263.70859 -56.507588 -362.76714 -410.42615 0 29300 -410.42724 -410.42724 25.31069 -4.4934203 7.9826558 72.442833 -410.42724 0 29317 -410.42831 -410.42831 18.338184 45.393161 30.542308 -20.920916 -410.42831 0 Loop time of 0.0883629 on 1 procs for 27 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.426146 -410.428313444 -410.428313444 Force two-norm initial, final = 0.417166 0.0738304 Force max component initial, final = 0.311069 0.0389139 Final line search alpha, max atom move = 1.96058e-06 7.62939e-08 Iterations, force evaluations = 27 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059114 | 0.059114 | 0.059114 | 0.0 | 66.90 Neigh | 0.017804 | 0.017804 | 0.017804 | 0.0 | 20.15 Comm | 0.005199 | 0.005199 | 0.005199 | 0.0 | 5.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.09 Other | | 0.006145 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29317 -410.45948 -410.45948 -76.222388 188.96041 -72.559773 -345.0678 -410.45948 0 29320 -410.45952 -410.45952 91.191362 151.15705 63.755187 58.661854 -410.45952 0 Loop time of 0.0267251 on 1 procs for 3 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459479357 -410.459523671 -410.459523671 Force two-norm initial, final = 0.350615 0.165887 Force max component initial, final = 0.295875 0.129577 Final line search alpha, max atom move = 2.94395e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022082 | 0.022082 | 0.022082 | 0.0 | 82.63 Neigh | 0.001287 | 0.001287 | 0.001287 | 0.0 | 4.82 Comm | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.12 Other | | 0.002517 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 29320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29320 -410.47322 -410.47322 46.914253 261.13247 -23.880611 -96.509095 -410.47322 0 29323 -410.47323 -410.47323 89.870576 96.15794 77.713412 95.740377 -410.47323 0 Loop time of 0.0284491 on 1 procs for 3 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473215025 -410.473226134 -410.473226134 Force two-norm initial, final = 0.259615 0.166708 Force max component initial, final = 0.223878 0.0824241 Final line search alpha, max atom move = 3.00465e-07 2.47656e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023891 | 0.023891 | 0.023891 | 0.0 | 83.98 Neigh | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 3.76 Comm | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.002593 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29323 -410.46785 -410.46785 126.2393 202.82347 30.803405 145.09103 -410.46785 0 29324 -410.46785 -410.46785 126.2393 202.82347 30.803405 145.09103 -410.46785 0 Loop time of 0.0207009 on 1 procs for 1 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467852891 -410.467852891 -410.467852891 Force two-norm initial, final = 0.22904 0.22904 Force max component initial, final = 0.173882 0.173882 Final line search alpha, max atom move = 2.19385e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018127 | 0.018127 | 0.018127 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.13 Other | | 0.001941 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29324 -410.44294 -410.44294 247.84713 304.02791 29.63356 409.87991 -410.44294 0 29325 -410.44294 -410.44294 247.84713 304.02791 29.63356 409.87991 -410.44294 0 Loop time of 0.0230961 on 1 procs for 1 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.442941266 -410.442941266 -410.442941266 Force two-norm initial, final = 0.442392 0.442392 Force max component initial, final = 0.351392 0.351392 Final line search alpha, max atom move = 5.42797e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019112 | 0.019112 | 0.019112 | 0.0 | 82.75 Neigh | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 5.03 Comm | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002061 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29325 -410.39904 -410.39904 422.12692 344.03219 58.154339 864.19423 -410.39904 0 29334 -410.40042 -410.40042 137.24605 115.84367 130.97044 164.92406 -410.40042 0 Loop time of 0.0348339 on 1 procs for 9 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.399043337 -410.400420324 -410.400420324 Force two-norm initial, final = 0.819844 0.214875 Force max component initial, final = 0.740879 0.141374 Final line search alpha, max atom move = 2.69829e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025338 | 0.025338 | 0.025338 | 0.0 | 72.74 Neigh | 0.0054901 | 0.0054901 | 0.0054901 | 0.0 | 15.76 Comm | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.00275 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 29334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29334 -410.34157 -410.34157 317.04016 39.990014 163.40636 747.72409 -410.34157 0 29345 -410.34373 -410.34373 58.884483 40.789268 39.599471 96.26471 -410.34373 0 Loop time of 0.0412951 on 1 procs for 11 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.341571162 -410.343726981 -410.343726981 Force two-norm initial, final = 0.686633 0.131857 Force max component initial, final = 0.641171 0.0825391 Final line search alpha, max atom move = 4.62169e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029483 | 0.029483 | 0.029483 | 0.0 | 71.40 Neigh | 0.0069499 | 0.0069499 | 0.0069499 | 0.0 | 16.83 Comm | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.003343 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29345 -410.27462 -410.27462 220.3638 -148.70195 55.431663 754.36169 -410.27462 0 29355 -410.27693 -410.27693 91.497574 92.967257 92.230327 89.295139 -410.27693 0 Loop time of 0.03826 on 1 procs for 10 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.274620271 -410.276926121 -410.276926121 Force two-norm initial, final = 0.685882 0.169858 Force max component initial, final = 0.647003 0.0797654 Final line search alpha, max atom move = 2.08084e-07 1.65979e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02758 | 0.02758 | 0.02758 | 0.0 | 72.09 Neigh | 0.0062103 | 0.0062103 | 0.0062103 | 0.0 | 16.23 Comm | 0.001318 | 0.001318 | 0.001318 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.003113 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29355 -410.20192 -410.20192 249.02155 -137.59207 84.697011 799.9597 -410.20192 0 29366 -410.20467 -410.20467 15.585352 -19.491516 -27.054683 93.302255 -410.20467 0 Loop time of 0.0462749 on 1 procs for 11 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.201924723 -410.204667126 -410.204667126 Force two-norm initial, final = 0.726037 0.151718 Force max component initial, final = 0.6862 0.0800228 Final line search alpha, max atom move = 4.76702e-07 3.8147e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032578 | 0.032578 | 0.032578 | 0.0 | 70.40 Neigh | 0.0081739 | 0.0081739 | 0.0081739 | 0.0 | 17.66 Comm | 0.0017216 | 0.0017216 | 0.0017216 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003759 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29366 -410.13023 -410.13023 198.21753 -192.67021 -51.657979 838.98078 -410.13023 0 29396 -410.13568 -410.13568 65.594424 81.934848 -6.5302824 121.37871 -410.13568 0 Loop time of 0.0679679 on 1 procs for 30 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.130231134 -410.135676964 -410.135676964 Force two-norm initial, final = 0.76253 0.142604 Force max component initial, final = 0.719831 0.104114 Final line search alpha, max atom move = 3.29203e-07 3.42744e-08 Iterations, force evaluations = 30 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049737 | 0.049737 | 0.049737 | 0.0 | 73.18 Neigh | 0.0099177 | 0.0099177 | 0.0099177 | 0.0 | 14.59 Comm | 0.002449 | 0.002449 | 0.002449 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.10 Other | | 0.005795 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29396 -410.06881 -410.06881 280.51576 -2.2212709 -31.713685 875.48225 -410.06881 0 29400 -410.06913 -410.06913 -257.76006 -476.26953 -475.15516 178.14452 -410.06913 0 29417 -410.0718 -410.0718 11.146956 -38.830182 43.906453 28.364595 -410.0718 0 Loop time of 0.061455 on 1 procs for 21 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.068810399 -410.071797072 -410.071797072 Force two-norm initial, final = 0.776506 0.126669 Force max component initial, final = 0.75127 0.0376941 Final line search alpha, max atom move = 5.06007e-07 1.90735e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042195 | 0.042195 | 0.042195 | 0.0 | 68.66 Neigh | 0.011915 | 0.011915 | 0.011915 | 0.0 | 19.39 Comm | 0.0023434 | 0.0023434 | 0.0023434 | 0.0 | 3.81 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.00493 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29417 -410.01799 -410.01799 232.52126 -74.200018 38.279609 733.48418 -410.01799 0 29425 -410.01898 -410.01898 149.31398 168.97001 141.80455 137.1674 -410.01898 0 Loop time of 0.0386422 on 1 procs for 8 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.017992067 -410.018982381 -410.018982381 Force two-norm initial, final = 0.650726 0.233484 Force max component initial, final = 0.629615 0.145083 Final line search alpha, max atom move = 1.31466e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028234 | 0.028234 | 0.028234 | 0.0 | 73.07 Neigh | 0.0057895 | 0.0057895 | 0.0057895 | 0.0 | 14.98 Comm | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.003168 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29425 -409.97566 -409.97566 362.77994 146.94437 156.19152 785.20392 -409.97566 0 29455 -409.98098 -409.98098 25.695878 -9.9416404 -7.0991624 94.128438 -409.98098 0 Loop time of 0.0844121 on 1 procs for 30 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.975663642 -409.98098294 -409.98098294 Force two-norm initial, final = 0.7232 0.132888 Force max component initial, final = 0.674075 0.0808087 Final line search alpha, max atom move = 4.72065e-07 3.8147e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051075 | 0.051075 | 0.051075 | 0.0 | 60.51 Neigh | 0.023767 | 0.023767 | 0.023767 | 0.0 | 28.16 Comm | 0.0034399 | 0.0034399 | 0.0034399 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.08 Other | | 0.006063 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 42 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 : 29455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29455 -409.95239 -409.95239 213.64155 -7.699013 30.245235 618.37844 -409.95239 0 29472 -409.95453 -409.95453 260.86869 222.06013 217.98068 342.56525 -409.95453 0 Loop time of 0.0506608 on 1 procs for 17 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.952387979 -409.954534962 -409.954534962 Force two-norm initial, final = 0.548535 0.40203 Force max component initial, final = 0.531049 0.294134 Final line search alpha, max atom move = 5.67866e-08 1.67029e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034193 | 0.034193 | 0.034193 | 0.0 | 67.49 Neigh | 0.010527 | 0.010527 | 0.010527 | 0.0 | 20.78 Comm | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003908 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29472 -409.93773 -409.93773 407.77307 246.44871 258.12777 718.74273 -409.93773 0 29491 -409.93945 -409.93945 62.753203 46.468612 67.476167 74.31483 -409.93945 0 Loop time of 0.0499949 on 1 procs for 19 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.93772923 -409.939445568 -409.939445568 Force two-norm initial, final = 0.696562 0.133278 Force max component initial, final = 0.617256 0.0638234 Final line search alpha, max atom move = 5.97696e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031859 | 0.031859 | 0.031859 | 0.0 | 63.72 Neigh | 0.012649 | 0.012649 | 0.012649 | 0.0 | 25.30 Comm | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003458 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29491 -409.93261 -409.93261 144.94458 74.632361 93.026046 267.17533 -409.93261 0 29492 -409.93261 -409.93261 144.94458 74.632361 93.026046 267.17533 -409.93261 0 Loop time of 0.021661 on 1 procs for 1 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.932610576 -409.932610576 -409.932610576 Force two-norm initial, final = 0.265259 0.265259 Force max component initial, final = 0.22952 0.22952 Final line search alpha, max atom move = 1.66203e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018262 | 0.018262 | 0.018262 | 0.0 | 84.31 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 3.35 Comm | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001985 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 29492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29492 -409.93356 -409.93356 150.72926 90.891782 91.781136 269.51486 -409.93356 0 29493 -409.93356 -409.93356 150.72926 90.891782 91.781136 269.51486 -409.93356 0 Loop time of 0.0206599 on 1 procs for 1 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.933558005 -409.933558005 -409.933558005 Force two-norm initial, final = 0.270304 0.270304 Force max component initial, final = 0.23153 0.23153 Final line search alpha, max atom move = 1.64761e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016916 | 0.016916 | 0.016916 | 0.0 | 81.88 Neigh | 0.001168 | 0.001168 | 0.001168 | 0.0 | 5.65 Comm | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001907 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 29493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29493 -409.94208 -409.94208 78.855545 92.758404 63.188825 80.619406 -409.94208 0 29494 -409.94208 -409.94208 78.855545 92.758404 63.188825 80.619406 -409.94208 0 Loop time of 0.017343 on 1 procs for 1 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.942082804 -409.942082804 -409.942082804 Force two-norm initial, final = 0.148318 0.148318 Force max component initial, final = 0.0796851 0.0796851 Final line search alpha, max atom move = 4.78721e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014565 | 0.014565 | 0.014565 | 0.0 | 83.98 Neigh | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 4.18 Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001505 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 29494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29494 -409.95865 -409.95865 -53.331362 96.416568 16.088603 -272.49926 -409.95865 0 29500 -409.95941 -409.95941 5.6308148 127.9723 27.336837 -138.41669 -409.95941 0 29512 -409.96009 -409.96009 46.409362 96.166953 26.686941 16.374192 -409.96009 0 Loop time of 0.0359421 on 1 procs for 18 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 = -409.958647597 -409.960086293 -409.960086293 Force two-norm initial, final = 0.287139 0.0982577 Force max component initial, final = 0.234093 0.082602 Final line search alpha, max atom move = 7.98231e-07 6.59355e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025144 | 0.025144 | 0.025144 | 0.0 | 69.96 Neigh | 0.006846 | 0.006846 | 0.006846 | 0.0 | 19.05 Comm | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.00257 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 29512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29512 -409.98636 -409.98636 -128.63832 113.12592 -23.215026 -475.82586 -409.98636 0 29533 -409.98749 -409.98749 48.744051 39.510204 32.981095 73.740854 -409.98749 0 Loop time of 0.0439081 on 1 procs for 21 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 = -409.98635612 -409.987487249 -409.987487249 Force two-norm initial, final = 0.438314 0.100296 Force max component initial, final = 0.408715 0.0633471 Final line search alpha, max atom move = 1.14663e-06 7.26359e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030825 | 0.030825 | 0.030825 | 0.0 | 70.20 Neigh | 0.0083013 | 0.0083013 | 0.0083013 | 0.0 | 18.91 Comm | 0.001605 | 0.001605 | 0.001605 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.003144 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29533 -410.02445 -410.02445 -151.62073 68.477965 -2.7326903 -520.60746 -410.02445 0 29545 -410.02593 -410.02593 11.508204 -20.713874 -2.5875219 57.826007 -410.02593 0 Loop time of 0.0288279 on 1 procs for 12 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.024453835 -410.0259271 -410.0259271 Force two-norm initial, final = 0.483464 0.06717 Force max component initial, final = 0.447098 0.0496677 Final line search alpha, max atom move = 2.60963e-06 1.29614e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019359 | 0.019359 | 0.019359 | 0.0 | 67.15 Neigh | 0.0065026 | 0.0065026 | 0.0065026 | 0.0 | 22.56 Comm | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Other | | 0.00186 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 29545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29545 -410.07307 -410.07307 -207.59911 6.1252288 -16.656009 -612.26655 -410.07307 0 29552 -410.07485 -410.07485 60.383738 55.691323 73.241617 52.218275 -410.07485 0 Loop time of 0.0312109 on 1 procs for 7 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.073073756 -410.074853654 -410.074853654 Force two-norm initial, final = 0.559287 0.121884 Force max component initial, final = 0.525724 0.0628722 Final line search alpha, max atom move = 5.94555e-07 3.7381e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02305 | 0.02305 | 0.02305 | 0.0 | 73.85 Neigh | 0.0044692 | 0.0044692 | 0.0044692 | 0.0 | 14.32 Comm | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Other | | 0.002548 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 29552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29552 -410.13034 -410.13034 -164.02703 89.186883 79.911792 -661.17977 -410.13034 0 29566 -410.13484 -410.13484 71.301101 21.61935 120.44023 71.843717 -410.13484 0 Loop time of 0.033077 on 1 procs for 14 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.130339985 -410.134844661 -410.134844661 Force two-norm initial, final = 0.617346 0.158482 Force max component initial, final = 0.567585 0.103364 Final line search alpha, max atom move = 3.69056e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022947 | 0.022947 | 0.022947 | 0.0 | 69.37 Neigh | 0.0066037 | 0.0066037 | 0.0066037 | 0.0 | 19.96 Comm | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002293 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 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 : 29566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29566 -410.19672 -410.19672 -135.80548 111.35469 137.66262 -656.43373 -410.19672 0 29592 -410.20211 -410.20211 25.67168 100.64266 -51.567207 27.939591 -410.20211 0 Loop time of 0.0510349 on 1 procs for 26 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.196718138 -410.202114889 -410.202114889 Force two-norm initial, final = 0.641774 0.118083 Force max component initial, final = 0.563378 0.0863565 Final line search alpha, max atom move = 8.83476e-07 7.62939e-08 Iterations, force evaluations = 26 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035272 | 0.035272 | 0.035272 | 0.0 | 69.11 Neigh | 0.010364 | 0.010364 | 0.010364 | 0.0 | 20.31 Comm | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003458 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 29592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29592 -410.26592 -410.26592 -161.61069 255.79521 -43.632721 -696.99455 -410.26592 0 29600 -410.26847 -410.26847 -38.963504 -104.14542 -11.627134 -1.1179569 -410.26847 0 29614 -410.27029 -410.27029 72.048891 101.2392 61.532563 53.374909 -410.27029 0 Loop time of 0.0401249 on 1 procs for 22 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 = -410.26592031 -410.270292291 -410.270292291 Force two-norm initial, final = 0.676415 0.130443 Force max component initial, final = 0.598081 0.0868321 Final line search alpha, max atom move = 3.8279e-07 3.32385e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030378 | 0.030378 | 0.030378 | 0.0 | 75.71 Neigh | 0.0051274 | 0.0051274 | 0.0051274 | 0.0 | 12.78 Comm | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.003175 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29614 -410.33063 -410.33063 -122.42663 244.98235 48.785842 -661.04809 -410.33063 0 29632 -410.33363 -410.33363 77.010263 93.723822 110.04462 27.262345 -410.33363 0 Loop time of 0.039355 on 1 procs for 18 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.330626281 -410.333628367 -410.333628367 Force two-norm initial, final = 0.632109 0.17034 Force max component initial, final = 0.567108 0.0943913 Final line search alpha, max atom move = 4.04136e-07 3.8147e-08 Iterations, force evaluations = 18 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029684 | 0.029684 | 0.029684 | 0.0 | 75.43 Neigh | 0.005187 | 0.005187 | 0.005187 | 0.0 | 13.18 Comm | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.003013 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29632 -410.38441 -410.38441 -143.33239 135.41941 78.984437 -644.40101 -410.38441 0 29635 -410.3846 -410.3846 79.197385 83.877142 71.05128 82.663735 -410.3846 0 Loop time of 0.023771 on 1 procs for 3 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.384411822 -410.384598685 -410.384598685 Force two-norm initial, final = 0.620236 0.271865 Force max component initial, final = 0.552725 0.0790502 Final line search alpha, max atom move = 1.32597e-07 1.04818e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019286 | 0.019286 | 0.019286 | 0.0 | 81.13 Neigh | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 6.82 Comm | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.00209 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29635 -410.42001 -410.42001 -144.02776 5.9362735 36.578483 -474.59803 -410.42001 0 29670 -410.43207 -410.43207 109.63686 269.90218 23.554204 35.454206 -410.43207 0 Loop time of 0.056443 on 1 procs for 35 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 = -410.420013828 -410.432069863 -410.432069863 Force two-norm initial, final = 0.556443 0.245556 Force max component initial, final = 0.40701 0.231404 Final line search alpha, max atom move = 1.03312e-07 2.39068e-08 Iterations, force evaluations = 35 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039171 | 0.039171 | 0.039171 | 0.0 | 69.40 Neigh | 0.010937 | 0.010937 | 0.010937 | 0.0 | 19.38 Comm | 0.0021505 | 0.0021505 | 0.0021505 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.00414 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 29670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29670 -410.45668 -410.45668 -93.267956 121.78885 18.924645 -420.51737 -410.45668 0 29672 -410.45673 -410.45673 111.85304 160.79209 121.52346 53.243585 -410.45673 0 Loop time of 0.0191162 on 1 procs for 2 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456678731 -410.456729393 -410.456729393 Force two-norm initial, final = 0.394563 0.215451 Force max component initial, final = 0.36053 0.137824 Final line search alpha, max atom move = 2.39197e-07 3.29671e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016062 | 0.016062 | 0.016062 | 0.0 | 84.02 Neigh | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 4.09 Comm | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001607 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 29672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29672 -410.46228 -410.46228 -8.4526882 1.4802711 162.26509 -189.10343 -410.46228 0 29697 -410.46681 -410.46681 44.279395 74.977468 10.900065 46.960654 -410.46681 0 Loop time of 0.0518348 on 1 procs for 25 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.462277852 -410.466807234 -410.466807234 Force two-norm initial, final = 0.268163 0.108974 Force max component initial, final = 0.162102 0.0642671 Final line search alpha, max atom move = 5.93569e-07 3.8147e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035622 | 0.035622 | 0.035622 | 0.0 | 68.72 Neigh | 0.010324 | 0.010324 | 0.010324 | 0.0 | 19.92 Comm | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.10 Other | | 0.003873 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 23 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 : 29697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29697 -410.45366 -410.45366 11.805933 -86.953384 106.10032 16.270865 -410.45366 0 29700 -410.45374 -410.45374 -356.74092 -604.15969 -209.00393 -257.05914 -410.45374 0 29703 -410.45399 -410.45399 69.153413 75.027579 93.626583 38.806078 -410.45399 0 Loop time of 0.018852 on 1 procs for 6 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.453657603 -410.453990345 -410.453990345 Force two-norm initial, final = 0.138712 0.121925 Force max component initial, final = 0.0909433 0.0802443 Final line search alpha, max atom move = 7.85479e-07 6.30302e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016569 | 0.016569 | 0.016569 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 2.88 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001707 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 29703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29703 -410.42243 -410.42243 103.64857 -113.9205 212.21995 212.64626 -410.42243 0 29706 -410.42247 -410.42247 80.81135 74.593166 97.109574 70.731309 -410.42247 0 Loop time of 0.019918 on 1 procs for 3 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 = -410.42242994 -410.422471698 -410.422471698 Force two-norm initial, final = 0.291607 0.153792 Force max component initial, final = 0.182261 0.083227 Final line search alpha, max atom move = 3.76526e-07 3.13371e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016413 | 0.016413 | 0.016413 | 0.0 | 82.40 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 5.61 Comm | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001746 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 29706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29706 -410.37556 -410.37556 158.91765 -150.19498 210.63941 416.3085 -410.37556 0 29720 -410.37762 -410.37762 46.632011 4.1339275 136.55768 -0.79557795 -410.37762 0 Loop time of 0.0404739 on 1 procs for 14 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 = -410.375561038 -410.377617896 -410.377617896 Force two-norm initial, final = 0.465898 0.131829 Force max component initial, final = 0.356829 0.117055 Final line search alpha, max atom move = 6.41192e-07 7.50545e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029737 | 0.029737 | 0.029737 | 0.0 | 73.47 Neigh | 0.0057905 | 0.0057905 | 0.0057905 | 0.0 | 14.31 Comm | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003472 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 29720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29720 -410.32217 -410.32217 171.07943 -195.87914 225.23936 483.87805 -410.32217 0 29730 -410.3236 -410.3236 15.457549 40.527896 37.330156 -31.485405 -410.3236 0 Loop time of 0.0327899 on 1 procs for 10 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.322171484 -410.323597625 -410.323597625 Force two-norm initial, final = 0.522531 0.0907407 Force max component initial, final = 0.414787 0.0347543 Final line search alpha, max atom move = 1.09762e-06 3.8147e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024428 | 0.024428 | 0.024428 | 0.0 | 74.50 Neigh | 0.0045483 | 0.0045483 | 0.0045483 | 0.0 | 13.87 Comm | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002663 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29730 -410.35927 -410.35927 -238.38316 -55.468665 1.3773965 -661.05821 -410.35927 0 29732 -410.35943 -410.35943 158.88463 227.94261 257.68815 -8.9768776 -410.35943 0 Loop time of 0.0245299 on 1 procs for 2 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.35927214 -410.359428127 -410.359428127 Force two-norm initial, final = 0.594926 0.342539 Force max component initial, final = 0.566746 0.220859 Final line search alpha, max atom move = 8.6241e-08 1.90471e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020447 | 0.020447 | 0.020447 | 0.0 | 83.35 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 4.53 Comm | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.00219 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 29732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29732 -410.30936 -410.30936 343.90397 131.08627 353.59516 547.03048 -410.30936 0 29738 -410.30938 -410.30938 11.048001 12.89196 18.84103 1.4110119 -410.30938 0 Loop time of 0.0342879 on 1 procs for 6 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.309356667 -410.30937962 -410.30937962 Force two-norm initial, final = 0.573331 0.0685627 Force max component initial, final = 0.468849 0.0192369 Final line search alpha, max atom move = 2.36195e-06 4.54367e-08 Iterations, force evaluations = 6 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0274 | 0.0274 | 0.0274 | 0.0 | 79.91 Neigh | 0.0025356 | 0.0025356 | 0.0025356 | 0.0 | 7.39 Comm | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.11 Other | | 0.003105 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 29738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29738 -410.26006 -410.26006 239.35395 -31.16935 93.222897 656.00829 -410.26006 0 29756 -410.2624 -410.2624 69.569918 44.565532 45.607314 118.53691 -410.2624 0 Loop time of 0.0409999 on 1 procs for 18 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.260064601 -410.262400957 -410.262400957 Force two-norm initial, final = 0.598085 0.136447 Force max component initial, final = 0.56239 0.101608 Final line search alpha, max atom move = 3.49901e-07 3.55528e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02739 | 0.02739 | 0.02739 | 0.0 | 66.81 Neigh | 0.0091734 | 0.0091734 | 0.0091734 | 0.0 | 22.37 Comm | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.002784 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 29756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29756 -410.22056 -410.22056 306.94948 38.576641 92.74061 789.53119 -410.22056 0 29764 -410.22266 -410.22266 160.83455 192.91168 201.16435 88.427622 -410.22266 0 Loop time of 0.0321431 on 1 procs for 8 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.220556348 -410.222661817 -410.222661817 Force two-norm initial, final = 0.70444 0.276634 Force max component initial, final = 0.676969 0.172536 Final line search alpha, max atom move = 1.10548e-07 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022779 | 0.022779 | 0.022779 | 0.0 | 70.87 Neigh | 0.0057321 | 0.0057321 | 0.0057321 | 0.0 | 17.83 Comm | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002408 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 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 : 29764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29764 -410.19015 -410.19015 388.98298 217.61814 225.42526 723.90553 -410.19015 0 29794 -410.19439 -410.19439 20.092525 51.598297 -1.041122 9.7204004 -410.19439 0 Loop time of 0.0579631 on 1 procs for 30 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.190153611 -410.194392355 -410.194392355 Force two-norm initial, final = 0.694725 0.061853 Force max component initial, final = 0.620798 0.0442627 Final line search alpha, max atom move = 2.78961e-06 1.23475e-07 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037485 | 0.037485 | 0.037485 | 0.0 | 64.67 Neigh | 0.013993 | 0.013993 | 0.013993 | 0.0 | 24.14 Comm | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.10 Other | | 0.004085 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29794 -410.17224 -410.17224 217.45871 104.3136 6.0282862 542.03425 -410.17224 0 29795 -410.17224 -410.17224 217.45871 104.3136 6.0282862 542.03425 -410.17224 0 Loop time of 0.0170162 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.172241413 -410.172241413 -410.172241413 Force two-norm initial, final = 0.497581 0.497581 Force max component initial, final = 0.464974 0.464974 Final line search alpha, max atom move = 4.10205e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01435 | 0.01435 | 0.01435 | 0.0 | 84.33 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.36 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.001369 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29795 -410.15854 -410.15854 372.07892 162.14825 9.2907865 944.79772 -410.15854 0 29800 -410.16034 -410.16034 -385.31563 -1016.8515 -1079.2959 940.20053 -410.16034 0 29809 -410.16203 -410.16203 93.778962 159.62148 93.370847 28.344556 -410.16203 0 Loop time of 0.044677 on 1 procs for 14 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.158542104 -410.162027103 -410.162027103 Force two-norm initial, final = 0.857157 0.187679 Force max component initial, final = 0.810478 0.136968 Final line search alpha, max atom move = 3.03778e-07 4.16078e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030237 | 0.030237 | 0.030237 | 0.0 | 67.68 Neigh | 0.0090899 | 0.0090899 | 0.0090899 | 0.0 | 20.35 Comm | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 3.87 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.003572 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 17 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 : 29809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29809 -410.1593 -410.1593 172.16603 202.88208 96.341786 217.27422 -410.1593 0 29810 -410.1593 -410.1593 172.16603 202.88208 96.341786 217.27422 -410.1593 0 Loop time of 0.021004 on 1 procs for 1 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.159301983 -410.159301983 -410.159301983 Force two-norm initial, final = 0.295674 0.295674 Force max component initial, final = 0.186431 0.186431 Final line search alpha, max atom move = 1.02308e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017293 | 0.017293 | 0.017293 | 0.0 | 82.33 Neigh | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 5.48 Comm | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.001866 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29810 -410.16611 -410.16611 169.5785 213.37409 105.55205 189.80935 -410.16611 0 29811 -410.16611 -410.16611 169.5785 213.37409 105.55205 189.80935 -410.16611 0 Loop time of 0.0157151 on 1 procs for 1 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.166111291 -410.166111291 -410.166111291 Force two-norm initial, final = 0.282759 0.282759 Force max component initial, final = 0.183085 0.183085 Final line search alpha, max atom move = 1.04178e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013194 | 0.013194 | 0.013194 | 0.0 | 83.96 Neigh | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 4.75 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001279 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 29811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29811 -410.18179 -410.18179 92.719607 198.72252 119.25996 -39.823661 -410.18179 0 29812 -410.18179 -410.18179 92.719607 198.72252 119.25996 -39.823661 -410.18179 0 Loop time of 0.01562 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.181789474 -410.181789474 -410.181789474 Force two-norm initial, final = 0.213709 0.213709 Force max component initial, final = 0.170513 0.170513 Final line search alpha, max atom move = 2.23719e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013791 | 0.013791 | 0.013791 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001345 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29812 -410.20486 -410.20486 -34.92494 181.54167 130.8037 -417.12019 -410.20486 0 29820 -410.20571 -410.20571 3.6807499 -8.3857797 16.336671 3.0913585 -410.20571 0 Loop time of 0.025847 on 1 procs for 8 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.204859932 -410.205713991 -410.205713991 Force two-norm initial, final = 0.423703 0.0497035 Force max component initial, final = 0.357908 0.0140158 Final line search alpha, max atom move = 2.72172e-06 3.8147e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020992 | 0.020992 | 0.020992 | 0.0 | 81.22 Neigh | 0.001931 | 0.001931 | 0.001931 | 0.0 | 7.47 Comm | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002099 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29820 -410.23619 -410.23619 -155.23835 -7.1031489 14.0951 -472.707 -410.23619 0 29827 -410.23704 -410.23704 40.92756 39.709404 28.442345 54.630932 -410.23704 0 Loop time of 0.0244579 on 1 procs for 7 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.236189087 -410.237041904 -410.237041904 Force two-norm initial, final = 0.423882 0.0797847 Force max component initial, final = 0.405584 0.0468777 Final line search alpha, max atom move = 1.84907e-06 8.668e-08 Iterations, force evaluations = 7 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017357 | 0.017357 | 0.017357 | 0.0 | 70.97 Neigh | 0.0044863 | 0.0044863 | 0.0044863 | 0.0 | 18.34 Comm | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001698 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29827 -410.27403 -410.27403 -137.72818 57.447481 4.6997525 -475.33177 -410.27403 0 29839 -410.27591 -410.27591 80.835883 47.980335 127.43169 67.095627 -410.27591 0 Loop time of 0.0296381 on 1 procs for 12 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.274029105 -410.275912989 -410.275912989 Force two-norm initial, final = 0.441614 0.135057 Force max component initial, final = 0.40777 0.1093 Final line search alpha, max atom move = 5.79072e-07 6.32924e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021187 | 0.021187 | 0.021187 | 0.0 | 71.48 Neigh | 0.0052819 | 0.0052819 | 0.0052819 | 0.0 | 17.82 Comm | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002042 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29839 -410.31919 -410.31919 -112.47553 77.649122 75.979919 -491.05563 -410.31919 0 29853 -410.32096 -410.32096 22.561607 15.917071 14.765828 37.001921 -410.32096 0 Loop time of 0.043205 on 1 procs for 14 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.319185544 -410.320955815 -410.320955815 Force two-norm initial, final = 0.464009 0.0695812 Force max component initial, final = 0.421181 0.0317414 Final line search alpha, max atom move = 2.40361e-06 7.62939e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031353 | 0.031353 | 0.031353 | 0.0 | 72.57 Neigh | 0.0068049 | 0.0068049 | 0.0068049 | 0.0 | 15.75 Comm | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.10 Other | | 0.003476 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 29853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29853 -410.3677 -410.3677 -162.02656 78.82322 -61.592852 -503.31003 -410.3677 0 29869 -410.36962 -410.36962 53.238091 64.34117 43.681118 51.691984 -410.36962 0 Loop time of 0.044235 on 1 procs for 16 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.367700483 -410.369618078 -410.369618078 Force two-norm initial, final = 0.477055 0.0982923 Force max component initial, final = 0.431643 0.0551659 Final line search alpha, max atom move = 6.91496e-07 3.8147e-08 Iterations, force evaluations = 16 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031905 | 0.031905 | 0.031905 | 0.0 | 72.13 Neigh | 0.0074871 | 0.0074871 | 0.0074871 | 0.0 | 16.93 Comm | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003251 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 15 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 : 29869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29869 -410.4154 -410.4154 -96.257311 191.27908 -55.999981 -424.05103 -410.4154 0 29884 -410.41673 -410.41673 2.0048716 -11.688713 30.059404 -12.356077 -410.41673 0 Loop time of 0.0343289 on 1 procs for 15 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.415397269 -410.416728638 -410.416728638 Force two-norm initial, final = 0.418635 0.0620862 Force max component initial, final = 0.363607 0.0257743 Final line search alpha, max atom move = 2.96008e-06 7.62939e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02546 | 0.02546 | 0.02546 | 0.0 | 74.17 Neigh | 0.0051224 | 0.0051224 | 0.0051224 | 0.0 | 14.92 Comm | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002512 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 29884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29884 -410.45418 -410.45418 -101.86731 153.02766 -84.087733 -374.54187 -410.45418 0 29886 -410.45425 -410.45425 129.42517 194.50002 108.17341 85.602085 -410.45425 0 Loop time of 0.0163832 on 1 procs for 2 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454177959 -410.454252074 -410.454252074 Force two-norm initial, final = 0.37981 0.245459 Force max component initial, final = 0.321132 0.166722 Final line search alpha, max atom move = 1.79739e-07 2.99665e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013877 | 0.013877 | 0.013877 | 0.0 | 84.70 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.69 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001246 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29886 -410.4773 -410.4773 75.697784 353.58591 -3.4470081 -123.04555 -410.4773 0 29897 -410.47903 -410.47903 69.569838 140.05102 -3.2532272 71.911719 -410.47903 0 Loop time of 0.0351989 on 1 procs for 11 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.477300738 -410.479027289 -410.479027289 Force two-norm initial, final = 0.370954 0.167098 Force max component initial, final = 0.303113 0.120039 Final line search alpha, max atom move = 3.17291e-07 3.80872e-08 Iterations, force evaluations = 11 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026403 | 0.026403 | 0.026403 | 0.0 | 75.01 Neigh | 0.0048692 | 0.0048692 | 0.0048692 | 0.0 | 13.83 Comm | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002712 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 29897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29897 -410.48457 -410.48457 81.997814 304.02423 -97.291424 39.260635 -410.48457 0 29898 -410.48457 -410.48457 81.997814 304.02423 -97.291424 39.260635 -410.48457 0 Loop time of 0.0164049 on 1 procs for 1 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.484567335 -410.484567335 -410.484567335 Force two-norm initial, final = 0.293866 0.293866 Force max component initial, final = 0.260625 0.260625 Final line search alpha, max atom move = 7.31837e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014606 | 0.014606 | 0.014606 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001297 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 29898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29898 -410.46981 -410.46981 185.68341 473.95307 -146.5946 229.69177 -410.46981 0 29899 -410.46981 -410.46981 185.68341 473.95307 -146.5946 229.69177 -410.46981 0 Loop time of 0.018147 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469807422 -410.469807422 -410.469807422 Force two-norm initial, final = 0.487774 0.487774 Force max component initial, final = 0.406296 0.406296 Final line search alpha, max atom move = 4.69448e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016147 | 0.016147 | 0.016147 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.00149 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29899 -410.43434 -410.43434 367.56816 619.67227 -154.16546 637.19768 -410.43434 0 29900 -410.43434 -410.43434 -61.967899 119.82652 -398.89571 93.165497 -410.43434 0 29902 -410.43444 -410.43444 164.69631 188.56347 196.8818 108.64368 -410.43444 0 Loop time of 0.0188601 on 1 procs for 3 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.434335631 -410.434436365 -410.434436365 Force two-norm initial, final = 0.810318 0.34499 Force max component initial, final = 0.546238 0.168869 Final line search alpha, max atom move = 8.95288e-08 1.51186e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015933 | 0.015933 | 0.015933 | 0.0 | 84.48 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 4.33 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 2.98 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001521 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 29902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29902 -410.37922 -410.37922 384.7542 243.76495 210.97633 699.52131 -410.37922 0 29913 -410.38548 -410.38548 13.746068 39.03167 32.985033 -30.778499 -410.38548 0 Loop time of 0.0355849 on 1 procs for 11 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.379219806 -410.385475901 -410.385475901 Force two-norm initial, final = 0.777044 0.10828 Force max component initial, final = 0.599753 0.0334761 Final line search alpha, max atom move = 5.95594e-07 1.99381e-08 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0253 | 0.0253 | 0.0253 | 0.0 | 71.10 Neigh | 0.0063908 | 0.0063908 | 0.0063908 | 0.0 | 17.96 Comm | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.0026 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29913 -410.31857 -410.31857 222.86941 -40.093821 50.271591 658.43046 -410.31857 0 29920 -410.32183 -410.32183 -115.75601 -52.353347 -309.15505 14.240368 -410.32183 0 Loop time of 0.0295091 on 1 procs for 7 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.318574856 -410.321834219 -410.321834219 Force two-norm initial, final = 0.619713 0.284341 Force max component initial, final = 0.564687 0.26516 Final line search alpha, max atom move = 1.06913e-07 2.83492e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022763 | 0.022763 | 0.022763 | 0.0 | 77.14 Neigh | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 11.55 Comm | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002336 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 29920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29920 -410.24556 -410.24556 72.104094 -250.76997 -303.81277 770.89502 -410.24556 0 29933 -410.25038 -410.25038 56.992572 10.053701 104.98049 55.943525 -410.25038 0 Loop time of 0.0298121 on 1 procs for 13 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.245564403 -410.250381305 -410.250381305 Force two-norm initial, final = 0.783112 0.130964 Force max component initial, final = 0.661319 0.0900829 Final line search alpha, max atom move = 4.23465e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02318 | 0.02318 | 0.02318 | 0.0 | 77.75 Neigh | 0.0034032 | 0.0034032 | 0.0034032 | 0.0 | 11.42 Comm | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002228 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 9 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 : 29933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29933 -410.17176 -410.17176 243.18695 -214.45491 95.414847 848.60092 -410.17176 0 29947 -410.1747 -410.1747 80.906792 106.2342 48.540051 87.946124 -410.1747 0 Loop time of 0.0292511 on 1 procs for 14 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.171756005 -410.174703108 -410.174703108 Force two-norm initial, final = 0.789252 0.161129 Force max component initial, final = 0.72802 0.0911812 Final line search alpha, max atom move = 3.58702e-07 3.27069e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022078 | 0.022078 | 0.022078 | 0.0 | 75.48 Neigh | 0.003886 | 0.003886 | 0.003886 | 0.0 | 13.28 Comm | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002227 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 29947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29947 -410.09654 -410.09654 293.66054 -63.108976 29.723537 914.36705 -410.09654 0 30000 -410.10482 -410.10482 -12.865872 -25.302033 -4.0009496 -9.2946328 -410.10482 0 30010 -410.10489 -410.10489 -4.9277854 -60.690852 25.385395 20.522101 -410.10489 0 Loop time of 0.0898461 on 1 procs for 63 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.096538431 -410.104887713 -410.104887713 Force two-norm initial, final = 0.843649 0.0691351 Force max component initial, final = 0.784563 0.0520963 Final line search alpha, max atom move = 2.81214e-06 1.46502e-07 Iterations, force evaluations = 63 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067466 | 0.067466 | 0.067466 | 0.0 | 75.09 Neigh | 0.011995 | 0.011995 | 0.011995 | 0.0 | 13.35 Comm | 0.0031445 | 0.0031445 | 0.0031445 | 0.0 | 3.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.007144 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30010 -410.03901 -410.03901 237.49661 -124.69937 16.986931 820.20228 -410.03901 0 30033 -410.04191 -410.04191 51.223883 26.990792 89.219008 37.461848 -410.04191 0 Loop time of 0.0518649 on 1 procs for 23 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.039009216 -410.041907659 -410.041907659 Force two-norm initial, final = 0.73835 0.0937119 Force max component initial, final = 0.703999 0.0766021 Final line search alpha, max atom move = 1.00173e-06 7.6735e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033273 | 0.033273 | 0.033273 | 0.0 | 64.15 Neigh | 0.013004 | 0.013004 | 0.013004 | 0.0 | 25.07 Comm | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003493 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 30033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30033 -409.98846 -409.98846 289.5875 -3.4692138 99.003937 773.22779 -409.98846 0 30047 -409.99062 -409.99062 8.7914912 -23.88628 -34.421385 84.682139 -409.99062 0 Loop time of 0.041054 on 1 procs for 14 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.988462138 -409.990620362 -409.990620362 Force two-norm initial, final = 0.692095 0.107066 Force max component initial, final = 0.663827 0.0726965 Final line search alpha, max atom move = 1.04949e-06 7.62939e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028216 | 0.028216 | 0.028216 | 0.0 | 68.73 Neigh | 0.0082633 | 0.0082633 | 0.0082633 | 0.0 | 20.13 Comm | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.06 Other | | 0.002996 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30047 -409.95015 -409.95015 227.15079 -45.702658 -0.59308265 727.7481 -409.95015 0 30069 -409.95379 -409.95379 51.299906 114.89806 149.28352 -110.28186 -409.95379 0 Loop time of 0.052002 on 1 procs for 22 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.950149597 -409.953793677 -409.953793677 Force two-norm initial, final = 0.653272 0.202054 Force max component initial, final = 0.624958 0.128246 Final line search alpha, max atom move = 2.97452e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03616 | 0.03616 | 0.03616 | 0.0 | 69.54 Neigh | 0.009866 | 0.009866 | 0.009866 | 0.0 | 18.97 Comm | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.004029 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30069 -409.9279 -409.9279 229.55891 104.0111 198.05836 386.60727 -409.9279 0 30070 -409.9279 -409.9279 229.55891 104.0111 198.05836 386.60727 -409.9279 0 Loop time of 0.022836 on 1 procs for 1 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.927895768 -409.927895768 -409.927895768 Force two-norm initial, final = 0.400702 0.400702 Force max component initial, final = 0.332081 0.332081 Final line search alpha, max atom move = 5.74362e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018831 | 0.018831 | 0.018831 | 0.0 | 82.46 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 5.01 Comm | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.002136 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30070 -409.91169 -409.91169 366.39014 111.67803 240.77531 746.71708 -409.91169 0 30092 -409.91469 -409.91469 185.31922 191.24741 160.08328 204.62698 -409.91469 0 Loop time of 0.0518 on 1 procs for 22 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 = -409.911687702 -409.914690255 -409.914690255 Force two-norm initial, final = 0.708173 0.283058 Force max component initial, final = 0.641403 0.175755 Final line search alpha, max atom move = 7.62567e-08 1.34025e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033399 | 0.033399 | 0.033399 | 0.0 | 64.48 Neigh | 0.012697 | 0.012697 | 0.012697 | 0.0 | 24.51 Comm | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.003647 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30092 -409.90834 -409.90834 255.1955 204.5309 184.72161 376.33399 -409.90834 0 30100 -409.90905 -409.90905 -306.72377 -88.780644 -599.81716 -231.57351 -409.90905 0 30124 -409.91096 -409.91096 170.2073 223.10621 121.0534 166.46229 -409.91096 0 Loop time of 0.06197 on 1 procs for 32 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.908340605 -409.910956661 -409.910956661 Force two-norm initial, final = 0.409758 0.263387 Force max component initial, final = 0.32332 0.191701 Final line search alpha, max atom move = 1.42384e-07 2.72951e-08 Iterations, force evaluations = 32 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039823 | 0.039823 | 0.039823 | 0.0 | 64.26 Neigh | 0.015595 | 0.015595 | 0.015595 | 0.0 | 25.17 Comm | 0.002454 | 0.002454 | 0.002454 | 0.0 | 3.96 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.004044 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 37 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 : 30124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30124 -409.91187 -409.91187 170.2319 235.83801 118.1313 156.72638 -409.91187 0 30125 -409.91187 -409.91187 170.2319 235.83801 118.1313 156.72638 -409.91187 0 Loop time of 0.014884 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.911865348 -409.911865348 -409.911865348 Force two-norm initial, final = 0.266181 0.266181 Force max component initial, final = 0.202633 0.202633 Final line search alpha, max atom move = 9.41282e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013231 | 0.013231 | 0.013231 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001213 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 30125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30125 -409.91936 -409.91936 105.71489 250.82292 86.705436 -20.383695 -409.91936 0 30129 -409.91938 -409.91938 57.079542 65.469266 72.284082 33.485278 -409.91938 0 Loop time of 0.0261381 on 1 procs for 4 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.919362049 -409.919375022 -409.919375022 Force two-norm initial, final = 0.234068 0.101057 Force max component initial, final = 0.215508 0.0621108 Final line search alpha, max atom move = 6.77221e-07 4.20627e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020556 | 0.020556 | 0.020556 | 0.0 | 78.64 Neigh | 0.0022662 | 0.0022662 | 0.0022662 | 0.0 | 8.67 Comm | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002433 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 30129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30129 -409.93415 -409.93415 -63.129059 88.046622 19.857449 -297.29125 -409.93415 0 30146 -409.93506 -409.93506 36.685503 -15.093044 18.932389 106.21716 -409.93506 0 Loop time of 0.0366828 on 1 procs for 17 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.934151801 -409.935056966 -409.935056966 Force two-norm initial, final = 0.290983 0.101411 Force max component initial, final = 0.255443 0.091275 Final line search alpha, max atom move = 8.92137e-07 8.14299e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025679 | 0.025679 | 0.025679 | 0.0 | 70.00 Neigh | 0.0069773 | 0.0069773 | 0.0069773 | 0.0 | 19.02 Comm | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002604 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 30146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30146 -409.95912 -409.95912 -132.03541 15.118581 -42.536016 -368.68879 -409.95912 0 30153 -409.96009 -409.96009 53.463008 39.730833 89.568534 31.089656 -409.96009 0 Loop time of 0.022547 on 1 procs for 7 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.959120054 -409.960092598 -409.960092598 Force two-norm initial, final = 0.347861 0.106642 Force max component initial, final = 0.316754 0.0769411 Final line search alpha, max atom move = 9.91588e-07 7.62939e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016206 | 0.016206 | 0.016206 | 0.0 | 71.88 Neigh | 0.0039709 | 0.0039709 | 0.0039709 | 0.0 | 17.61 Comm | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.06 Other | | 0.001587 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30153 -409.99426 -409.99426 -151.98327 68.606777 34.884099 -559.44067 -409.99426 0 30166 -409.99676 -409.99676 56.136027 41.248159 80.649008 46.510914 -409.99676 0 Loop time of 0.030467 on 1 procs for 13 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.994256462 -409.996763773 -409.996763773 Force two-norm initial, final = 0.513204 0.114795 Force max component initial, final = 0.480549 0.0692596 Final line search alpha, max atom move = 5.22995e-07 3.62224e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02319 | 0.02319 | 0.02319 | 0.0 | 76.12 Neigh | 0.0037637 | 0.0037637 | 0.0037637 | 0.0 | 12.35 Comm | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002458 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30166 -410.04163 -410.04163 -176.35565 58.489698 46.419683 -633.97635 -410.04163 0 30179 -410.04516 -410.04516 61.652924 -5.0622881 130.36574 59.655324 -410.04516 0 Loop time of 0.0410562 on 1 procs for 13 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.041632625 -410.045162289 -410.045162289 Force two-norm initial, final = 0.594327 0.152494 Force max component initial, final = 0.544458 0.11193 Final line search alpha, max atom move = 3.4081e-07 3.8147e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028395 | 0.028395 | 0.028395 | 0.0 | 69.16 Neigh | 0.0079298 | 0.0079298 | 0.0079298 | 0.0 | 19.31 Comm | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003186 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 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 : 30179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30179 -410.10065 -410.10065 -184.85265 18.256123 119.22413 -692.03819 -410.10065 0 30200 -410.10527 -410.10527 -183.28363 -382.34083 -210.06078 42.550711 -410.10527 0 30203 -410.10532 -410.10532 20.141936 -37.70854 27.904739 70.229608 -410.10532 0 Loop time of 0.048188 on 1 procs for 24 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.10065221 -410.105320952 -410.105320952 Force two-norm initial, final = 0.64828 0.0952739 Force max component initial, final = 0.594168 0.0603094 Final line search alpha, max atom move = 1.26504e-06 7.62939e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033015 | 0.033015 | 0.033015 | 0.0 | 68.51 Neigh | 0.0098367 | 0.0098367 | 0.0098367 | 0.0 | 20.41 Comm | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 3.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003436 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30203 -410.1686 -410.1686 -214.28629 42.677385 29.547761 -715.08402 -410.1686 0 30221 -410.17299 -410.17299 35.105445 48.576542 63.426441 -6.6866469 -410.17299 0 Loop time of 0.0461261 on 1 procs for 18 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.168595532 -410.172985436 -410.172985436 Force two-norm initial, final = 0.658176 0.0881685 Force max component initial, final = 0.613815 0.0544289 Final line search alpha, max atom move = 1.40172e-06 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032452 | 0.032452 | 0.032452 | 0.0 | 70.36 Neigh | 0.0084214 | 0.0084214 | 0.0084214 | 0.0 | 18.26 Comm | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003524 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17803 ave 17803 max 17803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17803 Ave neighs/atom = 153.474 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 : 30221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30221 -410.23903 -410.23903 -177.45411 198.17394 63.913722 -794.44998 -410.23903 0 30265 -410.24499 -410.24499 167.36044 231.54704 212.96485 57.569414 -410.24499 0 Loop time of 0.0810058 on 1 procs for 44 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.239034599 -410.244989985 -410.244989985 Force two-norm initial, final = 0.735862 0.27859 Force max component initial, final = 0.68177 0.198612 Final line search alpha, max atom move = 9.60341e-08 1.90735e-08 Iterations, force evaluations = 44 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055243 | 0.055243 | 0.055243 | 0.0 | 68.20 Neigh | 0.016461 | 0.016461 | 0.016461 | 0.0 | 20.32 Comm | 0.0031471 | 0.0031471 | 0.0031471 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.006093 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30265 -410.30875 -410.30875 -49.857154 373.05157 202.58414 -725.20718 -410.30875 0 30267 -410.30899 -410.30899 80.181868 88.715317 46.953968 104.87632 -410.30899 0 Loop time of 0.0169549 on 1 procs for 2 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.308751474 -410.308985869 -410.308985869 Force two-norm initial, final = 0.755933 0.25811 Force max component initial, final = 0.622149 0.0900079 Final line search alpha, max atom move = 9.69184e-08 8.72342e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014335 | 0.014335 | 0.014335 | 0.0 | 84.55 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 4.32 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001359 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30267 -410.36016 -410.36016 -154.15235 118.97601 21.431112 -602.86419 -410.36016 0 30275 -410.36848 -410.36848 163.82227 241.14666 111.33575 138.98439 -410.36848 0 Loop time of 0.023195 on 1 procs for 8 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.360161152 -410.368483967 -410.368483967 Force two-norm initial, final = 0.666478 0.310756 Force max component initial, final = 0.517139 0.206774 Final line search alpha, max atom move = 7.3139e-08 1.51233e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01774 | 0.01774 | 0.01774 | 0.0 | 76.48 Neigh | 0.002907 | 0.002907 | 0.002907 | 0.0 | 12.53 Comm | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.06 Other | | 0.00174 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30275 -410.41126 -410.41126 -101.33547 141.30291 81.789774 -527.09909 -410.41126 0 30277 -410.41138 -410.41138 167.18427 174.77581 159.39489 167.3821 -410.41138 0 Loop time of 0.021611 on 1 procs for 2 steps with 116 atoms 111.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.411260766 -410.411380123 -410.411380123 Force two-norm initial, final = 0.536546 0.354406 Force max component initial, final = 0.452008 0.149832 Final line search alpha, max atom move = 4.98178e-08 7.46431e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017862 | 0.017862 | 0.017862 | 0.0 | 82.65 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 5.39 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001892 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30277 -410.43736 -410.43736 -70.210115 -14.165646 145.38622 -341.85092 -410.43736 0 30300 -410.45381 -410.45381 -166.04503 185.39771 -438.87912 -244.65369 -410.45381 0 30321 -410.45855 -410.45855 90.206243 60.763078 66.812301 143.04335 -410.45855 0 Loop time of 0.0670021 on 1 procs for 44 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.437356881 -410.458549598 -410.458549598 Force two-norm initial, final = 0.4784 0.164738 Force max component initial, final = 0.29309 0.12266 Final line search alpha, max atom move = 2.42744e-07 2.9775e-08 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046251 | 0.046251 | 0.046251 | 0.0 | 69.03 Neigh | 0.013372 | 0.013372 | 0.013372 | 0.0 | 19.96 Comm | 0.0025508 | 0.0025508 | 0.0025508 | 0.0 | 3.81 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.07 Other | | 0.004762 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30321 -410.473 -410.473 -93.807658 -161.76369 116.97429 -236.63357 -410.473 0 30334 -410.47447 -410.47447 34.822544 72.990057 -15.928986 47.406562 -410.47447 0 Loop time of 0.041362 on 1 procs for 13 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473000516 -410.474465865 -410.474465865 Force two-norm initial, final = 0.294198 0.123113 Force max component initial, final = 0.202828 0.0625636 Final line search alpha, max atom move = 7.49835e-07 4.69124e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030928 | 0.030928 | 0.030928 | 0.0 | 74.77 Neigh | 0.0054255 | 0.0054255 | 0.0054255 | 0.0 | 13.12 Comm | 0.001442 | 0.001442 | 0.001442 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.00353 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30334 -410.46905 -410.46905 -53.246913 -144.19234 85.81651 -101.36491 -410.46905 0 30337 -410.46911 -410.46911 85.026917 70.947281 95.283853 88.849618 -410.46911 0 Loop time of 0.0243618 on 1 procs for 3 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469053422 -410.469113791 -410.469113791 Force two-norm initial, final = 0.197922 0.164006 Force max component initial, final = 0.12358 0.0816487 Final line search alpha, max atom move = 2.33604e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020141 | 0.020141 | 0.020141 | 0.0 | 82.67 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 4.50 Comm | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.002351 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30337 -410.44485 -410.44485 81.584567 -146.34395 226.7653 164.33235 -410.44485 0 30339 -410.44485 -410.44485 32.23103 -154.41205 154.1374 96.967731 -410.44485 0 Loop time of 0.0215399 on 1 procs for 2 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.444854092 -410.444854185 -410.444854185 Force two-norm initial, final = 0.28445 0.222318 Force max component initial, final = 0.194329 0.132333 Final line search alpha, max atom move = 1.44133e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018815 | 0.018815 | 0.018815 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.002066 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 30339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30339 -410.40501 -410.40501 95.341227 -376.76212 291.23611 371.54968 -410.40501 0 30353 -410.40643 -410.40643 172.67871 187.56287 158.7453 171.72797 -410.40643 0 Loop time of 0.0306308 on 1 procs for 14 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.405005106 -410.406434399 -410.406434399 Force two-norm initial, final = 0.531171 0.269557 Force max component initial, final = 0.322882 0.160797 Final line search alpha, max atom move = 9.04649e-08 1.45465e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022887 | 0.022887 | 0.022887 | 0.0 | 74.72 Neigh | 0.0042562 | 0.0042562 | 0.0042562 | 0.0 | 13.90 Comm | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.002311 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30353 -410.35686 -410.35686 298.20325 1.4279985 279.48306 613.6987 -410.35686 0 30361 -410.35788 -410.35788 103.36037 15.509711 78.67919 215.8922 -410.35788 0 Loop time of 0.032902 on 1 procs for 8 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.356864404 -410.357878987 -410.357878987 Force two-norm initial, final = 0.599091 0.206097 Force max component initial, final = 0.525912 0.185005 Final line search alpha, max atom move = 2.06194e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024462 | 0.024462 | 0.024462 | 0.0 | 74.35 Neigh | 0.0044811 | 0.0044811 | 0.0044811 | 0.0 | 13.62 Comm | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002789 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30361 -410.39296 -410.39296 -162.37365 -86.698173 11.541129 -411.96392 -410.39296 0 30364 -410.39304 -410.39304 65.38027 70.512144 98.445598 27.183067 -410.39304 0 Loop time of 0.0188911 on 1 procs for 3 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.392957266 -410.39303971 -410.39303971 Force two-norm initial, final = 0.396873 0.19528 Force max component initial, final = 0.35309 0.0843585 Final line search alpha, max atom move = 2.261e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015691 | 0.015691 | 0.015691 | 0.0 | 83.06 Neigh | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 5.67 Comm | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001529 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 30364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30364 -410.34799 -410.34799 262.98497 -9.9405645 230.44222 568.45325 -410.34799 0 30369 -410.34804 -410.34804 24.414488 24.036608 7.3385351 41.868322 -410.34804 0 Loop time of 0.020865 on 1 procs for 5 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.347993938 -410.348044613 -410.348044613 Force two-norm initial, final = 0.528696 0.0693586 Force max component initial, final = 0.487132 0.0358761 Final line search alpha, max atom move = 2.1266e-06 7.62939e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016103 | 0.016103 | 0.016103 | 0.0 | 77.18 Neigh | 0.0024757 | 0.0024757 | 0.0024757 | 0.0 | 11.87 Comm | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001567 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 30369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30369 -410.30333 -410.30333 271.83441 -1.3371249 120.01146 696.8289 -410.30333 0 30385 -410.30552 -410.30552 48.076126 27.815414 40.329456 76.083509 -410.30552 0 Loop time of 0.03444 on 1 procs for 16 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.303328948 -410.305524374 -410.305524374 Force two-norm initial, final = 0.631687 0.101744 Force max component initial, final = 0.597251 0.0652026 Final line search alpha, max atom move = 9.61855e-07 6.27154e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024875 | 0.024875 | 0.024875 | 0.0 | 72.23 Neigh | 0.0058773 | 0.0058773 | 0.0058773 | 0.0 | 17.07 Comm | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002402 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30385 -410.26674 -410.26674 314.6631 44.369719 131.81462 767.80495 -410.26674 0 30396 -410.26893 -410.26893 82.581016 51.204843 50.273912 146.26429 -410.26893 0 Loop time of 0.028435 on 1 procs for 11 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.266739304 -410.268932988 -410.268932988 Force two-norm initial, final = 0.704688 0.177586 Force max component initial, final = 0.658213 0.125375 Final line search alpha, max atom move = 3.04263e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020564 | 0.020564 | 0.020564 | 0.0 | 72.32 Neigh | 0.004817 | 0.004817 | 0.004817 | 0.0 | 16.94 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.002022 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30396 -410.23853 -410.23853 339.08616 95.007785 116.29368 805.95702 -410.23853 0 30400 -410.23879 -410.23879 -200.20892 -469.84243 -451.35283 320.56851 -410.23879 0 30403 -410.24119 -410.24119 191.76047 257.34427 257.86572 60.071428 -410.24119 0 Loop time of 0.0261941 on 1 procs for 7 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.238526743 -410.241187408 -410.241187408 Force two-norm initial, final = 0.723989 0.33443 Force max component initial, final = 0.691064 0.221179 Final line search alpha, max atom move = 1.0998e-07 2.43252e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018027 | 0.018027 | 0.018027 | 0.0 | 68.82 Neigh | 0.0052714 | 0.0052714 | 0.0052714 | 0.0 | 20.12 Comm | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.00189 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 11 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 : 30403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30403 -410.22028 -410.22028 416.32207 324.35965 302.73346 621.87311 -410.22028 0 30417 -410.22307 -410.22307 7.5810177 -10.875473 -10.023166 43.641692 -410.22307 0 Loop time of 0.0390959 on 1 procs for 14 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.220282551 -410.223066709 -410.223066709 Force two-norm initial, final = 0.669309 0.0745321 Force max component initial, final = 0.533306 0.0374301 Final line search alpha, max atom move = 1.18876e-06 4.44952e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026638 | 0.026638 | 0.026638 | 0.0 | 68.13 Neigh | 0.0080862 | 0.0080862 | 0.0080862 | 0.0 | 20.68 Comm | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002751 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30417 -410.21153 -410.21153 174.47435 57.630932 17.800202 447.9919 -410.21153 0 30418 -410.21153 -410.21153 174.47435 57.630932 17.800202 447.9919 -410.21153 0 Loop time of 0.0157039 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.211529806 -410.211529806 -410.211529806 Force two-norm initial, final = 0.406319 0.406319 Force max component initial, final = 0.384311 0.384311 Final line search alpha, max atom move = 4.96303e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013173 | 0.013173 | 0.013173 | 0.0 | 83.89 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 4.77 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001293 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 30418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30418 -410.20893 -410.20893 266.41191 102.72052 34.150495 662.36472 -410.20893 0 30421 -410.209 -410.209 104.6387 118.48369 107.79767 87.634756 -410.209 0 Loop time of 0.021451 on 1 procs for 3 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.208926586 -410.208996553 -410.208996553 Force two-norm initial, final = 0.59628 0.218946 Force max component initial, final = 0.568212 0.101661 Final line search alpha, max atom move = 1.32468e-07 1.34668e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016874 | 0.016874 | 0.016874 | 0.0 | 78.66 Neigh | 0.002269 | 0.002269 | 0.002269 | 0.0 | 10.58 Comm | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001578 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30421 -410.21608 -410.21608 106.42169 129.28814 110.01973 79.957199 -410.21608 0 30422 -410.21608 -410.21608 106.42169 129.28814 110.01973 79.957199 -410.21608 0 Loop time of 0.015399 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.216077018 -410.216077018 -410.216077018 Force two-norm initial, final = 0.210642 0.210642 Force max component initial, final = 0.110924 0.110924 Final line search alpha, max atom move = 1.71951e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013677 | 0.013677 | 0.013677 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.13 Other | | 0.001286 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30422 -410.23192 -410.23192 25.674842 111.34405 100.07847 -134.398 -410.23192 0 30430 -410.23291 -410.23291 113.46226 131.28906 129.37276 79.724969 -410.23291 0 Loop time of 0.029537 on 1 procs for 8 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.231918633 -410.232907828 -410.232907828 Force two-norm initial, final = 0.191468 0.206314 Force max component initial, final = 0.115308 0.112628 Final line search alpha, max atom move = 1.72583e-07 1.94376e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022586 | 0.022586 | 0.022586 | 0.0 | 76.47 Neigh | 0.003577 | 0.003577 | 0.003577 | 0.0 | 12.11 Comm | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002323 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 30430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30430 -410.2544 -410.2544 -24.894113 100.38507 112.47868 -287.5461 -410.2544 0 30436 -410.25578 -410.25578 41.200946 51.206184 40.81997 31.576684 -410.25578 0 Loop time of 0.0227499 on 1 procs for 6 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.254404386 -410.255775147 -410.255775147 Force two-norm initial, final = 0.34022 0.083473 Force max component initial, final = 0.24669 0.0439262 Final line search alpha, max atom move = 1.37105e-06 6.0225e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018705 | 0.018705 | 0.018705 | 0.0 | 82.22 Neigh | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 5.50 Comm | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002043 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 30436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30436 -410.28379 -410.28379 -130.64288 35.412606 6.4671183 -433.80836 -410.28379 0 30450 -410.28532 -410.28532 18.316615 9.6336869 10.98741 34.328747 -410.28532 0 Loop time of 0.043993 on 1 procs for 14 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.283789288 -410.285316161 -410.285316161 Force two-norm initial, final = 0.405291 0.0502554 Force max component initial, final = 0.372142 0.0294517 Final line search alpha, max atom move = 2.59048e-06 7.62939e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031849 | 0.031849 | 0.031849 | 0.0 | 72.40 Neigh | 0.0070429 | 0.0070429 | 0.0070429 | 0.0 | 16.01 Comm | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003495 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 30450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30450 -410.31938 -410.31938 -171.67531 11.094208 -46.226961 -479.89318 -410.31938 0 30458 -410.3208 -410.3208 28.64612 25.889323 67.482326 -7.4332875 -410.3208 0 Loop time of 0.028126 on 1 procs for 8 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.31937634 -410.320801546 -410.320801546 Force two-norm initial, final = 0.449075 0.0883586 Force max component initial, final = 0.411623 0.0578726 Final line search alpha, max atom move = 1.31831e-06 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021015 | 0.021015 | 0.021015 | 0.0 | 74.72 Neigh | 0.0040019 | 0.0040019 | 0.0040019 | 0.0 | 14.23 Comm | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.06 Other | | 0.002148 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 30458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30458 -410.35982 -410.35982 -171.96647 40.698551 -16.7317 -539.86625 -410.35982 0 30466 -410.36178 -410.36178 43.748838 3.6233415 -15.890084 143.51326 -410.36178 0 Loop time of 0.0274658 on 1 procs for 8 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.359815084 -410.361777719 -410.361777719 Force two-norm initial, final = 0.496432 0.146827 Force max component initial, final = 0.462988 0.123096 Final line search alpha, max atom move = 3.14057e-07 3.8659e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019109 | 0.019109 | 0.019109 | 0.0 | 69.57 Neigh | 0.005564 | 0.005564 | 0.005564 | 0.0 | 20.26 Comm | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.001764 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 14 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 : 30466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30466 -410.40391 -410.40391 -144.78586 54.948779 -126.55101 -362.75537 -410.40391 0 30488 -410.40641 -410.40641 62.408337 30.904901 35.257192 121.06292 -410.40641 0 Loop time of 0.055254 on 1 procs for 22 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.403906759 -410.406411219 -410.406411219 Force two-norm initial, final = 0.365701 0.132094 Force max component initial, final = 0.311044 0.10381 Final line search alpha, max atom move = 3.67471e-07 3.8147e-08 Iterations, force evaluations = 22 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0383 | 0.0383 | 0.0383 | 0.0 | 69.32 Neigh | 0.010724 | 0.010724 | 0.010724 | 0.0 | 19.41 Comm | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.004113 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 30488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30488 -410.44666 -410.44666 -82.030373 150.46476 -95.271062 -301.28481 -410.44666 0 30496 -410.44788 -410.44788 55.932573 62.321891 23.222411 82.253418 -410.44788 0 Loop time of 0.025696 on 1 procs for 8 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.446661533 -410.447882423 -410.447882423 Force two-norm initial, final = 0.344458 0.110183 Force max component initial, final = 0.258297 0.0705226 Final line search alpha, max atom move = 8.44154e-07 5.9532e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019458 | 0.019458 | 0.019458 | 0.0 | 75.72 Neigh | 0.0034671 | 0.0034671 | 0.0034671 | 0.0 | 13.49 Comm | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001871 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30496 -410.47939 -410.47939 -29.299224 237.24101 -116.20788 -208.93081 -410.47939 0 30498 -410.47944 -410.47944 66.667175 56.460901 35.090097 108.45053 -410.47944 0 Loop time of 0.015794 on 1 procs for 2 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.479393023 -410.479442416 -410.479442416 Force two-norm initial, final = 0.307769 0.151912 Force max component initial, final = 0.203369 0.0929757 Final line search alpha, max atom move = 4.02448e-07 3.74179e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013351 | 0.013351 | 0.013351 | 0.0 | 84.53 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 4.81 Comm | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.001216 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30498 -410.49584 -410.49584 52.01606 253.57752 -91.353198 -6.1761452 -410.49584 0 30500 -410.49586 -410.49586 113.0279 109.86515 111.00666 118.21189 -410.49586 0 30501 -410.49586 -410.49586 113.0279 109.86515 111.00666 118.21189 -410.49586 0 Loop time of 0.018708 on 1 procs for 3 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.495839403 -410.495864439 -410.495864439 Force two-norm initial, final = 0.264582 0.210936 Force max component initial, final = 0.217358 0.101328 Final line search alpha, max atom move = 1.52768e-07 1.54797e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016672 | 0.016672 | 0.016672 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 2.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001513 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30501 -410.49366 -410.49366 188.0389 329.07626 21.152903 213.88755 -410.49366 0 30502 -410.49366 -410.49366 188.0389 329.07626 21.152903 213.88755 -410.49366 0 Loop time of 0.018445 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.493664815 -410.493664815 -410.493664815 Force two-norm initial, final = 0.351541 0.351541 Force max component initial, final = 0.28206 0.28206 Final line search alpha, max atom move = 6.76221e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01627 | 0.01627 | 0.01627 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.00161 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30502 -410.47093 -410.47093 356.61835 556.91829 -23.192461 536.12922 -410.47093 0 30503 -410.47093 -410.47093 356.61835 556.91829 -23.192461 536.12922 -410.47093 0 Loop time of 0.0224249 on 1 procs for 1 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470929491 -410.470929491 -410.470929491 Force two-norm initial, final = 0.667148 0.667148 Force max component initial, final = 0.47735 0.47735 Final line search alpha, max atom move = 1.99785e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01907 | 0.01907 | 0.01907 | 0.0 | 85.04 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 3.48 Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001918 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 30503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30503 -410.42721 -410.42721 591.19467 738.11644 -32.494083 1067.9617 -410.42721 0 30512 -410.42885 -410.42885 58.439494 83.011381 90.854206 1.4528931 -410.42885 0 Loop time of 0.0260909 on 1 procs for 9 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.427214986 -410.428851339 -410.428851339 Force two-norm initial, final = 1.13159 0.11711 Force max component initial, final = 0.915378 0.0779314 Final line search alpha, max atom move = 4.716e-07 3.67524e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01868 | 0.01868 | 0.01868 | 0.0 | 71.60 Neigh | 0.0045886 | 0.0045886 | 0.0045886 | 0.0 | 17.59 Comm | 0.000947 | 0.000947 | 0.000947 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001852 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 30512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30512 -410.3681 -410.3681 311.39603 148.12137 98.68269 687.38403 -410.3681 0 30530 -410.37099 -410.37099 42.489728 40.629016 114.39749 -27.557319 -410.37099 0 Loop time of 0.0442019 on 1 procs for 18 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.368104124 -410.370988456 -410.370988456 Force two-norm initial, final = 0.649743 0.110546 Force max component initial, final = 0.589407 0.0981193 Final line search alpha, max atom move = 7.65726e-07 7.51325e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032001 | 0.032001 | 0.032001 | 0.0 | 72.40 Neigh | 0.007129 | 0.007129 | 0.007129 | 0.0 | 16.13 Comm | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003449 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30530 -410.29814 -410.29814 280.04231 -41.73754 123.89518 757.9693 -410.29814 0 30541 -410.30066 -410.30066 71.322849 61.84457 61.042917 91.08106 -410.30066 0 Loop time of 0.0306759 on 1 procs for 11 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.298136763 -410.300658344 -410.300658344 Force two-norm initial, final = 0.699147 0.145932 Force max component initial, final = 0.650069 0.0781038 Final line search alpha, max atom move = 4.88414e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02266 | 0.02266 | 0.02266 | 0.0 | 73.87 Neigh | 0.0045865 | 0.0045865 | 0.0045865 | 0.0 | 14.95 Comm | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002325 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30541 -410.21946 -410.21946 286.09141 -139.39446 64.812666 932.85602 -410.21946 0 30551 -410.22313 -410.22313 61.407452 30.054168 28.233208 125.93498 -410.22313 0 Loop time of 0.0271659 on 1 procs for 10 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.21946024 -410.223126549 -410.223126549 Force two-norm initial, final = 0.84626 0.192023 Force max component initial, final = 0.800204 0.108006 Final line search alpha, max atom move = 3.2067e-07 3.46344e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020508 | 0.020508 | 0.020508 | 0.0 | 75.49 Neigh | 0.0037358 | 0.0037358 | 0.0037358 | 0.0 | 13.75 Comm | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001949 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30551 -410.14082 -410.14082 275.86083 -190.90462 27.552101 990.93501 -410.14082 0 30566 -410.14594 -410.14594 36.795504 7.8776733 -17.191499 119.70034 -410.14594 0 Loop time of 0.0483439 on 1 procs for 15 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 = -410.140819857 -410.145942866 -410.145942866 Force two-norm initial, final = 0.889014 0.164622 Force max component initial, final = 0.850213 0.102681 Final line search alpha, max atom move = 3.71511e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033818 | 0.033818 | 0.033818 | 0.0 | 69.95 Neigh | 0.0088334 | 0.0088334 | 0.0088334 | 0.0 | 18.27 Comm | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003826 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30566 -410.07006 -410.07006 284.30088 -126.96976 -14.506304 994.3787 -410.07006 0 30600 -410.07595 -410.07595 -25.786319 -6.5418978 40.62318 -111.44024 -410.07595 0 30602 -410.07596 -410.07596 38.222701 34.799211 47.930231 31.938662 -410.07596 0 Loop time of 0.059809 on 1 procs for 36 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.070063992 -410.07595688 -410.07595688 Force two-norm initial, final = 0.877415 0.0758549 Force max component initial, final = 0.853388 0.0411484 Final line search alpha, max atom move = 1.41733e-06 5.8321e-08 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039198 | 0.039198 | 0.039198 | 0.0 | 65.54 Neigh | 0.014349 | 0.014349 | 0.014349 | 0.0 | 23.99 Comm | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 3.83 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.06 Other | | 0.003912 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 30602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30602 -410.00995 -410.00995 308.85054 -16.295068 60.043779 882.80291 -410.00995 0 30618 -410.01305 -410.01305 70.253552 102.35839 101.61843 6.7838344 -410.01305 0 Loop time of 0.0442519 on 1 procs for 16 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.009954514 -410.013052043 -410.013052043 Force two-norm initial, final = 0.789583 0.141807 Force max component initial, final = 0.757818 0.0879012 Final line search alpha, max atom move = 4.33975e-07 3.8147e-08 Iterations, force evaluations = 16 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030273 | 0.030273 | 0.030273 | 0.0 | 68.41 Neigh | 0.0090945 | 0.0090945 | 0.0090945 | 0.0 | 20.55 Comm | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.003188 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30618 -409.95936 -409.95936 326.13631 75.057679 125.7368 777.61446 -409.95936 0 30648 -409.96535 -409.96535 28.934625 47.892487 3.2214598 35.689928 -409.96535 0 Loop time of 0.052197 on 1 procs for 30 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.959364548 -409.96534606 -409.96534606 Force two-norm initial, final = 0.721997 0.0686245 Force max component initial, final = 0.667688 0.0411378 Final line search alpha, max atom move = 1.57382e-06 6.47435e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03343 | 0.03343 | 0.03343 | 0.0 | 64.05 Neigh | 0.013227 | 0.013227 | 0.013227 | 0.0 | 25.34 Comm | 0.0020485 | 0.0020485 | 0.0020485 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003452 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30648 -409.92767 -409.92767 245.84192 21.111248 46.321548 670.09296 -409.92767 0 30674 -409.9309 -409.9309 30.736525 45.562038 40.696446 5.951091 -409.9309 0 Loop time of 0.0521491 on 1 procs for 26 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 = -409.927666751 -409.93090169 -409.93090169 Force two-norm initial, final = 0.599833 0.0715925 Force max component initial, final = 0.575557 0.0391458 Final line search alpha, max atom move = 2.1488e-06 8.41163e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032746 | 0.032746 | 0.032746 | 0.0 | 62.79 Neigh | 0.013853 | 0.013853 | 0.013853 | 0.0 | 26.56 Comm | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.06 Other | | 0.003412 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 32 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 : 30674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30674 -409.9063 -409.9063 197.23043 17.599633 88.143755 485.94791 -409.9063 0 30700 -409.90963 -409.90963 55.995868 -16.235067 137.09125 47.131422 -409.90963 0 30701 -409.90963 -409.90963 55.995868 -16.235067 137.09125 47.131422 -409.90963 0 Loop time of 0.054213 on 1 procs for 27 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.90630057 -409.909630695 -409.909630695 Force two-norm initial, final = 0.444398 0.143013 Force max component initial, final = 0.417489 0.117806 Final line search alpha, max atom move = 3.01732e-07 3.55457e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034874 | 0.034874 | 0.034874 | 0.0 | 64.33 Neigh | 0.013499 | 0.013499 | 0.013499 | 0.0 | 24.90 Comm | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 4.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.10 Other | | 0.003587 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 30 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 : 30701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30701 -409.89662 -409.89662 158.38757 -40.393342 175.35636 340.19969 -409.89662 0 30728 -409.89767 -409.89767 78.842959 28.284013 156.80147 51.443395 -409.89767 0 Loop time of 0.0552132 on 1 procs for 27 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.896616613 -409.897670106 -409.897670106 Force two-norm initial, final = 0.334781 0.146829 Force max component initial, final = 0.292326 0.134746 Final line search alpha, max atom move = 5.66207e-07 7.62939e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03517 | 0.03517 | 0.03517 | 0.0 | 63.70 Neigh | 0.014088 | 0.014088 | 0.014088 | 0.0 | 25.52 Comm | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003694 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30728 -409.89215 -409.89215 128.2459 20.704189 175.30808 188.72542 -409.89215 0 30729 -409.89215 -409.89215 128.2459 20.704189 175.30808 188.72542 -409.89215 0 Loop time of 0.0159712 on 1 procs for 1 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 = -409.892145751 -409.892145751 -409.892145751 Force two-norm initial, final = 0.228176 0.228176 Force max component initial, final = 0.162178 0.162178 Final line search alpha, max atom move = 2.35217e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013446 | 0.013446 | 0.013446 | 0.0 | 84.19 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 4.53 Comm | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001299 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 30729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30729 -409.893 -409.893 125.82952 32.235306 170.40003 174.85321 -409.893 0 30730 -409.893 -409.893 125.82952 32.235306 170.40003 174.85321 -409.893 0 Loop time of 0.0204039 on 1 procs for 1 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.893003101 -409.893003101 -409.893003101 Force two-norm initial, final = 0.217866 0.217866 Force max component initial, final = 0.150257 0.150257 Final line search alpha, max atom move = 2.53878e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016803 | 0.016803 | 0.016803 | 0.0 | 82.35 Neigh | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 5.43 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001824 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 30730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30730 -409.90011 -409.90011 72.075901 62.048079 142.23516 11.944465 -409.90011 0 30731 -409.90011 -409.90011 72.075901 62.048079 142.23516 11.944465 -409.90011 0 Loop time of 0.0201788 on 1 procs for 1 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.900114289 -409.900114289 -409.900114289 Force two-norm initial, final = 0.136702 0.136702 Force max component initial, final = 0.122227 0.122227 Final line search alpha, max atom move = 6.24197e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017529 | 0.017529 | 0.017529 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.002045 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30731 -409.9142 -409.9142 -33.167336 106.17785 93.930322 -299.61018 -409.9142 0 30733 -409.91424 -409.91424 47.7434 58.19393 55.059054 29.977216 -409.91424 0 Loop time of 0.0169041 on 1 procs for 2 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.914203832 -409.914241204 -409.914241204 Force two-norm initial, final = 0.293174 0.100403 Force max component initial, final = 0.257465 0.0500016 Final line search alpha, max atom move = 7.08981e-07 3.54501e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013864 | 0.013864 | 0.013864 | 0.0 | 82.01 Neigh | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 6.58 Comm | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001393 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 30733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30733 -409.93618 -409.93618 -104.63111 107.16953 -5.2455283 -415.81734 -409.93618 0 30756 -409.93827 -409.93827 97.985209 143.86158 85.575283 64.518762 -409.93827 0 Loop time of 0.0481749 on 1 procs for 23 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.93618308 -409.938266395 -409.938266395 Force two-norm initial, final = 0.406198 0.157239 Force max component initial, final = 0.357303 0.123587 Final line search alpha, max atom move = 2.974e-07 3.67548e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034785 | 0.034785 | 0.034785 | 0.0 | 72.21 Neigh | 0.0080063 | 0.0080063 | 0.0080063 | 0.0 | 16.62 Comm | 0.001708 | 0.001708 | 0.001708 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.00364 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 30756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30756 -409.97103 -409.97103 -105.91169 179.76846 25.988077 -523.49159 -409.97103 0 30774 -409.97274 -409.97274 36.562739 22.528782 88.598598 -1.4391639 -409.97274 0 Loop time of 0.0366359 on 1 procs for 18 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.971027647 -409.972744304 -409.972744304 Force two-norm initial, final = 0.501289 0.0909883 Force max component initial, final = 0.449726 0.0761041 Final line search alpha, max atom move = 1.27859e-06 9.7306e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027012 | 0.027012 | 0.027012 | 0.0 | 73.73 Neigh | 0.0057075 | 0.0057075 | 0.0057075 | 0.0 | 15.58 Comm | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.0026 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 30774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30774 -410.01671 -410.01671 -210.89874 34.387271 39.414718 -706.49821 -410.01671 0 30784 -410.01845 -410.01845 29.555635 29.142325 29.547648 29.976932 -410.01845 0 Loop time of 0.0328529 on 1 procs for 10 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.016707866 -410.018449814 -410.018449814 Force two-norm initial, final = 0.632169 0.102185 Force max component initial, final = 0.606839 0.0313111 Final line search alpha, max atom move = 7.40657e-07 2.31908e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023588 | 0.023588 | 0.023588 | 0.0 | 71.80 Neigh | 0.0055816 | 0.0055816 | 0.0055816 | 0.0 | 16.99 Comm | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.00246 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 30784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30784 -410.07204 -410.07204 -240.7952 35.542474 -5.1276098 -752.80048 -410.07204 0 30795 -410.07615 -410.07615 78.69434 68.475131 126.87973 40.728153 -410.07615 0 Loop time of 0.0360451 on 1 procs for 11 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 = -410.072041398 -410.076154236 -410.076154236 Force two-norm initial, final = 0.681737 0.187733 Force max component initial, final = 0.646461 0.108923 Final line search alpha, max atom move = 3.50219e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026132 | 0.026132 | 0.026132 | 0.0 | 72.50 Neigh | 0.0057251 | 0.0057251 | 0.0057251 | 0.0 | 15.88 Comm | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.11 Other | | 0.002865 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30795 -410.13999 -410.13999 -185.61965 138.6006 106.06743 -801.52698 -410.13999 0 30800 -410.14157 -410.14157 -561.8752 -136.82091 -40.646398 -1508.1583 -410.14157 0 30833 -410.14737 -410.14737 39.382603 67.611198 67.783785 -17.247175 -410.14737 0 Loop time of 0.0735781 on 1 procs for 38 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.139988733 -410.147368304 -410.147368304 Force two-norm initial, final = 0.725014 0.0917175 Force max component initial, final = 0.688072 0.0581702 Final line search alpha, max atom move = 1.37115e-06 7.97598e-08 Iterations, force evaluations = 38 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048153 | 0.048153 | 0.048153 | 0.0 | 65.44 Neigh | 0.017136 | 0.017136 | 0.017136 | 0.0 | 23.29 Comm | 0.0028419 | 0.0028419 | 0.0028419 | 0.0 | 3.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.005365 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 30833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30833 -410.21653 -410.21653 -204.68899 215.62669 51.826927 -881.52058 -410.21653 0 30841 -410.21915 -410.21915 3.0424277 71.727222 -67.975305 5.3753653 -410.21915 0 Loop time of 0.030792 on 1 procs for 8 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.216532611 -410.219151891 -410.219151891 Force two-norm initial, final = 0.811968 0.121657 Force max component initial, final = 0.756545 0.0615343 Final line search alpha, max atom move = 6.1993e-07 3.8147e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024427 | 0.024427 | 0.024427 | 0.0 | 79.33 Neigh | 0.0025711 | 0.0025711 | 0.0025711 | 0.0 | 8.35 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002722 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 7 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 : 30841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30841 -410.28449 -410.28449 -240.7398 203.6265 -88.772213 -837.0737 -410.28449 0 30849 -410.28884 -410.28884 103.57787 239.41994 -15.11795 86.431634 -410.28884 0 Loop time of 0.0285189 on 1 procs for 8 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.284492997 -410.28883816 -410.28883816 Force two-norm initial, final = 0.783313 0.252909 Force max component initial, final = 0.718254 0.205341 Final line search alpha, max atom move = 1.77342e-07 3.64156e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021515 | 0.021515 | 0.021515 | 0.0 | 75.44 Neigh | 0.0036578 | 0.0036578 | 0.0036578 | 0.0 | 12.83 Comm | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.00235 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30849 -410.3478 -410.3478 -167.40511 269.24427 -39.265601 -732.19398 -410.3478 0 30883 -410.35886 -410.35886 40.387348 232.11326 -189.90112 78.949902 -410.35886 0 Loop time of 0.064533 on 1 procs for 34 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 = -410.347798978 -410.358856797 -410.358856797 Force two-norm initial, final = 0.707387 0.287609 Force max component initial, final = 0.628068 0.199015 Final line search alpha, max atom move = 9.58392e-08 1.90735e-08 Iterations, force evaluations = 34 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046432 | 0.046432 | 0.046432 | 0.0 | 71.95 Neigh | 0.010394 | 0.010394 | 0.010394 | 0.0 | 16.11 Comm | 0.0023646 | 0.0023646 | 0.0023646 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.08 Other | | 0.005291 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 30883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30883 -410.41226 -410.41226 -272.75474 117.66746 -207.0395 -728.89217 -410.41226 0 30885 -410.41239 -410.41239 176.08613 358.41243 182.43103 -12.585062 -410.41239 0 Loop time of 0.019242 on 1 procs for 2 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.412260821 -410.412386973 -410.412386973 Force two-norm initial, final = 0.678579 0.383583 Force max component initial, final = 0.625073 0.307246 Final line search alpha, max atom move = 5.75988e-08 1.7697e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016137 | 0.016137 | 0.016137 | 0.0 | 83.86 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 3.75 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001773 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30885 -410.44759 -410.44759 -117.70912 129.92854 177.89055 -660.94644 -410.44759 0 30900 -410.4561 -410.4561 -631.11902 -97.137209 -968.1807 -828.03916 -410.4561 0 30903 -410.45688 -410.45688 200.72953 294.31452 108.34591 199.52818 -410.45688 0 Loop time of 0.038687 on 1 procs for 18 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.447585588 -410.456884536 -410.456884536 Force two-norm initial, final = 0.676688 0.334387 Force max component initial, final = 0.566617 0.252213 Final line search alpha, max atom move = 6.15927e-08 1.55345e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028661 | 0.028661 | 0.028661 | 0.0 | 74.09 Neigh | 0.0055258 | 0.0055258 | 0.0055258 | 0.0 | 14.28 Comm | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 3.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.003092 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 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 : 30903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30903 -410.47852 -410.47852 -42.349079 12.067043 157.52637 -296.64065 -410.47852 0 30905 -410.47858 -410.47858 84.575367 58.110482 78.124241 117.49138 -410.47858 0 Loop time of 0.016099 on 1 procs for 2 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.47852437 -410.478576418 -410.478576418 Force two-norm initial, final = 0.3239 0.197118 Force max component initial, final = 0.254225 0.100704 Final line search alpha, max atom move = 1.74227e-07 1.75454e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013509 | 0.013509 | 0.013509 | 0.0 | 83.91 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.44 Comm | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001338 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 30905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30905 -410.47973 -410.47973 -57.005476 -213.33515 176.19683 -133.87811 -410.47973 0 30950 -410.49212 -410.49212 62.585457 88.569687 158.31338 -59.126693 -410.49212 0 Loop time of 0.064882 on 1 procs for 45 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.479726423 -410.492117345 -410.492117345 Force two-norm initial, final = 0.322792 0.179019 Force max component initial, final = 0.182814 0.135627 Final line search alpha, max atom move = 2.92437e-07 3.96624e-08 Iterations, force evaluations = 45 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044023 | 0.044023 | 0.044023 | 0.0 | 67.85 Neigh | 0.013138 | 0.013138 | 0.013138 | 0.0 | 20.25 Comm | 0.0029933 | 0.0029933 | 0.0029933 | 0.0 | 4.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.10 Other | | 0.004666 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30950 -410.47453 -410.47453 16.297762 -191.38998 320.42784 -80.144579 -410.47453 0 30964 -410.47551 -410.47551 132.39905 192.09527 119.69267 85.409222 -410.47551 0 Loop time of 0.029851 on 1 procs for 14 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.474528048 -410.475507877 -410.475507877 Force two-norm initial, final = 0.338268 0.235904 Force max component initial, final = 0.274532 0.164612 Final line search alpha, max atom move = 1.92212e-07 3.16406e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022918 | 0.022918 | 0.022918 | 0.0 | 76.78 Neigh | 0.003505 | 0.003505 | 0.003505 | 0.0 | 11.74 Comm | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002395 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 30964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30964 -410.44113 -410.44113 177.95361 -55.416588 288.84195 300.43547 -410.44113 0 30965 -410.44113 -410.44113 177.95361 -55.416588 288.84195 300.43547 -410.44113 0 Loop time of 0.0194938 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.441127082 -410.441127082 -410.441127082 Force two-norm initial, final = 0.367244 0.367244 Force max component initial, final = 0.257384 0.257384 Final line search alpha, max atom move = 7.4105e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015939 | 0.015939 | 0.015939 | 0.0 | 81.77 Neigh | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 5.84 Comm | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001773 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 30965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30965 -410.3948 -410.3948 308.4017 -253.58687 451.24063 727.55133 -410.3948 0 30983 -410.39653 -410.39653 88.503033 152.24542 163.03529 -49.771605 -410.39653 0 Loop time of 0.0493109 on 1 procs for 18 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.394801572 -410.396532911 -410.396532911 Force two-norm initial, final = 0.778452 0.212506 Force max component initial, final = 0.623297 0.139678 Final line search alpha, max atom move = 1.42932e-07 1.99645e-08 Iterations, force evaluations = 18 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032085 | 0.032085 | 0.032085 | 0.0 | 65.07 Neigh | 0.01179 | 0.01179 | 0.01179 | 0.0 | 23.91 Comm | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.07 Other | | 0.003483 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 27 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 : 30983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30983 -410.43201 -410.43201 -195.79992 41.867487 60.455237 -689.72249 -410.43201 0 30985 -410.43219 -410.43219 197.58056 259.55992 267.1224 66.059352 -410.43219 0 Loop time of 0.0179851 on 1 procs for 2 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.432014803 -410.432187151 -410.432187151 Force two-norm initial, final = 0.634192 0.39206 Force max component initial, final = 0.591006 0.228816 Final line search alpha, max atom move = 3.90722e-08 8.94035e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015201 | 0.015201 | 0.015201 | 0.0 | 84.52 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 4.27 Comm | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.13 Other | | 0.001423 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 30985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30985 -410.39089 -410.39089 418.55372 193.17774 444.34124 618.14217 -410.39089 0 30987 -410.39089 -410.39089 120.24681 -54.597911 142.93376 272.40458 -410.39089 0 Loop time of 0.021091 on 1 procs for 2 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.390886169 -410.390892716 -410.390892716 Force two-norm initial, final = 0.678549 0.281646 Force max component initial, final = 0.529515 0.233374 Final line search alpha, max atom move = 8.17293e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017127 | 0.017127 | 0.017127 | 0.0 | 81.21 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 6.87 Comm | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001807 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 30987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30987 -410.34888 -410.34888 403.50902 -56.952729 307.93311 959.54669 -410.34888 0 31000 -410.35048 -410.35048 -141.00498 -247.24352 250.46079 -426.23222 -410.35048 0 31003 -410.35058 -410.35058 68.249479 15.050234 127.22743 62.470771 -410.35058 0 Loop time of 0.040494 on 1 procs for 16 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 = -410.34887523 -410.350582784 -410.350582784 Force two-norm initial, final = 0.87425 0.140564 Force max component initial, final = 0.822149 0.10904 Final line search alpha, max atom move = 3.05487e-07 3.33104e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029747 | 0.029747 | 0.029747 | 0.0 | 73.46 Neigh | 0.0060799 | 0.0060799 | 0.0060799 | 0.0 | 15.01 Comm | 0.00143 | 0.00143 | 0.00143 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003183 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 31003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31003 -410.31261 -410.31261 378.29361 54.29327 275.13881 805.44876 -410.31261 0 31019 -410.31581 -410.31581 43.427077 8.5064648 118.11182 3.6629505 -410.31581 0 Loop time of 0.0369911 on 1 procs for 16 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.312613886 -410.315812765 -410.315812765 Force two-norm initial, final = 0.766321 0.142233 Force max component initial, final = 0.690301 0.10126 Final line search alpha, max atom move = 4.02782e-07 4.07856e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025963 | 0.025963 | 0.025963 | 0.0 | 70.19 Neigh | 0.0068681 | 0.0068681 | 0.0068681 | 0.0 | 18.57 Comm | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002728 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 31019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31019 -410.28499 -410.28499 344.62556 71.757714 242.41407 719.7049 -410.28499 0 31034 -410.28865 -410.28865 53.716382 63.297192 73.879398 23.972557 -410.28865 0 Loop time of 0.0346959 on 1 procs for 15 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.284989434 -410.288652291 -410.288652291 Force two-norm initial, final = 0.698321 0.133307 Force max component initial, final = 0.616988 0.0633523 Final line search alpha, max atom move = 6.02141e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023664 | 0.023664 | 0.023664 | 0.0 | 68.20 Neigh | 0.0070848 | 0.0070848 | 0.0070848 | 0.0 | 20.42 Comm | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002534 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31034 -410.26652 -410.26652 314.26063 136.91635 168.57215 637.2934 -410.26652 0 31051 -410.27058 -410.27058 222.32904 69.317105 259.98833 337.68169 -410.27058 0 Loop time of 0.037591 on 1 procs for 17 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.266519285 -410.270580149 -410.270580149 Force two-norm initial, final = 0.615938 0.381299 Force max component initial, final = 0.546472 0.289542 Final line search alpha, max atom move = 5.30104e-08 1.53487e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026052 | 0.026052 | 0.026052 | 0.0 | 69.30 Neigh | 0.0073812 | 0.0073812 | 0.0073812 | 0.0 | 19.64 Comm | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002715 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 31051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31051 -410.2587 -410.2587 414.68428 140.8341 321.20592 782.01282 -410.2587 0 31060 -410.26022 -410.26022 -6.2600104 -40.13513 51.089598 -29.734499 -410.26022 0 Loop time of 0.0350249 on 1 procs for 9 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.258701709 -410.260223462 -410.260223462 Force two-norm initial, final = 0.744847 0.130306 Force max component initial, final = 0.670637 0.0438287 Final line search alpha, max atom move = 4.35183e-07 1.90735e-08 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025991 | 0.025991 | 0.025991 | 0.0 | 74.21 Neigh | 0.0049112 | 0.0049112 | 0.0049112 | 0.0 | 14.02 Comm | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002873 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 31060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31060 -410.25814 -410.25814 94.778634 6.7699391 77.776684 199.78928 -410.25814 0 31061 -410.25814 -410.25814 94.778634 6.7699391 77.776684 199.78928 -410.25814 0 Loop time of 0.0156479 on 1 procs for 1 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.258138332 -410.258138332 -410.258138332 Force two-norm initial, final = 0.217538 0.217538 Force max component initial, final = 0.171392 0.171392 Final line search alpha, max atom move = 2.22571e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012668 | 0.012668 | 0.012668 | 0.0 | 80.96 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 7.34 Comm | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001256 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 31061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31061 -410.26513 -410.26513 99.796156 16.286248 72.729476 210.37274 -410.26513 0 31062 -410.26513 -410.26513 99.796156 16.286248 72.729476 210.37274 -410.26513 0 Loop time of 0.0150239 on 1 procs for 1 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.26512788 -410.26512788 -410.26512788 Force two-norm initial, final = 0.224395 0.224395 Force max component initial, final = 0.180471 0.180471 Final line search alpha, max atom move = 2.11374e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012524 | 0.012524 | 0.012524 | 0.0 | 83.36 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 5.40 Comm | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001227 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31062 -410.28024 -410.28024 14.677876 -8.1613278 37.69307 14.501887 -410.28024 0 31063 -410.28024 -410.28024 14.677876 -8.1613278 37.69307 14.501887 -410.28024 0 Loop time of 0.0184481 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.280244484 -410.280244484 -410.280244484 Force two-norm initial, final = 0.145985 0.145985 Force max component initial, final = 0.0352406 0.0352406 Final line search alpha, max atom move = 2.94931e-07 1.03935e-08 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016198 | 0.016198 | 0.016198 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.00168 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31063 -410.30137 -410.30137 -136.17027 -50.095158 -19.295541 -339.1201 -410.30137 0 31069 -410.30303 -410.30303 311.73092 79.499088 116.75015 738.94353 -410.30303 0 Loop time of 0.027586 on 1 procs for 6 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.301373101 -410.303030273 -410.303030273 Force two-norm initial, final = 0.369786 0.653711 Force max component initial, final = 0.290919 0.634022 Final line search alpha, max atom move = 1.5232e-08 9.65744e-09 Iterations, force evaluations = 6 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02139 | 0.02139 | 0.02139 | 0.0 | 77.54 Neigh | 0.0030332 | 0.0030332 | 0.0030332 | 0.0 | 11.00 Comm | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002221 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 31069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31069 -410.32961 -410.32961 124.27266 45.668569 38.634211 288.51519 -410.32961 0 31070 -410.32961 -410.32961 124.27266 45.668569 38.634211 288.51519 -410.32961 0 Loop time of 0.0159931 on 1 procs for 1 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.329606545 -410.329606545 -410.329606545 Force two-norm initial, final = 0.335402 0.335402 Force max component initial, final = 0.24742 0.24742 Final line search alpha, max atom move = 7.70894e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013417 | 0.013417 | 0.013417 | 0.0 | 83.89 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.83 Comm | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001283 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 31070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31070 -410.35916 -410.35916 -75.911087 26.841144 -55.509838 -199.06457 -410.35916 0 31079 -410.36458 -410.36458 62.237344 44.629948 105.76471 36.317371 -410.36458 0 Loop time of 0.02525 on 1 procs for 9 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.359159485 -410.364575919 -410.364575919 Force two-norm initial, final = 0.398847 0.156327 Force max component initial, final = 0.170711 0.0906917 Final line search alpha, max atom move = 4.20622e-07 3.8147e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020244 | 0.020244 | 0.020244 | 0.0 | 80.17 Neigh | 0.002264 | 0.002264 | 0.002264 | 0.0 | 8.97 Comm | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001911 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31079 -410.39961 -410.39961 -148.35769 42.740934 -16.686881 -471.12714 -410.39961 0 31089 -410.40291 -410.40291 3.3266245 -20.467147 -19.805788 50.252809 -410.40291 0 Loop time of 0.0391889 on 1 procs for 10 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.399613384 -410.402914758 -410.402914758 Force two-norm initial, final = 0.468581 0.101136 Force max component initial, final = 0.403963 0.0430936 Final line search alpha, max atom move = 9.53674e-07 4.10973e-08 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028432 | 0.028432 | 0.028432 | 0.0 | 72.55 Neigh | 0.0061324 | 0.0061324 | 0.0061324 | 0.0 | 15.65 Comm | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.003188 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31089 -410.44088 -410.44088 -189.47062 22.254004 -166.72696 -423.93891 -410.44088 0 31099 -410.44276 -410.44276 76.169785 104.68458 72.32334 51.501436 -410.44276 0 Loop time of 0.028481 on 1 procs for 10 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440883178 -410.442763291 -410.442763291 Force two-norm initial, final = 0.421024 0.138484 Force max component initial, final = 0.363454 0.0897274 Final line search alpha, max atom move = 4.15962e-07 3.73232e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020732 | 0.020732 | 0.020732 | 0.0 | 72.79 Neigh | 0.0046687 | 0.0046687 | 0.0046687 | 0.0 | 16.39 Comm | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002085 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 31099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31099 -410.47793 -410.47793 -63.588061 223.81737 -90.390932 -324.19062 -410.47793 0 31100 -410.47803 -410.47803 110.2725 143.69344 72.825001 114.29907 -410.47803 0 31102 -410.47803 -410.47803 73.285436 92.916865 39.659576 87.279867 -410.47803 0 Loop time of 0.0240462 on 1 procs for 3 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 = -410.477928648 -410.478032813 -410.478032813 Force two-norm initial, final = 0.367955 0.167899 Force max component initial, final = 0.277882 0.0796232 Final line search alpha, max atom move = 2.39547e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019554 | 0.019554 | 0.019554 | 0.0 | 81.32 Neigh | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 7.25 Comm | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 3.15 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001957 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 31102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31102 -410.50295 -410.50295 9.5946761 277.70441 -119.15985 -129.76053 -410.50295 0 31111 -410.50498 -410.50498 127.98617 197.8713 114.92017 71.167042 -410.50498 0 Loop time of 0.0279 on 1 procs for 9 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502949611 -410.504980304 -410.504980304 Force two-norm initial, final = 0.331093 0.223012 Force max component initial, final = 0.238013 0.169554 Final line search alpha, max atom move = 1.22574e-07 2.07829e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021938 | 0.021938 | 0.021938 | 0.0 | 78.63 Neigh | 0.0030107 | 0.0030107 | 0.0030107 | 0.0 | 10.79 Comm | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.12 Other | | 0.002018 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 31111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31111 -410.5145 -410.5145 159.45188 452.57637 -25.905693 51.684952 -410.5145 0 31112 -410.5145 -410.5145 159.45188 452.57637 -25.905693 51.684952 -410.5145 0 Loop time of 0.018456 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.514502008 -410.514502008 -410.514502008 Force two-norm initial, final = 0.400967 0.400967 Force max component initial, final = 0.387857 0.387857 Final line search alpha, max atom move = 4.91765e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016299 | 0.016299 | 0.016299 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.00164 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31112 -410.50365 -410.50365 294.21223 742.76288 -123.22541 263.09921 -410.50365 0 31113 -410.50365 -410.50365 294.21223 742.76288 -123.22541 263.09921 -410.50365 0 Loop time of 0.01703 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.503646969 -410.503646969 -410.503646969 Force two-norm initial, final = 0.693347 0.693347 Force max component initial, final = 0.636547 0.636547 Final line search alpha, max atom move = 1.4982e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015126 | 0.015126 | 0.015126 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001425 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31113 -410.47027 -410.47027 522.51025 1028.0487 -174.80258 714.28468 -410.47027 0 31115 -410.47033 -410.47033 395.51931 868.74422 -252.02538 569.83911 -410.47033 0 Loop time of 0.021688 on 1 procs for 2 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470273822 -410.4703305 -410.4703305 Force two-norm initial, final = 1.10785 0.945131 Force max component initial, final = 0.881037 0.744536 Final line search alpha, max atom move = 1.2809e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019071 | 0.019071 | 0.019071 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001989 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31115 -410.41412 -410.41412 679.12891 1076.0506 -273.7031 1235.0392 -410.41412 0 31125 -410.42102 -410.42102 30.446779 -57.104696 29.411434 119.0336 -410.42102 0 Loop time of 0.0316699 on 1 procs for 10 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.414115514 -410.421020673 -410.421020673 Force two-norm initial, final = 1.48615 0.148677 Force max component initial, final = 1.05852 0.102026 Final line search alpha, max atom move = 3.77308e-07 3.84953e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023422 | 0.023422 | 0.023422 | 0.0 | 73.96 Neigh | 0.0046024 | 0.0046024 | 0.0046024 | 0.0 | 14.53 Comm | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002523 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31125 -410.35073 -410.35073 314.23899 5.9183351 26.519948 910.27869 -410.35073 0 31138 -410.35541 -410.35541 237.38136 293.08518 298.02047 121.03843 -410.35541 0 Loop time of 0.0301661 on 1 procs for 13 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.350733001 -410.355410197 -410.355410197 Force two-norm initial, final = 0.830694 0.377506 Force max component initial, final = 0.780543 0.255597 Final line search alpha, max atom move = 7.9473e-08 2.03131e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021262 | 0.021262 | 0.021262 | 0.0 | 70.48 Neigh | 0.0056715 | 0.0056715 | 0.0056715 | 0.0 | 18.80 Comm | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002104 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 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 : 31138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31138 -410.27392 -410.27392 502.95767 199.52438 303.66723 1005.6814 -410.27392 0 31150 -410.27888 -410.27888 138.61789 201.63003 206.8197 7.4039427 -410.27888 0 Loop time of 0.035624 on 1 procs for 12 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.273917205 -410.278881566 -410.278881566 Force two-norm initial, final = 0.963615 0.259719 Force max component initial, final = 0.86241 0.177408 Final line search alpha, max atom move = 1.49257e-07 2.64794e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024623 | 0.024623 | 0.024623 | 0.0 | 69.12 Neigh | 0.006829 | 0.006829 | 0.006829 | 0.0 | 19.17 Comm | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002765 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31150 -410.1908 -410.1908 384.0853 -8.4204301 216.33199 944.34434 -410.1908 0 31175 -410.19849 -410.19849 53.183116 60.339481 66.162382 33.047484 -410.19849 0 Loop time of 0.0571091 on 1 procs for 25 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.190800436 -410.1984905 -410.1984905 Force two-norm initial, final = 0.887196 0.115034 Force max component initial, final = 0.810053 0.0567661 Final line search alpha, max atom move = 7.88368e-07 4.47526e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035476 | 0.035476 | 0.035476 | 0.0 | 62.12 Neigh | 0.015358 | 0.015358 | 0.015358 | 0.0 | 26.89 Comm | 0.0022926 | 0.0022926 | 0.0022926 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.003941 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 30 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 : 31175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31175 -410.11089 -410.11089 305.59225 -162.74958 82.800038 996.72627 -410.11089 0 31200 -410.11914 -410.11914 -53.837649 -117.8301 -17.782365 -25.900478 -410.11914 0 31203 -410.11917 -410.11917 86.762619 112.69034 97.454898 50.14262 -410.11917 0 Loop time of 0.0464611 on 1 procs for 28 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.110888725 -410.119172711 -410.119172711 Force two-norm initial, final = 0.926322 0.147904 Force max component initial, final = 0.855238 0.0967441 Final line search alpha, max atom move = 5.17368e-07 5.00523e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033946 | 0.033946 | 0.033946 | 0.0 | 73.06 Neigh | 0.0072744 | 0.0072744 | 0.0072744 | 0.0 | 15.66 Comm | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 3.63 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.0035 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 31203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31203 -410.03972 -410.03972 370.61131 -19.538133 122.32292 1009.0491 -410.03972 0 31260 -410.04722 -410.04722 113.428 66.341869 226.99068 46.95145 -410.04722 0 Loop time of 0.110147 on 1 procs for 57 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.039721835 -410.047216097 -410.047216097 Force two-norm initial, final = 0.914931 0.215601 Force max component initial, final = 0.866022 0.194895 Final line search alpha, max atom move = 1.95731e-07 3.8147e-08 Iterations, force evaluations = 57 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08818 | 0.08818 | 0.08818 | 0.0 | 80.06 Neigh | 0.0089614 | 0.0089614 | 0.0089614 | 0.0 | 8.14 Comm | 0.0036442 | 0.0036442 | 0.0036442 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.09 Other | | 0.009265 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 31260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31260 -409.9816 -409.9816 412.79616 28.901249 260.70987 948.77737 -409.9816 0 31300 -409.98936 -409.98936 333.95286 -25.77936 561.80873 465.82922 -409.98936 0 31317 -409.99103 -409.99103 62.492342 72.62055 107.12011 7.7363609 -409.99103 0 Loop time of 0.100365 on 1 procs for 57 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.981604095 -409.99102869 -409.99102869 Force two-norm initial, final = 0.877796 0.155655 Force max component initial, final = 0.814533 0.0919932 Final line search alpha, max atom move = 4.14671e-07 3.8147e-08 Iterations, force evaluations = 57 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068272 | 0.068272 | 0.068272 | 0.0 | 68.02 Neigh | 0.020786 | 0.020786 | 0.020786 | 0.0 | 20.71 Comm | 0.0037694 | 0.0037694 | 0.0037694 | 0.0 | 3.76 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.08 Other | | 0.007433 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 31317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31317 -409.94264 -409.94264 327.62944 57.889735 147.98924 777.00934 -409.94264 0 31324 -409.94417 -409.94417 145.62611 138.1677 127.51039 171.20023 -409.94417 0 Loop time of 0.0237031 on 1 procs for 7 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.94263609 -409.944166224 -409.944166224 Force two-norm initial, final = 0.703142 0.237176 Force max component initial, final = 0.667312 0.147012 Final line search alpha, max atom move = 2.19818e-07 3.23158e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016716 | 0.016716 | 0.016716 | 0.0 | 70.52 Neigh | 0.0045292 | 0.0045292 | 0.0045292 | 0.0 | 19.11 Comm | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001585 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 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 : 31324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31324 -409.90796 -409.90796 357.05016 100.955 168.19976 801.99573 -409.90796 0 31333 -409.91016 -409.91016 57.027045 35.153821 28.218584 107.70873 -409.91016 0 Loop time of 0.029876 on 1 procs for 9 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.907958679 -409.910164445 -409.910164445 Force two-norm initial, final = 0.732333 0.172247 Force max component initial, final = 0.688897 0.0925184 Final line search alpha, max atom move = 4.12318e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020583 | 0.020583 | 0.020583 | 0.0 | 68.90 Neigh | 0.0060365 | 0.0060365 | 0.0060365 | 0.0 | 20.21 Comm | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002091 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31333 -409.88673 -409.88673 204.09172 -15.036828 64.352859 562.95913 -409.88673 0 31334 -409.88673 -409.88673 204.09172 -15.036828 64.352859 562.95913 -409.88673 0 Loop time of 0.020391 on 1 procs for 1 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.886727696 -409.886727696 -409.886727696 Force two-norm initial, final = 0.507706 0.507706 Force max component initial, final = 0.483715 0.483715 Final line search alpha, max atom move = 3.94312e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016832 | 0.016832 | 0.016832 | 0.0 | 82.55 Neigh | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 5.66 Comm | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.07 Other | | 0.001755 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 31334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31334 -409.87232 -409.87232 299.87414 -55.416443 88.79573 866.24314 -409.87232 0 31400 -409.88171 -409.88171 382.5314 318.05705 154.04048 675.49666 -409.88171 0 31410 -409.88276 -409.88276 38.218392 24.848212 28.398842 61.408122 -409.88276 0 Loop time of 0.110263 on 1 procs for 76 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.872320688 -409.882762084 -409.882762084 Force two-norm initial, final = 0.772467 0.0784241 Force max component initial, final = 0.744308 0.0527585 Final line search alpha, max atom move = 9.53456e-07 5.0303e-08 Iterations, force evaluations = 76 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072054 | 0.072054 | 0.072054 | 0.0 | 65.35 Neigh | 0.026297 | 0.026297 | 0.026297 | 0.0 | 23.85 Comm | 0.0042882 | 0.0042882 | 0.0042882 | 0.0 | 3.89 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.08 Other | | 0.007509 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31410 -409.87772 -409.87772 69.928829 -2.0475283 38.238637 173.59538 -409.87772 0 31411 -409.87772 -409.87772 69.928829 -2.0475283 38.238637 173.59538 -409.87772 0 Loop time of 0.0188999 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.877723155 -409.877723155 -409.877723155 Force two-norm initial, final = 0.161944 0.161944 Force max component initial, final = 0.149198 0.149198 Final line search alpha, max atom move = 2.55681e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015649 | 0.015649 | 0.015649 | 0.0 | 82.80 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 5.74 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001541 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 31411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31411 -409.87851 -409.87851 66.216361 9.0028622 32.294107 157.35211 -409.87851 0 31426 -409.87851 -409.87851 65.404548 8.4369079 31.650379 156.12636 -409.87851 0 Loop time of 0.056138 on 1 procs for 15 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 = -409.878507981 -409.878508057 -409.878508057 Force two-norm initial, final = 0.148162 0.147072 Force max component initial, final = 0.135237 0.134184 Final line search alpha, max atom move = 5.68577e-07 7.62939e-08 Iterations, force evaluations = 15 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037746 | 0.037746 | 0.037746 | 0.0 | 67.24 Neigh | 0.012133 | 0.012133 | 0.012133 | 0.0 | 21.61 Comm | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003991 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 31426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31426 -409.88503 -409.88503 26.274426 55.839765 9.9075933 13.07592 -409.88503 0 31427 -409.88503 -409.88503 26.274426 55.839765 9.9075933 13.07592 -409.88503 0 Loop time of 0.014878 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.885028412 -409.885028412 -409.885028412 Force two-norm initial, final = 0.0702187 0.0702187 Force max component initial, final = 0.0479919 0.0479919 Final line search alpha, max atom move = 1.58973e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013204 | 0.013204 | 0.013204 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001244 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31427 -409.89791 -409.89791 -54.899056 126.26169 -27.487194 -263.47166 -409.89791 0 31443 -409.89848 -409.89848 77.137271 133.39696 88.126437 9.8884209 -409.89848 0 Loop time of 0.0396831 on 1 procs for 16 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.897909324 -409.898480932 -409.898480932 Force two-norm initial, final = 0.266444 0.142465 Force max component initial, final = 0.226443 0.11463 Final line search alpha, max atom move = 2.99885e-07 3.43758e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029799 | 0.029799 | 0.029799 | 0.0 | 75.09 Neigh | 0.0052776 | 0.0052776 | 0.0052776 | 0.0 | 13.30 Comm | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.003201 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 31443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31443 -409.9192 -409.9192 -57.424858 202.15517 37.791501 -412.22125 -409.9192 0 31458 -409.9202 -409.9202 38.872034 99.530797 -34.722937 51.808243 -409.9202 0 Loop time of 0.028661 on 1 procs for 15 steps with 116 atoms 111.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.919203415 -409.920201106 -409.920201106 Force two-norm initial, final = 0.413772 0.109643 Force max component initial, final = 0.354244 0.0855155 Final line search alpha, max atom move = 8.92165e-07 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02254 | 0.02254 | 0.02254 | 0.0 | 78.64 Neigh | 0.0030799 | 0.0030799 | 0.0030799 | 0.0 | 10.75 Comm | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002097 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 31458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31458 -409.95016 -409.95016 -155.66837 142.56872 -92.744125 -516.82972 -409.95016 0 31475 -409.95219 -409.95219 65.205885 52.315997 67.809728 75.491931 -409.95219 0 Loop time of 0.037606 on 1 procs for 17 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.950161322 -409.952190956 -409.952190956 Force two-norm initial, final = 0.495491 0.111862 Force max component initial, final = 0.444092 0.0648705 Final line search alpha, max atom move = 5.88048e-07 3.8147e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02556 | 0.02556 | 0.02556 | 0.0 | 67.97 Neigh | 0.0080352 | 0.0080352 | 0.0080352 | 0.0 | 21.37 Comm | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002575 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 19 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 : 31475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31475 -409.99341 -409.99341 -188.59513 58.439248 10.07719 -634.30183 -409.99341 0 31497 -409.99612 -409.99612 20.399014 62.205167 -19.320428 18.312303 -409.99612 0 Loop time of 0.053138 on 1 procs for 22 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.993414626 -409.996120167 -409.996120167 Force two-norm initial, final = 0.572684 0.0811184 Force max component initial, final = 0.544903 0.0534235 Final line search alpha, max atom move = 1.4281e-06 7.62939e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03462 | 0.03462 | 0.03462 | 0.0 | 65.15 Neigh | 0.01249 | 0.01249 | 0.01249 | 0.0 | 23.50 Comm | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003844 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 31 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 : 31497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31497 -410.04803 -410.04803 -271.42455 55.052095 -73.174995 -796.15074 -410.04803 0 31500 -410.04837 -410.04837 146.11904 -165.41179 -6.9323144 610.70123 -410.04837 0 31521 -410.05295 -410.05295 38.829582 -3.2974204 36.656874 83.129294 -410.05295 0 Loop time of 0.049422 on 1 procs for 24 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.048030904 -410.052954597 -410.052954597 Force two-norm initial, final = 0.71955 0.0962658 Force max component initial, final = 0.683786 0.0714065 Final line search alpha, max atom move = 1.06845e-06 7.62939e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033782 | 0.033782 | 0.033782 | 0.0 | 68.35 Neigh | 0.010079 | 0.010079 | 0.010079 | 0.0 | 20.39 Comm | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 3.96 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003551 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 31521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31521 -410.11527 -410.11527 -254.39645 47.887495 -10.133227 -800.94361 -410.11527 0 31530 -410.11824 -410.11824 89.820994 98.02069 91.505387 79.936905 -410.11824 0 Loop time of 0.034919 on 1 procs for 9 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.115267879 -410.118242732 -410.118242732 Force two-norm initial, final = 0.723774 0.175759 Force max component initial, final = 0.687679 0.0841238 Final line search alpha, max atom move = 3.02347e-07 2.54346e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024415 | 0.024415 | 0.024415 | 0.0 | 69.92 Neigh | 0.0065603 | 0.0065603 | 0.0065603 | 0.0 | 18.79 Comm | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002648 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 13 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 : 31530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31530 -410.18396 -410.18396 -181.73477 216.70383 48.160135 -810.06828 -410.18396 0 31586 -410.19801 -410.19801 114.69987 131.5155 84.511298 128.07282 -410.19801 0 Loop time of 0.09233 on 1 procs for 56 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.183958702 -410.198006988 -410.198006988 Force two-norm initial, final = 0.763865 0.185251 Force max component initial, final = 0.695291 0.112811 Final line search alpha, max atom move = 2.49193e-07 2.81118e-08 Iterations, force evaluations = 56 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061788 | 0.061788 | 0.061788 | 0.0 | 66.92 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 21.55 Comm | 0.0035264 | 0.0035264 | 0.0035264 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.08 Other | | 0.007048 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 31586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31586 -410.26829 -410.26829 -161.6261 265.9737 51.89479 -802.7468 -410.26829 0 31600 -410.27248 -410.27248 -62.343917 26.45846 -134.47185 -79.018364 -410.27248 0 31603 -410.27249 -410.27249 26.613705 16.172751 31.533322 32.135043 -410.27249 0 Loop time of 0.03652 on 1 procs for 17 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.268291178 -410.272491076 -410.272491076 Force two-norm initial, final = 0.765541 0.0987858 Force max component initial, final = 0.688757 0.0275801 Final line search alpha, max atom move = 6.91567e-07 1.90735e-08 Iterations, force evaluations = 17 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027943 | 0.027943 | 0.027943 | 0.0 | 76.51 Neigh | 0.0044029 | 0.0044029 | 0.0044029 | 0.0 | 12.06 Comm | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 3.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.11 Other | | 0.002873 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 31603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31603 -410.33582 -410.33582 -274.95177 41.707113 2.0670961 -868.62953 -410.33582 0 31621 -410.34277 -410.34277 146.22552 110.90473 11.142805 316.62901 -410.34277 0 Loop time of 0.0362928 on 1 procs for 18 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 = -410.335818378 -410.342773334 -410.342773334 Force two-norm initial, final = 0.806027 0.298275 Force max component initial, final = 0.745133 0.271686 Final line search alpha, max atom move = 1.2391e-07 3.36647e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025961 | 0.025961 | 0.025961 | 0.0 | 71.53 Neigh | 0.0063369 | 0.0063369 | 0.0063369 | 0.0 | 17.46 Comm | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002632 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31621 -410.39841 -410.39841 -189.84406 -14.974028 -7.8901273 -546.66804 -410.39841 0 31624 -410.39855 -410.39855 92.011302 100.58968 101.99356 73.450664 -410.39855 0 Loop time of 0.023442 on 1 procs for 3 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.398412004 -410.398547303 -410.398547303 Force two-norm initial, final = 0.525809 0.274133 Force max component initial, final = 0.468766 0.0874369 Final line search alpha, max atom move = 1.0907e-07 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019835 | 0.019835 | 0.019835 | 0.0 | 84.61 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 3.09 Comm | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.002148 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 31624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31624 -410.43621 -410.43621 -232.31675 -154.68167 93.710051 -635.97863 -410.43621 0 31643 -410.45126 -410.45126 32.585677 94.000885 -18.346724 22.102869 -410.45126 0 Loop time of 0.0347221 on 1 procs for 19 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43621489 -410.451264695 -410.451264695 Force two-norm initial, final = 0.700657 0.170468 Force max component initial, final = 0.545235 0.0805644 Final line search alpha, max atom move = 2.36748e-07 1.90735e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027471 | 0.027471 | 0.027471 | 0.0 | 79.12 Neigh | 0.0031967 | 0.0031967 | 0.0031967 | 0.0 | 9.21 Comm | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002807 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 31643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31643 -410.47856 -410.47856 -259.4526 -239.95925 27.584688 -565.98324 -410.47856 0 31651 -410.48249 -410.48249 -137.70108 -226.71804 -189.69395 3.3087482 -410.48249 0 Loop time of 0.027765 on 1 procs for 8 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.47856205 -410.482492148 -410.482492148 Force two-norm initial, final = 0.558241 0.297396 Force max component initial, final = 0.485084 0.194279 Final line search alpha, max atom move = 1.55283e-07 3.01682e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021075 | 0.021075 | 0.021075 | 0.0 | 75.90 Neigh | 0.0033958 | 0.0033958 | 0.0033958 | 0.0 | 12.23 Comm | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.002295 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 31651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31651 -410.49097 -410.49097 -334.25489 -564.36409 -83.945808 -354.45479 -410.49097 0 31700 -410.50918 -410.50918 39.509228 52.783392 243.65749 -177.91319 -410.50918 0 31701 -410.50918 -410.50918 39.509228 52.783392 243.65749 -177.91319 -410.50918 0 Loop time of 0.0741358 on 1 procs for 50 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.490969792 -410.509178778 -410.509178778 Force two-norm initial, final = 0.600419 0.285519 Force max component initial, final = 0.48364 0.208723 Final line search alpha, max atom move = 9.13816e-08 1.90735e-08 Iterations, force evaluations = 50 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054096 | 0.054096 | 0.054096 | 0.0 | 72.97 Neigh | 0.011511 | 0.011511 | 0.011511 | 0.0 | 15.53 Comm | 0.0026436 | 0.0026436 | 0.0026436 | 0.0 | 3.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.09 Other | | 0.005804 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 31701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31701 -410.49919 -410.49919 -50.055329 -277.45214 419.94591 -292.65975 -410.49919 0 31703 -410.49928 -410.49928 116.55938 73.03758 110.71795 165.92261 -410.49928 0 Loop time of 0.0173309 on 1 procs for 2 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.49918935 -410.499278233 -410.499278233 Force two-norm initial, final = 0.511244 0.213489 Force max component initial, final = 0.35973 0.142147 Final line search alpha, max atom move = 2.34266e-07 3.33004e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015199 | 0.015199 | 0.015199 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.00161 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 31703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31703 -410.47059 -410.47059 145.13126 -205.55219 310.9822 329.96375 -410.47059 0 31715 -410.47195 -410.47195 83.072249 119.48418 -47.543634 177.2762 -410.47195 0 Loop time of 0.0310979 on 1 procs for 12 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470594929 -410.471949413 -410.471949413 Force two-norm initial, final = 0.437511 0.228872 Force max component initial, final = 0.282616 0.151834 Final line search alpha, max atom move = 2.28779e-07 3.47364e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022667 | 0.022667 | 0.022667 | 0.0 | 72.89 Neigh | 0.0049634 | 0.0049634 | 0.0049634 | 0.0 | 15.96 Comm | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.11 Other | | 0.002302 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 31715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31715 -410.43063 -410.43063 221.21198 -77.031359 154.82712 585.84019 -410.43063 0 31726 -410.4322 -410.4322 71.578831 134.52298 161.84947 -81.635954 -410.4322 0 Loop time of 0.036927 on 1 procs for 11 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.430626389 -410.432195553 -410.432195553 Force two-norm initial, final = 0.554081 0.209418 Force max component initial, final = 0.5018 0.138655 Final line search alpha, max atom move = 1.39246e-07 1.93072e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024734 | 0.024734 | 0.024734 | 0.0 | 66.98 Neigh | 0.0079451 | 0.0079451 | 0.0079451 | 0.0 | 21.52 Comm | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.00274 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 31726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31726 -410.46861 -410.46861 -227.34686 19.246253 24.835796 -726.12264 -410.46861 0 31728 -410.46877 -410.46877 181.027 266.41456 268.76691 7.8995317 -410.46877 0 Loop time of 0.0160711 on 1 procs for 2 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468610929 -410.468765043 -410.468765043 Force two-norm initial, final = 0.646605 0.367823 Force max component initial, final = 0.622035 0.230168 Final line search alpha, max atom move = 8.10663e-08 1.86588e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013525 | 0.013525 | 0.013525 | 0.0 | 84.16 Neigh | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 4.65 Comm | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001293 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 31728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31728 -410.42999 -410.42999 432.83949 214.98073 498.63432 584.90342 -410.42999 0 31730 -410.43 -410.43 165.92486 -10.663017 220.58268 287.85493 -410.43 0 Loop time of 0.0199399 on 1 procs for 2 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.429986464 -410.430000918 -410.430000918 Force two-norm initial, final = 0.6879 0.320328 Force max component initial, final = 0.500907 0.246543 Final line search alpha, max atom move = 7.73636e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016062 | 0.016062 | 0.016062 | 0.0 | 80.55 Neigh | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 7.40 Comm | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001697 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 31730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31730 -410.389 -410.389 496.48553 13.537592 449.73864 1026.1804 -410.389 0 31750 -410.39303 -410.39303 92.455424 57.964349 124.73726 94.664664 -410.39303 0 Loop time of 0.0396421 on 1 procs for 20 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.389002972 -410.393028222 -410.393028222 Force two-norm initial, final = 0.979244 0.174659 Force max component initial, final = 0.878985 0.106875 Final line search alpha, max atom move = 3.44971e-07 3.68689e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028314 | 0.028314 | 0.028314 | 0.0 | 71.42 Neigh | 0.00669 | 0.00669 | 0.00669 | 0.0 | 16.88 Comm | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.003098 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 31750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31750 -410.35733 -410.35733 443.19793 125.21156 330.15987 874.22234 -410.35733 0 31757 -410.35963 -410.35963 53.495074 43.320928 32.04873 85.115564 -410.35963 0 Loop time of 0.027607 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.357329208 -410.359632942 -410.359632942 Force two-norm initial, final = 0.8254 0.162776 Force max component initial, final = 0.749071 0.0729271 Final line search alpha, max atom move = 2.61542e-07 1.90735e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019947 | 0.019947 | 0.019947 | 0.0 | 72.25 Neigh | 0.0045404 | 0.0045404 | 0.0045404 | 0.0 | 16.45 Comm | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.00204 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 12 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 : 31757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31757 -410.33069 -410.33069 388.89254 127.69042 206.92174 832.06545 -410.33069 0 31775 -410.33651 -410.33651 56.395252 98.078407 78.230395 -7.1230466 -410.33651 0 Loop time of 0.0366421 on 1 procs for 18 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.330687965 -410.336507605 -410.336507605 Force two-norm initial, final = 0.758001 0.126038 Force max component initial, final = 0.713182 0.0840939 Final line search alpha, max atom move = 4.49201e-07 3.7775e-08 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023354 | 0.023354 | 0.023354 | 0.0 | 63.73 Neigh | 0.0093644 | 0.0093644 | 0.0093644 | 0.0 | 25.56 Comm | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.002436 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 24 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 : 31775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31775 -410.31582 -410.31582 339.9515 184.12699 214.10633 621.62118 -410.31582 0 31783 -410.31725 -410.31725 45.432661 6.7791579 10.35959 119.15923 -410.31725 0 Loop time of 0.0263011 on 1 procs for 8 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.315823216 -410.31724921 -410.31724921 Force two-norm initial, final = 0.611948 0.151047 Force max component initial, final = 0.532949 0.102166 Final line search alpha, max atom move = 3.73384e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019196 | 0.019196 | 0.019196 | 0.0 | 72.99 Neigh | 0.004087 | 0.004087 | 0.004087 | 0.0 | 15.54 Comm | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.002012 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 31783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31783 -410.30558 -410.30558 253.18528 79.449292 98.360842 581.74571 -410.30558 0 31800 -410.30787 -410.30787 71.841774 -7.6673101 95.601092 127.59154 -410.30787 0 31802 -410.30787 -410.30787 53.924318 -7.3591024 75.102839 94.029218 -410.30787 0 Loop time of 0.052027 on 1 procs for 19 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 = -410.305577084 -410.307869809 -410.307869809 Force two-norm initial, final = 0.523526 0.13413 Force max component initial, final = 0.498886 0.0806294 Final line search alpha, max atom move = 4.73115e-07 3.8147e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036138 | 0.036138 | 0.036138 | 0.0 | 69.46 Neigh | 0.0096297 | 0.0096297 | 0.0096297 | 0.0 | 18.51 Comm | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 3.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.004281 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31802 -410.30576 -410.30576 163.8602 37.97199 112.59797 341.01063 -410.30576 0 31803 -410.30576 -410.30576 163.8602 37.97199 112.59797 341.01063 -410.30576 0 Loop time of 0.0198321 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.305763127 -410.305763127 -410.305763127 Force two-norm initial, final = 0.32773 0.32773 Force max component initial, final = 0.292485 0.292485 Final line search alpha, max atom move = 6.52119e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016358 | 0.016358 | 0.016358 | 0.0 | 82.48 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 5.76 Comm | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.00172 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 31803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31803 -410.31298 -410.31298 171.99546 49.396911 98.002696 368.58678 -410.31298 0 31804 -410.31298 -410.31298 171.99546 49.396911 98.002696 368.58678 -410.31298 0 Loop time of 0.017225 on 1 procs for 1 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.312984307 -410.312984307 -410.312984307 Force two-norm initial, final = 0.342802 0.342802 Force max component initial, final = 0.316137 0.316137 Final line search alpha, max atom move = 6.0333e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014361 | 0.014361 | 0.014361 | 0.0 | 83.38 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.34 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001539 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31804 -410.32835 -410.32835 83.521558 25.476801 36.313529 188.77434 -410.32835 0 31808 -410.32836 -410.32836 71.930211 16.830122 27.124542 171.83597 -410.32836 0 Loop time of 0.022336 on 1 procs for 4 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.328354136 -410.328355405 -410.328355405 Force two-norm initial, final = 0.182671 0.167846 Force max component initial, final = 0.161912 0.147384 Final line search alpha, max atom move = 2.58827e-07 3.8147e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016816 | 0.016816 | 0.016816 | 0.0 | 75.29 Neigh | 0.0030422 | 0.0030422 | 0.0030422 | 0.0 | 13.62 Comm | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001678 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 31808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31808 -410.3493 -410.3493 -93.665569 -35.088998 -71.270649 -174.63706 -410.3493 0 31815 -410.35033 -410.35033 48.276499 64.750729 122.89956 -42.82079 -410.35033 0 Loop time of 0.0249021 on 1 procs for 7 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.349303229 -410.350329033 -410.350329033 Force two-norm initial, final = 0.2216 0.135945 Force max component initial, final = 0.149787 0.105406 Final line search alpha, max atom move = 3.68527e-07 3.88449e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018712 | 0.018712 | 0.018712 | 0.0 | 75.14 Neigh | 0.00349 | 0.00349 | 0.00349 | 0.0 | 14.01 Comm | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001871 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31815 -410.37591 -410.37591 -162.42542 9.8480147 -4.7482589 -492.376 -410.37591 0 31817 -410.37601 -410.37601 124.67836 184.33292 178.13221 11.569963 -410.37601 0 Loop time of 0.0231819 on 1 procs for 2 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.375913665 -410.376012876 -410.376012876 Force two-norm initial, final = 0.444974 0.260322 Force max component initial, final = 0.422263 0.15805 Final line search alpha, max atom move = 1.19017e-07 1.88107e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019525 | 0.019525 | 0.019525 | 0.0 | 84.22 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 3.33 Comm | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.00215 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31817 -410.40347 -410.40347 -99.359483 139.42329 35.120206 -472.62195 -410.40347 0 31819 -410.40365 -410.40365 191.44491 179.71145 165.8395 228.78378 -410.40365 0 Loop time of 0.021328 on 1 procs for 2 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.403465381 -410.403653752 -410.403653752 Force two-norm initial, final = 0.505914 0.39686 Force max component initial, final = 0.405236 0.196188 Final line search alpha, max atom move = 4.36002e-08 8.55386e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017992 | 0.017992 | 0.017992 | 0.0 | 84.36 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 3.57 Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001918 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 31819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31819 -410.43221 -410.43221 -27.317902 150.97338 8.9762529 -241.90334 -410.43221 0 31832 -410.44138 -410.44138 98.494552 72.686172 71.575724 151.22176 -410.44138 0 Loop time of 0.0340629 on 1 procs for 13 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.432207421 -410.441375846 -410.441375846 Force two-norm initial, final = 0.475478 0.177251 Force max component initial, final = 0.207369 0.129636 Final line search alpha, max atom move = 2.94263e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025594 | 0.025594 | 0.025594 | 0.0 | 75.14 Neigh | 0.0045748 | 0.0045748 | 0.0045748 | 0.0 | 13.43 Comm | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002726 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31832 -410.47454 -410.47454 -102.2905 98.726479 -115.00322 -290.59477 -410.47454 0 31844 -410.47635 -410.47635 62.990396 121.00357 14.887131 53.080486 -410.47635 0 Loop time of 0.0332949 on 1 procs for 12 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.474541923 -410.476352002 -410.476352002 Force two-norm initial, final = 0.327802 0.129341 Force max component initial, final = 0.249076 0.103699 Final line search alpha, max atom move = 6.28249e-07 6.51489e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024753 | 0.024753 | 0.024753 | 0.0 | 74.34 Neigh | 0.0047872 | 0.0047872 | 0.0047872 | 0.0 | 14.38 Comm | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.002582 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 31844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31844 -410.50616 -410.50616 -69.809368 243.2247 -179.39609 -273.25671 -410.50616 0 31847 -410.50629 -410.50629 81.790281 105.89896 42.647682 96.824197 -410.50629 0 Loop time of 0.0203791 on 1 procs for 3 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506159831 -410.50629041 -410.50629041 Force two-norm initial, final = 0.368293 0.172629 Force max component initial, final = 0.234187 0.0907306 Final line search alpha, max atom move = 2.10221e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016237 | 0.016237 | 0.016237 | 0.0 | 79.67 Neigh | 0.001847 | 0.001847 | 0.001847 | 0.0 | 9.06 Comm | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.00161 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 31847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31847 -410.52522 -410.52522 46.328704 323.35436 -135.61995 -48.748293 -410.52522 0 31854 -410.52618 -410.52618 92.144949 107.31028 -9.4263799 178.55095 -410.52618 0 Loop time of 0.0274961 on 1 procs for 7 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.525224392 -410.526175894 -410.526175894 Force two-norm initial, final = 0.33838 0.187947 Force max component initial, final = 0.277091 0.153018 Final line search alpha, max atom move = 2.49297e-07 3.8147e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022115 | 0.022115 | 0.022115 | 0.0 | 80.43 Neigh | 0.002167 | 0.002167 | 0.002167 | 0.0 | 7.88 Comm | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002309 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 31854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31854 -410.52845 -410.52845 173.29016 418.89291 -156.2932 257.27077 -410.52845 0 31855 -410.52845 -410.52845 173.29016 418.89291 -156.2932 257.27077 -410.52845 0 Loop time of 0.0161271 on 1 procs for 1 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 = -410.52845278 -410.52845278 -410.52845278 Force two-norm initial, final = 0.445818 0.445818 Force max component initial, final = 0.358947 0.358947 Final line search alpha, max atom move = 5.31373e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014373 | 0.014373 | 0.014373 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001285 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31855 -410.50932 -410.50932 369.14417 776.07685 -253.70038 585.05605 -410.50932 0 31856 -410.50932 -410.50932 369.14417 776.07685 -253.70038 585.05605 -410.50932 0 Loop time of 0.018167 on 1 procs for 1 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.509319126 -410.509319126 -410.509319126 Force two-norm initial, final = 0.870157 0.870157 Force max component initial, final = 0.665017 0.665017 Final line search alpha, max atom move = 1.43406e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016099 | 0.016099 | 0.016099 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001556 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31856 -410.46646 -410.46646 651.37082 1107.7433 -307.51425 1153.8834 -410.46646 0 31873 -410.47012 -410.47012 45.539 9.1366896 65.63863 61.841679 -410.47012 0 Loop time of 0.0421169 on 1 procs for 17 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.466458902 -410.470119155 -410.470119155 Force two-norm initial, final = 1.42653 0.0836742 Force max component initial, final = 0.988757 0.0563027 Final line search alpha, max atom move = 9.95561e-07 5.60528e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030671 | 0.030671 | 0.030671 | 0.0 | 72.82 Neigh | 0.0067811 | 0.0067811 | 0.0067811 | 0.0 | 16.10 Comm | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.10 Other | | 0.003156 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 15 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 : 31873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31873 -410.4088 -410.4088 363.51205 230.78342 46.775244 812.97747 -410.4088 0 31884 -410.41147 -410.41147 82.466783 44.40435 52.494927 150.50107 -410.41147 0 Loop time of 0.0307379 on 1 procs for 11 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.408796133 -410.411470341 -410.411470341 Force two-norm initial, final = 0.766908 0.177433 Force max component initial, final = 0.696934 0.129009 Final line search alpha, max atom move = 2.95691e-07 3.8147e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021729 | 0.021729 | 0.021729 | 0.0 | 70.69 Neigh | 0.0055578 | 0.0055578 | 0.0055578 | 0.0 | 18.08 Comm | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002275 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 31884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31884 -410.33503 -410.33503 396.46384 106.20407 52.292496 1030.895 -410.33503 0 31892 -410.33866 -410.33866 495.14543 316.33151 312.58278 856.52199 -410.33866 0 Loop time of 0.032187 on 1 procs for 8 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.335030552 -410.338659197 -410.338659197 Force two-norm initial, final = 0.923972 0.836366 Force max component initial, final = 0.88393 0.734295 Final line search alpha, max atom move = 1.29876e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022554 | 0.022554 | 0.022554 | 0.0 | 70.07 Neigh | 0.0058649 | 0.0058649 | 0.0058649 | 0.0 | 18.22 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002534 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 31892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31892 -410.25116 -410.25116 785.27154 212.72524 322.10014 1820.9892 -410.25116 0 31900 -410.25628 -410.25628 85.36611 75.685162 62.781775 117.63139 -410.25628 0 31901 -410.25628 -410.25628 85.36611 75.685162 62.781775 117.63139 -410.25628 0 Loop time of 0.0278568 on 1 procs for 9 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 = -410.251156806 -410.256277851 -410.256277851 Force two-norm initial, final = 1.61996 0.215105 Force max component initial, final = 1.56132 0.100834 Final line search alpha, max atom move = 1.95324e-07 1.96953e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020182 | 0.020182 | 0.020182 | 0.0 | 72.45 Neigh | 0.0045652 | 0.0045652 | 0.0045652 | 0.0 | 16.39 Comm | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 3.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002044 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 11 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 : 31901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31901 -410.16454 -410.16454 357.48029 -136.18474 86.69653 1121.9291 -410.16454 0 31924 -410.17388 -410.17388 66.283299 3.3616585 116.69829 78.78995 -410.17388 0 Loop time of 0.0404561 on 1 procs for 23 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.164543639 -410.173876206 -410.173876206 Force two-norm initial, final = 1.00915 0.149696 Force max component initial, final = 0.962475 0.100142 Final line search alpha, max atom move = 3.80927e-07 3.8147e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029668 | 0.029668 | 0.029668 | 0.0 | 73.33 Neigh | 0.0063558 | 0.0063558 | 0.0063558 | 0.0 | 15.71 Comm | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003005 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31924 -410.08396 -410.08396 352.25881 -211.18651 155.52884 1112.4341 -410.08396 0 31962 -410.09628 -410.09628 35.160253 34.654236 35.686191 35.140332 -410.09628 0 Loop time of 0.067802 on 1 procs for 38 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.083957079 -410.096277718 -410.096277718 Force two-norm initial, final = 1.02512 0.0727485 Force max component initial, final = 0.954585 0.0306293 Final line search alpha, max atom move = 1.50005e-06 4.59456e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0422 | 0.0422 | 0.0422 | 0.0 | 62.24 Neigh | 0.018406 | 0.018406 | 0.018406 | 0.0 | 27.15 Comm | 0.002738 | 0.002738 | 0.002738 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.004411 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 31962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31962 -410.01829 -410.01829 355.43288 -72.122543 85.234736 1053.1864 -410.01829 0 32000 -410.02634 -410.02634 98.189447 37.72003 169.41098 87.437337 -410.02634 0 32001 -410.02634 -410.02634 98.189447 37.72003 169.41098 87.437337 -410.02634 0 Loop time of 0.0678449 on 1 procs for 39 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 = -410.018289715 -410.02633917 -410.02633917 Force two-norm initial, final = 0.950128 0.173268 Force max component initial, final = 0.904035 0.145473 Final line search alpha, max atom move = 2.02295e-07 2.94285e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043072 | 0.043072 | 0.043072 | 0.0 | 63.49 Neigh | 0.017664 | 0.017664 | 0.017664 | 0.0 | 26.04 Comm | 0.0026133 | 0.0026133 | 0.0026133 | 0.0 | 3.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.07 Other | | 0.004417 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 32001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32001 -409.96367 -409.96367 421.17478 20.200194 219.66118 1023.663 -409.96367 0 32033 -409.96838 -409.96838 -62.827823 -25.445863 -140.51097 -22.526631 -409.96838 0 Loop time of 0.0708399 on 1 procs for 32 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.963672654 -409.968384138 -409.968384138 Force two-norm initial, final = 0.929194 0.134941 Force max component initial, final = 0.878945 0.120685 Final line search alpha, max atom move = 6.98872e-07 8.43435e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041862 | 0.041862 | 0.041862 | 0.0 | 59.09 Neigh | 0.021249 | 0.021249 | 0.021249 | 0.0 | 30.00 Comm | 0.0029335 | 0.0029335 | 0.0029335 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.06 Other | | 0.00475 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 42 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 : 32033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32033 -409.92046 -409.92046 211.37891 -40.619961 -98.456481 773.21317 -409.92046 0 32065 -409.92474 -409.92474 17.80852 69.571136 7.171839 -23.317416 -409.92474 0 Loop time of 0.05317 on 1 procs for 32 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.92045911 -409.924741498 -409.924741498 Force two-norm initial, final = 0.705528 0.094539 Force max component initial, final = 0.664193 0.0597809 Final line search alpha, max atom move = 1.27623e-06 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036814 | 0.036814 | 0.036814 | 0.0 | 69.24 Neigh | 0.010685 | 0.010685 | 0.010685 | 0.0 | 20.10 Comm | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003671 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 32065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32065 -409.89118 -409.89118 215.42761 19.521402 38.716134 588.0453 -409.89118 0 32083 -409.89476 -409.89476 65.678716 -44.11751 78.162616 162.99104 -409.89476 0 Loop time of 0.0388012 on 1 procs for 18 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.891183524 -409.8947603 -409.8947603 Force two-norm initial, final = 0.528698 0.180172 Force max component initial, final = 0.505248 0.140036 Final line search alpha, max atom move = 2.67193e-07 3.74167e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024912 | 0.024912 | 0.024912 | 0.0 | 64.20 Neigh | 0.0099089 | 0.0099089 | 0.0099089 | 0.0 | 25.54 Comm | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002421 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 26 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 : 32083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32083 -409.8728 -409.8728 190.80926 -117.28189 100.08859 589.62107 -409.8728 0 32100 -409.8752 -409.8752 -87.143193 -67.607076 -177.33981 -16.482689 -409.8752 0 32117 -409.87702 -409.87702 13.129311 36.270962 -9.6052741 12.722245 -409.87702 0 Loop time of 0.052124 on 1 procs for 34 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 = -409.872797324 -409.877023337 -409.877023337 Force two-norm initial, final = 0.543913 0.0761613 Force max component initial, final = 0.50668 0.0311791 Final line search alpha, max atom move = 1.22348e-06 3.8147e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037342 | 0.037342 | 0.037342 | 0.0 | 71.64 Neigh | 0.0091712 | 0.0091712 | 0.0091712 | 0.0 | 17.60 Comm | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 3.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.06 Other | | 0.003706 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 32117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32117 -409.86456 -409.86456 76.142116 -34.491489 0.75083461 262.167 -409.86456 0 32126 -409.86514 -409.86514 43.015569 45.889968 48.832159 34.324581 -409.86514 0 Loop time of 0.0264511 on 1 procs for 9 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.864564954 -409.865141132 -409.865141132 Force two-norm initial, final = 0.252165 0.0860975 Force max component initial, final = 0.225325 0.0419726 Final line search alpha, max atom move = 8.37309e-07 3.5144e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019142 | 0.019142 | 0.019142 | 0.0 | 72.37 Neigh | 0.0045581 | 0.0045581 | 0.0045581 | 0.0 | 17.23 Comm | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Other | | 0.001795 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 32126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32126 -409.85987 -409.85987 65.076784 7.3934072 49.279612 138.55733 -409.85987 0 32127 -409.85987 -409.85987 65.076784 7.3934072 49.279612 138.55733 -409.85987 0 Loop time of 0.015862 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.85986915 -409.85986915 -409.85986915 Force two-norm initial, final = 0.139666 0.139666 Force max component initial, final = 0.119091 0.119091 Final line search alpha, max atom move = 6.40633e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013325 | 0.013325 | 0.013325 | 0.0 | 84.01 Neigh | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 4.70 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001263 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19434 ave 19434 max 19434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19434 Ave neighs/atom = 167.534 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 : 32127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32127 -409.86068 -409.86068 61.903272 20.475031 41.950105 123.28468 -409.86068 0 32128 -409.86068 -409.86068 61.903272 20.475031 41.950105 123.28468 -409.86068 0 Loop time of 0.0169699 on 1 procs for 1 steps with 116 atoms 117.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.860675863 -409.860675863 -409.860675863 Force two-norm initial, final = 0.127322 0.127322 Force max component initial, final = 0.105964 0.105964 Final line search alpha, max atom move = 7.19996e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014146 | 0.014146 | 0.014146 | 0.0 | 83.36 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 4.34 Comm | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.14 Other | | 0.001559 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 32128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32128 -409.86748 -409.86748 33.468516 83.586976 26.995008 -10.176435 -409.86748 0 32129 -409.86748 -409.86748 33.468516 83.586976 26.995008 -10.176435 -409.86748 0 Loop time of 0.0149839 on 1 procs for 1 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.867483914 -409.867483914 -409.867483914 Force two-norm initial, final = 0.094759 0.094759 Force max component initial, final = 0.0718439 0.0718439 Final line search alpha, max atom move = 1.06194e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013186 | 0.013186 | 0.013186 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001339 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32129 -409.88076 -409.88076 -31.778476 175.98514 2.5002194 -273.82079 -409.88076 0 32131 -409.8808 -409.8808 52.904981 70.746205 30.785636 57.183103 -409.8808 0 Loop time of 0.0154059 on 1 procs for 2 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.88075902 -409.880795304 -409.880795304 Force two-norm initial, final = 0.294024 0.121335 Force max component initial, final = 0.235352 0.0607959 Final line search alpha, max atom move = 4.98405e-07 3.0301e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012983 | 0.012983 | 0.012983 | 0.0 | 84.27 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 4.75 Comm | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001213 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 32131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32131 -409.9012 -409.9012 -63.646262 161.68696 -4.4905215 -348.13523 -409.9012 0 32149 -409.90285 -409.90285 48.173867 2.9756859 57.046565 84.499348 -409.90285 0 Loop time of 0.037118 on 1 procs for 18 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.901201726 -409.902852661 -409.902852661 Force two-norm initial, final = 0.372451 0.104025 Force max component initial, final = 0.299206 0.0726291 Final line search alpha, max atom move = 6.9125e-07 5.02049e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028367 | 0.028367 | 0.028367 | 0.0 | 76.42 Neigh | 0.0045669 | 0.0045669 | 0.0045669 | 0.0 | 12.30 Comm | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002881 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 32149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32149 -409.93289 -409.93289 -139.63462 59.075089 10.512012 -488.49096 -409.93289 0 32153 -409.93298 -409.93298 88.720048 137.97531 119.12217 9.0626703 -409.93298 0 Loop time of 0.0228159 on 1 procs for 4 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.932885063 -409.932983864 -409.932983864 Force two-norm initial, final = 0.449647 0.21808 Force max component initial, final = 0.419778 0.118541 Final line search alpha, max atom move = 1.60902e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019444 | 0.019444 | 0.019444 | 0.0 | 85.22 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 3.18 Comm | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001898 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 32153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32153 -409.97071 -409.97071 -160.42403 141.69728 62.855427 -685.82479 -409.97071 0 32183 -409.97791 -409.97791 75.872344 -32.270675 186.09524 73.792464 -409.97791 0 Loop time of 0.06058 on 1 procs for 30 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.970713252 -409.977905948 -409.977905948 Force two-norm initial, final = 0.680773 0.177003 Force max component initial, final = 0.589252 0.159853 Final line search alpha, max atom move = 2.38637e-07 3.8147e-08 Iterations, force evaluations = 30 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045766 | 0.045766 | 0.045766 | 0.0 | 75.55 Neigh | 0.0075593 | 0.0075593 | 0.0075593 | 0.0 | 12.48 Comm | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.11 Other | | 0.005079 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 32183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32183 -410.03029 -410.03029 -237.36355 -44.408465 121.34658 -789.02878 -410.03029 0 32200 -410.03372 -410.03372 -55.345222 -55.223361 -30.349184 -80.46312 -410.03372 0 32203 -410.03375 -410.03375 45.591045 13.103965 21.22369 102.44548 -410.03375 0 Loop time of 0.0429041 on 1 procs for 20 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.030287399 -410.03374821 -410.03374821 Force two-norm initial, final = 0.719168 0.104556 Force max component initial, final = 0.677705 0.0880078 Final line search alpha, max atom move = 6.90772e-07 6.07933e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029083 | 0.029083 | 0.029083 | 0.0 | 67.79 Neigh | 0.0090232 | 0.0090232 | 0.0090232 | 0.0 | 21.03 Comm | 0.001653 | 0.001653 | 0.001653 | 0.0 | 3.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003086 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 32203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32203 -410.09565 -410.09565 -275.1689 52.408612 -46.515287 -831.40003 -410.09565 0 32217 -410.10117 -410.10117 40.579064 10.013495 14.923335 96.800361 -410.10117 0 Loop time of 0.034548 on 1 procs for 14 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.095652693 -410.101170145 -410.101170145 Force two-norm initial, final = 0.763683 0.137715 Force max component initial, final = 0.713887 0.0831318 Final line search alpha, max atom move = 3.36485e-07 2.79726e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025136 | 0.025136 | 0.025136 | 0.0 | 72.76 Neigh | 0.0057254 | 0.0057254 | 0.0057254 | 0.0 | 16.57 Comm | 0.001188 | 0.001188 | 0.001188 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.002473 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32217 -410.17028 -410.17028 -264.89293 130.44043 -50.008418 -875.11079 -410.17028 0 32238 -410.17712 -410.17712 82.006425 113.83191 106.77667 25.410692 -410.17712 0 Loop time of 0.0480831 on 1 procs for 21 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 = -410.170283972 -410.177123745 -410.177123745 Force two-norm initial, final = 0.81172 0.169032 Force max component initial, final = 0.751165 0.0976555 Final line search alpha, max atom move = 3.86982e-07 3.77909e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029102 | 0.029102 | 0.029102 | 0.0 | 60.52 Neigh | 0.013838 | 0.013838 | 0.013838 | 0.0 | 28.78 Comm | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 4.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003088 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 32 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 : 32238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32238 -410.24788 -410.24788 -222.13525 236.93446 52.884566 -956.22479 -410.24788 0 32278 -410.25727 -410.25727 90.690721 140.75465 -0.28436166 131.60187 -410.25727 0 Loop time of 0.0753899 on 1 procs for 40 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.247877686 -410.257274708 -410.257274708 Force two-norm initial, final = 0.883707 0.18257 Force max component initial, final = 0.820501 0.120703 Final line search alpha, max atom move = 3.0316e-07 3.65923e-08 Iterations, force evaluations = 40 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049723 | 0.049723 | 0.049723 | 0.0 | 65.95 Neigh | 0.017063 | 0.017063 | 0.017063 | 0.0 | 22.63 Comm | 0.0029407 | 0.0029407 | 0.0029407 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.08 Other | | 0.005599 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 32278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32278 -410.32635 -410.32635 -243.5983 164.53741 -37.557896 -857.77443 -410.32635 0 32300 -410.33192 -410.33192 237.68285 353.10633 19.123862 340.81837 -410.33192 0 32313 -410.33405 -410.33405 22.982198 100.89884 50.748929 -82.701173 -410.33405 0 Loop time of 0.0580101 on 1 procs for 35 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.326345715 -410.334052254 -410.334052254 Force two-norm initial, final = 0.79129 0.155182 Force max component initial, final = 0.735773 0.0865006 Final line search alpha, max atom move = 4.68511e-07 4.05265e-08 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042131 | 0.042131 | 0.042131 | 0.0 | 72.63 Neigh | 0.0091004 | 0.0091004 | 0.0091004 | 0.0 | 15.69 Comm | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 3.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.09 Other | | 0.00466 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 32313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32313 -410.39736 -410.39736 -350.30908 -32.276508 34.933745 -1053.5845 -410.39736 0 32320 -410.40117 -410.40117 135.3317 193.76588 213.11967 -0.89044592 -410.40117 0 Loop time of 0.0270221 on 1 procs for 7 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.397364711 -410.401167241 -410.401167241 Force two-norm initial, final = 0.94886 0.264154 Force max component initial, final = 0.903465 0.182674 Final line search alpha, max atom move = 9.85698e-08 1.80061e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018308 | 0.018308 | 0.018308 | 0.0 | 67.75 Neigh | 0.0058873 | 0.0058873 | 0.0058873 | 0.0 | 21.79 Comm | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.12 Other | | 0.001835 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 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 : 32320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32320 -410.45042 -410.45042 -244.11177 -93.418024 216.88587 -855.80315 -410.45042 0 32333 -410.45653 -410.45653 254.8171 428.92415 98.679658 236.84748 -410.45653 0 Loop time of 0.0396402 on 1 procs for 13 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45041812 -410.456528097 -410.456528097 Force two-norm initial, final = 0.801084 0.448664 Force max component initial, final = 0.733572 0.367564 Final line search alpha, max atom move = 4.04713e-08 1.48758e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0309 | 0.0309 | 0.0309 | 0.0 | 77.95 Neigh | 0.0037694 | 0.0037694 | 0.0037694 | 0.0 | 9.51 Comm | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.00359 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 32333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32333 -410.48982 -410.48982 -88.652766 46.322198 142.66374 -454.94424 -410.48982 0 32341 -410.49373 -410.49373 61.12191 105.4861 57.955336 19.924295 -410.49373 0 Loop time of 0.0273919 on 1 procs for 8 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.489817805 -410.493727772 -410.493727772 Force two-norm initial, final = 0.49679 0.196153 Force max component initial, final = 0.389803 0.0903651 Final line search alpha, max atom move = 2.11071e-07 1.90735e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020876 | 0.020876 | 0.020876 | 0.0 | 76.21 Neigh | 0.0033514 | 0.0033514 | 0.0033514 | 0.0 | 12.24 Comm | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002202 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 32341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32341 -410.50893 -410.50893 -190.17949 -296.1926 164.5695 -438.91536 -410.50893 0 32374 -410.52296 -410.52296 92.690749 89.406736 114.19575 74.469756 -410.52296 0 Loop time of 0.054919 on 1 procs for 33 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.508931538 -410.522964572 -410.522964572 Force two-norm initial, final = 0.509554 0.17576 Force max component initial, final = 0.376017 0.0977816 Final line search alpha, max atom move = 3.44382e-07 3.36742e-08 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037006 | 0.037006 | 0.037006 | 0.0 | 67.38 Neigh | 0.01172 | 0.01172 | 0.01172 | 0.0 | 21.34 Comm | 0.0021493 | 0.0021493 | 0.0021493 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.003996 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 32374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32374 -410.5196 -410.5196 -38.211781 -284.06269 292.20644 -122.77909 -410.5196 0 32376 -410.5197 -410.5197 101.15287 99.903888 78.45209 125.10265 -410.5197 0 Loop time of 0.0204442 on 1 procs for 2 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51960307 -410.519697734 -410.519697734 Force two-norm initial, final = 0.382933 0.191648 Force max component initial, final = 0.250255 0.107143 Final line search alpha, max atom move = 2.87412e-07 3.07941e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017688 | 0.017688 | 0.017688 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.002128 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 32376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32376 -410.49801 -410.49801 113.2856 -183.61347 294.27962 229.19065 -410.49801 0 32400 -410.50351 -410.50351 141.76138 106.77597 196.8769 121.63127 -410.50351 0 Loop time of 0.044157 on 1 procs for 24 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.498014295 -410.503505145 -410.503505145 Force two-norm initial, final = 0.370195 0.248521 Force max component initial, final = 0.252005 0.168564 Final line search alpha, max atom move = 1.13153e-07 1.90735e-08 Iterations, force evaluations = 24 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033569 | 0.033569 | 0.033569 | 0.0 | 76.02 Neigh | 0.005646 | 0.005646 | 0.005646 | 0.0 | 12.79 Comm | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.00342 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32400 -410.46859 -410.46859 288.02158 -71.785156 433.60271 502.24719 -410.46859 0 32410 -410.46981 -410.46981 45.17191 37.20616 92.099208 6.2103617 -410.46981 0 Loop time of 0.031951 on 1 procs for 10 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 = -410.468592816 -410.469814176 -410.469814176 Force two-norm initial, final = 0.590806 0.12631 Force max component initial, final = 0.430076 0.0788668 Final line search alpha, max atom move = 4.83689e-07 3.8147e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024416 | 0.024416 | 0.024416 | 0.0 | 76.42 Neigh | 0.0036287 | 0.0036287 | 0.0036287 | 0.0 | 11.36 Comm | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002749 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 32410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32410 -410.5026 -410.5026 -248.14686 -75.617244 -79.383262 -589.44006 -410.5026 0 32413 -410.50281 -410.50281 85.399967 125.37549 123.56306 7.2613505 -410.50281 0 Loop time of 0.019213 on 1 procs for 3 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.50259654 -410.502807397 -410.502807397 Force two-norm initial, final = 0.55346 0.254855 Force max component initial, final = 0.504834 0.107352 Final line search alpha, max atom move = 1.77672e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015634 | 0.015634 | 0.015634 | 0.0 | 81.37 Neigh | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 7.65 Comm | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.00149 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 32413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32413 -410.46961 -410.46961 366.74679 113.87127 401.89145 584.47767 -410.46961 0 32414 -410.46961 -410.46961 366.74679 113.87127 401.89145 584.47767 -410.46961 0 Loop time of 0.0195892 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469605223 -410.469605223 -410.469605223 Force two-norm initial, final = 0.622206 0.622206 Force max component initial, final = 0.500459 0.500459 Final line search alpha, max atom move = 1.9056e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016469 | 0.016469 | 0.016469 | 0.0 | 84.07 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 3.70 Comm | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001769 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 32414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32414 -410.4332 -410.4332 733.18267 178.58304 685.77078 1335.1942 -410.4332 0 32424 -410.43485 -410.43485 54.154311 119.81529 41.752847 0.89479256 -410.43485 0 Loop time of 0.0285199 on 1 procs for 10 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.433200597 -410.43484545 -410.43484545 Force two-norm initial, final = 1.30442 0.138735 Force max component initial, final = 1.14326 0.102672 Final line search alpha, max atom move = 3.71544e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020222 | 0.020222 | 0.020222 | 0.0 | 70.90 Neigh | 0.005017 | 0.005017 | 0.005017 | 0.0 | 17.59 Comm | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002161 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 32424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32424 -410.40077 -410.40077 443.34889 214.27403 303.9498 811.82283 -410.40077 0 32432 -410.40283 -410.40283 62.884353 40.071552 28.018433 120.56307 -410.40283 0 Loop time of 0.0284209 on 1 procs for 8 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.400765452 -410.40282602 -410.40282602 Force two-norm initial, final = 0.785914 0.192507 Force max component initial, final = 0.695484 0.103286 Final line search alpha, max atom move = 1.84667e-07 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019883 | 0.019883 | 0.019883 | 0.0 | 69.96 Neigh | 0.0053852 | 0.0053852 | 0.0053852 | 0.0 | 18.95 Comm | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.12 Other | | 0.002054 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32432 -410.3746 -410.3746 429.37842 139.0709 251.24793 897.81643 -410.3746 0 32452 -410.37874 -410.37874 112.91917 13.878007 209.59452 115.28499 -410.37874 0 Loop time of 0.047647 on 1 procs for 20 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 = -410.374597371 -410.378743497 -410.378743497 Force two-norm initial, final = 0.821983 0.21875 Force max component initial, final = 0.769396 0.179689 Final line search alpha, max atom move = 2.12295e-07 3.8147e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031409 | 0.031409 | 0.031409 | 0.0 | 65.92 Neigh | 0.01076 | 0.01076 | 0.01076 | 0.0 | 22.58 Comm | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003546 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 24 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 : 32452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32452 -410.3574 -410.3574 420.66714 100.21263 384.31048 777.47829 -410.3574 0 32453 -410.3574 -410.3574 420.66714 100.21263 384.31048 777.47829 -410.3574 0 Loop time of 0.0158479 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.357397735 -410.357397735 -410.357397735 Force two-norm initial, final = 0.768257 0.768257 Force max component initial, final = 0.666441 0.666441 Final line search alpha, max atom move = 1.431e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013252 | 0.013252 | 0.013252 | 0.0 | 83.62 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.63 Comm | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.00135 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 32453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32453 -410.34319 -410.34319 647.8514 156.50853 502.20448 1284.8412 -410.34319 0 32475 -410.34889 -410.34889 55.938992 29.022442 92.580763 46.21377 -410.34889 0 Loop time of 0.0485759 on 1 procs for 22 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.343186348 -410.348892158 -410.348892158 Force two-norm initial, final = 1.21874 0.146091 Force max component initial, final = 1.10134 0.0793988 Final line search alpha, max atom move = 4.80448e-07 3.8147e-08 Iterations, force evaluations = 22 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032405 | 0.032405 | 0.032405 | 0.0 | 66.71 Neigh | 0.010748 | 0.010748 | 0.010748 | 0.0 | 22.13 Comm | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003459 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 32475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32475 -410.34646 -410.34646 177.87375 73.168886 138.33164 322.12072 -410.34646 0 32478 -410.34647 -410.34647 65.215154 -13.880679 36.156544 173.3696 -410.34647 0 Loop time of 0.0244808 on 1 procs for 3 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.346457134 -410.346465128 -410.346465128 Force two-norm initial, final = 0.329756 0.193814 Force max component initial, final = 0.276248 0.148685 Final line search alpha, max atom move = 2.56563e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019284 | 0.019284 | 0.019284 | 0.0 | 78.77 Neigh | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 9.21 Comm | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002114 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 32478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32478 -410.35358 -410.35358 81.802007 0.58027793 14.006716 230.81903 -410.35358 0 32480 -410.35358 -410.35358 33.427055 -30.431973 -19.839329 150.55247 -410.35358 0 Loop time of 0.021775 on 1 procs for 2 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.353576653 -410.353576894 -410.353576894 Force two-norm initial, final = 0.237184 0.185751 Force max component initial, final = 0.197965 0.129123 Final line search alpha, max atom move = 2.9543e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017065 | 0.017065 | 0.017065 | 0.0 | 78.37 Neigh | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 9.49 Comm | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001904 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32480 -410.36888 -410.36888 -52.452227 -51.218452 -104.3666 -1.7716305 -410.36888 0 32487 -410.36989 -410.36989 71.20261 44.142011 75.642406 93.823412 -410.36989 0 Loop time of 0.0207119 on 1 procs for 7 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.368881023 -410.369890048 -410.369890048 Force two-norm initial, final = 0.189251 0.142858 Force max component initial, final = 0.0895145 0.0804647 Final line search alpha, max atom move = 3.55306e-07 2.85896e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016156 | 0.016156 | 0.016156 | 0.0 | 78.00 Neigh | 0.0022798 | 0.0022798 | 0.0022798 | 0.0 | 11.01 Comm | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.07 Other | | 0.001574 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32487 -410.39124 -410.39124 -101.55573 -8.7241216 -60.986981 -234.9561 -410.39124 0 32492 -410.39128 -410.39128 46.263862 69.825183 52.577623 16.388782 -410.39128 0 Loop time of 0.0262561 on 1 procs for 5 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.391243509 -410.391282885 -410.391282885 Force two-norm initial, final = 0.235224 0.132784 Force max component initial, final = 0.2015 0.0598752 Final line search alpha, max atom move = 6.37108e-07 3.8147e-08 Iterations, force evaluations = 5 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021953 | 0.021953 | 0.021953 | 0.0 | 83.61 Neigh | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 4.47 Comm | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.002285 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 32492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32492 -410.41506 -410.41506 -180.64234 -3.9663828 -118.16449 -419.79614 -410.41506 0 32499 -410.41738 -410.41738 156.67753 147.06016 288.10896 34.86346 -410.41738 0 Loop time of 0.0254898 on 1 procs for 7 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.415059698 -410.417384428 -410.417384428 Force two-norm initial, final = 0.436493 0.288964 Force max component initial, final = 0.35998 0.247022 Final line search alpha, max atom move = 1.35816e-07 3.35496e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018387 | 0.018387 | 0.018387 | 0.0 | 72.14 Neigh | 0.0043011 | 0.0043011 | 0.0043011 | 0.0 | 16.87 Comm | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001814 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 32499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32499 -410.44433 -410.44433 -97.986723 74.30772 85.744643 -454.01253 -410.44433 0 32500 -410.44442 -410.44442 130.86872 149.96002 155.47092 87.175227 -410.44442 0 32501 -410.44442 -410.44442 130.86872 149.96002 155.47092 87.175227 -410.44442 0 Loop time of 0.0247452 on 1 procs for 2 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.444331612 -410.444423772 -410.444423772 Force two-norm initial, final = 0.432447 0.25606 Force max component initial, final = 0.389216 0.133253 Final line search alpha, max atom move = 1.24486e-07 1.65881e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020359 | 0.020359 | 0.020359 | 0.0 | 82.28 Neigh | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 4.86 Comm | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 3.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002351 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 32501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32501 -410.47108 -410.47108 -114.1893 94.657742 -55.791257 -381.4344 -410.47108 0 32512 -410.4761 -410.4761 67.332666 -15.628253 156.35435 61.271898 -410.4761 0 Loop time of 0.0340641 on 1 procs for 11 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.471078976 -410.476103625 -410.476103625 Force two-norm initial, final = 0.447083 0.161925 Force max component initial, final = 0.326941 0.134008 Final line search alpha, max atom move = 2.7226e-07 3.6485e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024484 | 0.024484 | 0.024484 | 0.0 | 71.88 Neigh | 0.00561 | 0.00561 | 0.00561 | 0.0 | 16.47 Comm | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002691 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 32512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32512 -410.50421 -410.50421 -143.71869 -11.355856 -70.077722 -349.7225 -410.50421 0 32533 -410.5062 -410.5062 33.229583 45.15506 -6.1932952 60.726985 -410.5062 0 Loop time of 0.052428 on 1 procs for 21 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.504214817 -410.506200065 -410.506200065 Force two-norm initial, final = 0.354623 0.0803019 Force max component initial, final = 0.299713 0.0520449 Final line search alpha, max atom move = 1.73336e-06 9.02128e-08 Iterations, force evaluations = 21 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036918 | 0.036918 | 0.036918 | 0.0 | 70.42 Neigh | 0.0096054 | 0.0096054 | 0.0096054 | 0.0 | 18.32 Comm | 0.0019169 | 0.0019169 | 0.0019169 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.10 Other | | 0.003937 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 32533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32533 -410.53046 -410.53046 -93.776282 168.94627 -231.31835 -218.95677 -410.53046 0 32535 -410.53055 -410.53055 112.60687 199.46719 48.779121 89.574305 -410.53055 0 Loop time of 0.0184071 on 1 procs for 2 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.530462757 -410.53054543 -410.53054543 Force two-norm initial, final = 0.318177 0.206218 Force max component initial, final = 0.198214 0.17088 Final line search alpha, max atom move = 1.72962e-07 2.95558e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015251 | 0.015251 | 0.015251 | 0.0 | 82.85 Neigh | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 6.23 Comm | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001433 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 32535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32535 -410.54323 -410.54323 109.97147 457.08235 -144.31545 17.147503 -410.54323 0 32538 -410.54331 -410.54331 89.463066 151.1625 33.274019 83.952678 -410.54331 0 Loop time of 0.0194559 on 1 procs for 3 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.543231398 -410.543305199 -410.543305199 Force two-norm initial, final = 0.42099 0.175961 Force max component initial, final = 0.39161 0.129481 Final line search alpha, max atom move = 2.34205e-07 3.0325e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017259 | 0.017259 | 0.017259 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001651 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 32538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32538 -410.53868 -410.53868 222.66165 520.97928 -110.82639 257.83207 -410.53868 0 32539 -410.53868 -410.53868 222.66165 520.97928 -110.82639 257.83207 -410.53868 0 Loop time of 0.0180891 on 1 procs for 1 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.538680235 -410.538680235 -410.538680235 Force two-norm initial, final = 0.509531 0.509531 Force max component initial, final = 0.44636 0.44636 Final line search alpha, max atom move = 4.27311e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015988 | 0.015988 | 0.015988 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.13 Other | | 0.001574 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 32539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32539 -410.5121 -410.5121 475.78415 939.10737 -201.1271 689.37219 -410.5121 0 32570 -410.5121 -410.5121 471.01591 933.14172 -203.87618 683.7822 -410.5121 0 Loop time of 0.0515471 on 1 procs for 31 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 = -410.512100779 -410.512103681 -410.512103681 Force two-norm initial, final = 1.01963 1.01322 Force max component initial, final = 0.804601 0.79949 Final line search alpha, max atom move = 0.00625398 0.005 Iterations, force evaluations = 31 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045319 | 0.045319 | 0.045319 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.11 Other | | 0.004664 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 32570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32570 -410.4611 -410.4611 802.28786 1302.8125 -253.85112 1357.9022 -410.4611 0 32587 -410.46565 -410.46565 72.82624 93.979456 77.926886 46.572377 -410.46565 0 Loop time of 0.043689 on 1 procs for 17 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 = -410.46109774 -410.465651251 -410.465651251 Force two-norm initial, final = 1.65749 0.121773 Force max component initial, final = 1.16342 0.0805107 Final line search alpha, max atom move = 4.30791e-07 3.46833e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028587 | 0.028587 | 0.028587 | 0.0 | 65.43 Neigh | 0.010397 | 0.010397 | 0.010397 | 0.0 | 23.80 Comm | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.003007 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 32587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32587 -410.39673 -410.39673 426.94467 325.87236 61.306566 893.65508 -410.39673 0 32600 -410.40104 -410.40104 43.554949 13.585584 57.574284 59.504979 -410.40104 0 32601 -410.40104 -410.40104 43.554949 13.585584 57.574284 59.504979 -410.40104 0 Loop time of 0.0303869 on 1 procs for 14 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.396728839 -410.401041267 -410.401041267 Force two-norm initial, final = 0.866164 0.112561 Force max component initial, final = 0.766053 0.0510054 Final line search alpha, max atom move = 4.81607e-07 2.45646e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023273 | 0.023273 | 0.023273 | 0.0 | 76.59 Neigh | 0.0037451 | 0.0037451 | 0.0037451 | 0.0 | 12.32 Comm | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 3.43 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002281 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 32601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32601 -410.3169 -410.3169 389.05639 70.422555 60.577631 1036.169 -410.3169 0 32641 -410.32613 -410.32613 55.221243 144.22901 -80.707037 102.14175 -410.32613 0 Loop time of 0.066618 on 1 procs for 40 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.316902703 -410.326128061 -410.326128061 Force two-norm initial, final = 0.960056 0.171334 Force max component initial, final = 0.888464 0.123733 Final line search alpha, max atom move = 3.083e-07 3.8147e-08 Iterations, force evaluations = 40 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043921 | 0.043921 | 0.043921 | 0.0 | 65.93 Neigh | 0.015526 | 0.015526 | 0.015526 | 0.0 | 23.31 Comm | 0.0025775 | 0.0025775 | 0.0025775 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.08 Other | | 0.004542 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 32641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32641 -410.23726 -410.23726 375.65048 42.690481 -52.602616 1136.8636 -410.23726 0 32661 -410.2418 -410.2418 63.654566 83.260677 51.199216 56.503804 -410.2418 0 Loop time of 0.0444741 on 1 procs for 20 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.237255277 -410.241803644 -410.241803644 Force two-norm initial, final = 1.01691 0.120725 Force max component initial, final = 0.975063 0.0714415 Final line search alpha, max atom move = 5.57805e-07 3.98504e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033271 | 0.033271 | 0.033271 | 0.0 | 74.81 Neigh | 0.0061343 | 0.0061343 | 0.0061343 | 0.0 | 13.79 Comm | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003478 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 32661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32661 -410.1494 -410.1494 370.40364 -119.15155 97.90811 1132.4543 -410.1494 0 32678 -410.15435 -410.15435 105.56839 104.41075 21.998851 190.29557 -410.15435 0 Loop time of 0.0485821 on 1 procs for 17 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.149401064 -410.154352686 -410.154352686 Force two-norm initial, final = 1.01952 0.217239 Force max component initial, final = 0.971542 0.163217 Final line search alpha, max atom move = 1.96886e-07 3.2135e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033869 | 0.033869 | 0.033869 | 0.0 | 69.72 Neigh | 0.0090768 | 0.0090768 | 0.0090768 | 0.0 | 18.68 Comm | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.003808 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 32678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32678 -410.06203 -410.06203 425.03362 -104.58887 80.765179 1298.9246 -410.06203 0 32700 -410.0722 -410.0722 50.863481 1.8430124 -126.46542 277.21285 -410.0722 0 32708 -410.07558 -410.07558 25.034501 24.520099 -93.709177 144.29258 -410.07558 0 Loop time of 0.05514 on 1 procs for 30 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.062031862 -410.07558027 -410.07558027 Force two-norm initial, final = 1.18698 0.176796 Force max component initial, final = 1.11463 0.123803 Final line search alpha, max atom move = 2.44427e-07 3.02609e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039597 | 0.039597 | 0.039597 | 0.0 | 71.81 Neigh | 0.0092416 | 0.0092416 | 0.0092416 | 0.0 | 16.76 Comm | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 3.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.07 Other | | 0.004249 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 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 : 32708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32708 -409.99926 -409.99926 375.43331 -60.101958 -26.889856 1213.2917 -409.99926 0 32731 -410.00456 -410.00456 33.207196 32.670384 41.512775 25.438429 -410.00456 0 Loop time of 0.050298 on 1 procs for 23 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.999261869 -410.004563393 -410.004563393 Force two-norm initial, final = 1.08934 0.083511 Force max component initial, final = 1.04156 0.0356533 Final line search alpha, max atom move = 1.06994e-06 3.8147e-08 Iterations, force evaluations = 23 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034117 | 0.034117 | 0.034117 | 0.0 | 67.83 Neigh | 0.010728 | 0.010728 | 0.010728 | 0.0 | 21.33 Comm | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003506 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32731 -409.94218 -409.94218 371.24741 20.660037 95.282598 997.79958 -409.94218 0 32788 -409.95417 -409.95417 78.279733 38.125255 70.621671 126.09227 -409.95417 0 Loop time of 0.0928512 on 1 procs for 57 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.942184151 -409.954166712 -409.954166712 Force two-norm initial, final = 0.895009 0.134428 Force max component initial, final = 0.856867 0.108273 Final line search alpha, max atom move = 4.8795e-07 5.28317e-08 Iterations, force evaluations = 57 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061488 | 0.061488 | 0.061488 | 0.0 | 66.22 Neigh | 0.02112 | 0.02112 | 0.02112 | 0.0 | 22.75 Comm | 0.0035508 | 0.0035508 | 0.0035508 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.006619 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 32788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32788 -409.91002 -409.91002 349.01827 24.787824 107.24055 915.02645 -409.91002 0 32800 -409.91241 -409.91241 71.496556 66.212844 79.510271 68.766553 -409.91241 0 32813 -409.91298 -409.91298 48.35436 -9.854311 141.298 13.619387 -409.91298 0 Loop time of 0.054491 on 1 procs for 25 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.910017524 -409.912984227 -409.912984227 Force two-norm initial, final = 0.816364 0.140495 Force max component initial, final = 0.786026 0.121426 Final line search alpha, max atom move = 6.28317e-07 7.62939e-08 Iterations, force evaluations = 25 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03602 | 0.03602 | 0.03602 | 0.0 | 66.10 Neigh | 0.012526 | 0.012526 | 0.012526 | 0.0 | 22.99 Comm | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 3.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.0038 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 32813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32813 -409.88172 -409.88172 230.3633 -73.07788 160.13564 604.03215 -409.88172 0 32879 -409.88736 -409.88736 34.427432 39.122984 56.606682 7.5526297 -409.88736 0 Loop time of 0.096041 on 1 procs for 66 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.881718646 -409.887360614 -409.887360614 Force two-norm initial, final = 0.570109 0.078586 Force max component initial, final = 0.519021 0.048647 Final line search alpha, max atom move = 1.56741e-06 7.62498e-08 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067689 | 0.067689 | 0.067689 | 0.0 | 70.48 Neigh | 0.017685 | 0.017685 | 0.017685 | 0.0 | 18.41 Comm | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.09 Other | | 0.007138 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32879 -409.86791 -409.86791 127.25562 -60.669681 60.39087 382.04566 -409.86791 0 32880 -409.86791 -409.86791 127.25562 -60.669681 60.39087 382.04566 -409.86791 0 Loop time of 0.0160739 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.86790895 -409.86790895 -409.86790895 Force two-norm initial, final = 0.345089 0.345089 Force max component initial, final = 0.328345 0.328345 Final line search alpha, max atom move = 5.80899e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0136 | 0.0136 | 0.0136 | 0.0 | 84.61 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.79 Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001213 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 32880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32880 -409.85576 -409.85576 169.08843 -154.31419 55.419287 606.1602 -409.85576 0 32898 -409.85695 -409.85695 40.476798 -43.528176 93.896071 71.062501 -409.85695 0 Loop time of 0.0387089 on 1 procs for 18 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.855761187 -409.856948912 -409.856948912 Force two-norm initial, final = 0.553189 0.126044 Force max component initial, final = 0.520957 0.0807105 Final line search alpha, max atom move = 5.05421e-07 4.07928e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027887 | 0.027887 | 0.027887 | 0.0 | 72.04 Neigh | 0.0065327 | 0.0065327 | 0.0065327 | 0.0 | 16.88 Comm | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002914 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 17 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 : 32898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32898 -409.8519 -409.8519 47.897475 -96.620713 86.157044 154.15609 -409.8519 0 32900 -409.85191 -409.85191 23.695032 -95.376052 58.421766 108.03938 -409.85191 0 32901 -409.85191 -409.85191 23.695032 -95.376052 58.421766 108.03938 -409.85191 0 Loop time of 0.020813 on 1 procs for 3 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.851904072 -409.851908831 -409.851908831 Force two-norm initial, final = 0.183496 0.146919 Force max component initial, final = 0.132504 0.0928647 Final line search alpha, max atom move = 4.1078e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016277 | 0.016277 | 0.016277 | 0.0 | 78.21 Neigh | 0.0022647 | 0.0022647 | 0.0022647 | 0.0 | 10.88 Comm | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 3.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001554 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 32901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32901 -409.85268 -409.85268 21.277159 -80.743537 51.382094 93.192919 -409.85268 0 32902 -409.85268 -409.85268 21.277159 -80.743537 51.382094 93.192919 -409.85268 0 Loop time of 0.0195189 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.852684297 -409.852684297 -409.852684297 Force two-norm initial, final = 0.130238 0.130238 Force max component initial, final = 0.0801051 0.0801051 Final line search alpha, max atom move = 4.76211e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016462 | 0.016462 | 0.016462 | 0.0 | 84.34 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.80 Comm | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.06 Other | | 0.001698 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 32902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32902 -409.85921 -409.85921 8.5400925 -1.1027981 45.086877 -18.363801 -409.85921 0 32903 -409.85921 -409.85921 8.5400925 -1.1027981 45.086877 -18.363801 -409.85921 0 Loop time of 0.0178571 on 1 procs for 1 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.859205986 -409.859205986 -409.859205986 Force two-norm initial, final = 0.0801634 0.0801634 Force max component initial, final = 0.038755 0.038755 Final line search alpha, max atom move = 9.84312e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015635 | 0.015635 | 0.015635 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001654 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32903 -409.87168 -409.87168 -31.772219 115.56814 36.232141 -247.11694 -409.87168 0 32905 -409.87173 -409.87173 55.801661 59.698573 42.837447 64.868964 -409.87173 0 Loop time of 0.0172489 on 1 procs for 2 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.871677367 -409.871726052 -409.871726052 Force two-norm initial, final = 0.257285 0.130937 Force max component initial, final = 0.212412 0.0557647 Final line search alpha, max atom move = 5.43233e-07 3.02932e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014125 | 0.014125 | 0.014125 | 0.0 | 81.89 Neigh | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 6.51 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001451 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 32905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32905 -409.89056 -409.89056 -33.994235 172.22915 25.791858 -300.00371 -409.89056 0 32913 -409.89234 -409.89234 88.365692 87.649667 67.420436 110.02697 -409.89234 0 Loop time of 0.0223272 on 1 procs for 8 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.890564556 -409.892341308 -409.892341308 Force two-norm initial, final = 0.344832 0.150319 Force max component initial, final = 0.257855 0.094573 Final line search alpha, max atom move = 3.47746e-07 3.28874e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017703 | 0.017703 | 0.017703 | 0.0 | 79.29 Neigh | 0.0022829 | 0.0022829 | 0.0022829 | 0.0 | 10.22 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.001602 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32913 -409.91999 -409.91999 -81.94536 153.57898 35.065664 -434.48073 -409.91999 0 32946 -409.92219 -409.92219 38.853766 43.499906 70.704053 2.3573403 -409.92219 0 Loop time of 0.061878 on 1 procs for 33 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.919989686 -409.922187308 -409.922187308 Force two-norm initial, final = 0.418851 0.0750215 Force max component initial, final = 0.373383 0.0607541 Final line search alpha, max atom move = 1.80928e-06 1.09921e-07 Iterations, force evaluations = 33 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043378 | 0.043378 | 0.043378 | 0.0 | 70.10 Neigh | 0.011461 | 0.011461 | 0.011461 | 0.0 | 18.52 Comm | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.08 Other | | 0.004755 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 32946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32946 -409.9601 -409.9601 -217.45968 46.705464 20.484214 -719.56873 -409.9601 0 32955 -409.96192 -409.96192 70.934133 118.18629 116.92525 -22.309143 -409.96192 0 Loop time of 0.033998 on 1 procs for 9 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.960097643 -409.961920389 -409.961920389 Force two-norm initial, final = 0.646087 0.163109 Force max component initial, final = 0.618293 0.10152 Final line search alpha, max atom move = 2.52468e-07 2.56307e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022711 | 0.022711 | 0.022711 | 0.0 | 66.80 Neigh | 0.0074265 | 0.0074265 | 0.0074265 | 0.0 | 21.84 Comm | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.002472 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 32955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32955 -410.01 -410.01 -247.26054 88.82101 50.427784 -881.0304 -410.01 0 32977 -410.01632 -410.01632 83.546517 156.32402 164.65374 -70.338208 -410.01632 0 Loop time of 0.058404 on 1 procs for 22 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.009997037 -410.016324556 -410.016324556 Force two-norm initial, final = 0.797425 0.21247 Force max component initial, final = 0.756825 0.14139 Final line search alpha, max atom move = 2.34243e-07 3.31197e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035675 | 0.035675 | 0.035675 | 0.0 | 61.08 Neigh | 0.016133 | 0.016133 | 0.016133 | 0.0 | 27.62 Comm | 0.0024209 | 0.0024209 | 0.0024209 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.07 Other | | 0.004136 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 36 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 : 32977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32977 -410.07724 -410.07724 -257.94566 184.13977 84.672084 -1042.6488 -410.07724 0 33000 -410.08303 -410.08303 -170.65305 -396.59989 357.36113 -472.7204 -410.08303 0 33018 -410.08452 -410.08452 17.264983 34.202393 7.0083478 10.58421 -410.08452 0 Loop time of 0.0713959 on 1 procs for 41 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.077236123 -410.084523854 -410.084523854 Force two-norm initial, final = 0.950145 0.0497787 Force max component initial, final = 0.895325 0.0293526 Final line search alpha, max atom move = 3.02616e-06 8.88256e-08 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049176 | 0.049176 | 0.049176 | 0.0 | 68.88 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 19.69 Comm | 0.0026817 | 0.0026817 | 0.0026817 | 0.0 | 3.76 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.13 Other | | 0.005358 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33018 -410.15596 -410.15596 -315.42566 155.00567 -74.112864 -1027.1698 -410.15596 0 33027 -410.15955 -410.15955 73.336923 87.720236 67.613119 64.677413 -410.15955 0 Loop time of 0.0271249 on 1 procs for 9 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.155959396 -410.159546687 -410.159546687 Force two-norm initial, final = 0.930176 0.146449 Force max component initial, final = 0.881721 0.0752541 Final line search alpha, max atom move = 3.87104e-07 2.91312e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019712 | 0.019712 | 0.019712 | 0.0 | 72.67 Neigh | 0.0043273 | 0.0043273 | 0.0043273 | 0.0 | 15.95 Comm | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002033 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 33027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33027 -410.23029 -410.23029 -251.36855 203.47487 -1.7352196 -955.84531 -410.23029 0 33064 -410.24128 -410.24128 116.66024 195.9972 224.66737 -70.683848 -410.24128 0 Loop time of 0.0716381 on 1 procs for 37 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 = -410.230292581 -410.241275673 -410.241275673 Force two-norm initial, final = 0.889181 0.278002 Force max component initial, final = 0.820202 0.192734 Final line search alpha, max atom move = 9.8963e-08 1.90735e-08 Iterations, force evaluations = 37 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047829 | 0.047829 | 0.047829 | 0.0 | 66.76 Neigh | 0.015732 | 0.015732 | 0.015732 | 0.0 | 21.96 Comm | 0.0028181 | 0.0028181 | 0.0028181 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.08 Other | | 0.005199 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 41 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 : 33064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33064 -410.31192 -410.31192 -239.79271 215.02078 174.31885 -1108.7178 -410.31192 0 33085 -410.31924 -410.31924 10.664828 68.684216 -31.922458 -4.7672731 -410.31924 0 Loop time of 0.0451601 on 1 procs for 21 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.311921119 -410.319240952 -410.319240952 Force two-norm initial, final = 1.03049 0.109882 Force max component initial, final = 0.951002 0.0588825 Final line search alpha, max atom move = 6.47849e-07 3.8147e-08 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033498 | 0.033498 | 0.033498 | 0.0 | 74.18 Neigh | 0.0062919 | 0.0062919 | 0.0062919 | 0.0 | 13.93 Comm | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.00372 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 33085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33085 -410.38338 -410.38338 -379.2492 -71.053343 -58.575637 -1008.1186 -410.38338 0 33100 -410.38979 -410.38979 -48.367081 90.709091 -223.35874 -12.451592 -410.38979 0 33124 -410.39691 -410.39691 34.540726 105.54408 -23.052783 21.130881 -410.39691 0 Loop time of 0.0673139 on 1 procs for 39 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.383384693 -410.396914532 -410.396914532 Force two-norm initial, final = 0.909253 0.135339 Force max component initial, final = 0.864472 0.0904518 Final line search alpha, max atom move = 4.21738e-07 3.8147e-08 Iterations, force evaluations = 39 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047428 | 0.047428 | 0.047428 | 0.0 | 70.46 Neigh | 0.012013 | 0.012013 | 0.012013 | 0.0 | 17.85 Comm | 0.0025473 | 0.0025473 | 0.0025473 | 0.0 | 3.78 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.09 Other | | 0.005249 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33124 -410.45367 -410.45367 -387.02575 -204.09272 -17.500605 -939.48393 -410.45367 0 33132 -410.45733 -410.45733 -1.0484492 111.2319 -76.728848 -37.648396 -410.45733 0 Loop time of 0.032531 on 1 procs for 8 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.453670256 -410.457326451 -410.457326451 Force two-norm initial, final = 0.870211 0.163276 Force max component initial, final = 0.805272 0.0953163 Final line search alpha, max atom move = 4.00215e-07 3.8147e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024321 | 0.024321 | 0.024321 | 0.0 | 74.76 Neigh | 0.0043337 | 0.0043337 | 0.0043337 | 0.0 | 13.32 Comm | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002726 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33132 -410.49682 -410.49682 -389.16873 -315.22849 -32.881669 -819.39604 -410.49682 0 33153 -410.50493 -410.50493 215.05865 359.74271 262.78783 22.645427 -410.50493 0 Loop time of 0.0405581 on 1 procs for 21 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.49682041 -410.504934446 -410.504934446 Force two-norm initial, final = 0.793822 0.394242 Force max component initial, final = 0.702118 0.308147 Final line search alpha, max atom move = 5.60374e-08 1.72678e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028197 | 0.028197 | 0.028197 | 0.0 | 69.52 Neigh | 0.0077715 | 0.0077715 | 0.0077715 | 0.0 | 19.16 Comm | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003008 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 33153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33153 -410.52768 -410.52768 -93.856072 -109.37925 371.35277 -543.54174 -410.52768 0 33200 -410.53846 -410.53846 -142.98084 -192.25996 -96.313624 -140.36895 -410.53846 0 33216 -410.53994 -410.53994 221.40347 160.13931 238.92614 265.14495 -410.53994 0 Loop time of 0.104665 on 1 procs for 63 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.527679916 -410.539944452 -410.539944452 Force two-norm initial, final = 0.593418 0.340667 Force max component initial, final = 0.465513 0.227137 Final line search alpha, max atom move = 7.15441e-08 1.62503e-08 Iterations, force evaluations = 63 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077539 | 0.077539 | 0.077539 | 0.0 | 74.08 Neigh | 0.014237 | 0.014237 | 0.014237 | 0.0 | 13.60 Comm | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 3.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.10 Other | | 0.009125 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33216 -410.54359 -410.54359 46.019573 -273.56124 424.86864 -13.248676 -410.54359 0 33220 -410.54371 -410.54371 48.308815 2.200026 137.05403 5.6723913 -410.54371 0 Loop time of 0.018358 on 1 procs for 4 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.543585191 -410.543711846 -410.543711846 Force two-norm initial, final = 0.440577 0.142249 Force max component initial, final = 0.363761 0.117313 Final line search alpha, max atom move = 3.69301e-07 4.33239e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016147 | 0.016147 | 0.016147 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.00166 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 33220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33220 -410.52816 -410.52816 42.373103 -307.46828 373.80804 60.779544 -410.52816 0 33224 -410.52824 -410.52824 44.29794 -29.075954 104.80011 57.169667 -410.52824 0 Loop time of 0.0195651 on 1 procs for 4 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.528155816 -410.528244376 -410.528244376 Force two-norm initial, final = 0.423318 0.125138 Force max component initial, final = 0.320045 0.0897065 Final line search alpha, max atom move = 4.38301e-07 3.93184e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017213 | 0.017213 | 0.017213 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001784 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33224 -410.49954 -410.49954 202.24796 -186.1851 376.83895 416.09002 -410.49954 0 33228 -410.49964 -410.49964 65.19082 81.26569 65.660341 48.64643 -410.49964 0 Loop time of 0.022949 on 1 procs for 4 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.499541673 -410.499643983 -410.499643983 Force two-norm initial, final = 0.515976 0.13792 Force max component initial, final = 0.356245 0.0696046 Final line search alpha, max atom move = 3.34504e-07 2.3283e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018724 | 0.018724 | 0.018724 | 0.0 | 81.59 Neigh | 0.001447 | 0.001447 | 0.001447 | 0.0 | 6.31 Comm | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.002033 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 33228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33228 -410.52936 -410.52936 -212.85191 -22.118457 -129.28807 -487.14921 -410.52936 0 33230 -410.52943 -410.52943 84.134765 184.72625 121.10737 -53.429321 -410.52943 0 Loop time of 0.0190451 on 1 procs for 2 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.52935543 -410.529425214 -410.529425214 Force two-norm initial, final = 0.44115 0.214204 Force max component initial, final = 0.417127 0.158141 Final line search alpha, max atom move = 2.46262e-07 3.8944e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01607 | 0.01607 | 0.01607 | 0.0 | 84.38 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 3.83 Comm | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001648 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 33230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33230 -410.49982 -410.49982 400.08322 208.41431 454.94539 536.88998 -410.49982 0 33238 -410.50033 -410.50033 113.91046 -8.2915957 167.41995 182.60302 -410.50033 0 Loop time of 0.026638 on 1 procs for 8 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.499817391 -410.500331096 -410.500331096 Force two-norm initial, final = 0.636923 0.222593 Force max component initial, final = 0.459618 0.156337 Final line search alpha, max atom move = 2.44005e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019525 | 0.019525 | 0.019525 | 0.0 | 73.30 Neigh | 0.0040498 | 0.0040498 | 0.0040498 | 0.0 | 15.20 Comm | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.002089 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 33238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33238 -410.46769 -410.46769 516.85315 97.003243 506.51499 947.04121 -410.46769 0 33253 -410.46984 -410.46984 26.765113 91.84048 1.27423 -12.819373 -410.46984 0 Loop time of 0.0395031 on 1 procs for 15 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467688279 -410.469842869 -410.469842869 Force two-norm initial, final = 0.938709 0.111545 Force max component initial, final = 0.810909 0.0786852 Final line search alpha, max atom move = 5.26304e-07 4.14123e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02748 | 0.02748 | 0.02748 | 0.0 | 69.56 Neigh | 0.0075319 | 0.0075319 | 0.0075319 | 0.0 | 19.07 Comm | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002981 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33253 -410.43782 -410.43782 447.18228 212.93048 314.45556 814.16082 -410.43782 0 33267 -410.44119 -410.44119 29.697098 64.304733 66.210436 -41.423874 -410.44119 0 Loop time of 0.0437729 on 1 procs for 14 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.437817194 -410.441187474 -410.441187474 Force two-norm initial, final = 0.808566 0.112924 Force max component initial, final = 0.697389 0.0567352 Final line search alpha, max atom move = 4.75778e-07 2.69934e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030816 | 0.030816 | 0.030816 | 0.0 | 70.40 Neigh | 0.0078189 | 0.0078189 | 0.0078189 | 0.0 | 17.86 Comm | 0.001575 | 0.001575 | 0.001575 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003529 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 33267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33267 -410.41323 -410.41323 418.54203 172.37599 332.29157 750.95852 -410.41323 0 33268 -410.41323 -410.41323 418.54203 172.37599 332.29157 750.95852 -410.41323 0 Loop time of 0.024648 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.413227132 -410.413227132 -410.413227132 Force two-norm initial, final = 0.752427 0.752427 Force max component initial, final = 0.64346 0.64346 Final line search alpha, max atom move = 1.4821e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020439 | 0.020439 | 0.020439 | 0.0 | 82.92 Neigh | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 4.00 Comm | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.12 Other | | 0.002427 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33268 -410.38883 -410.38883 745.03286 239.8246 544.15175 1451.1222 -410.38883 0 33283 -410.39733 -410.39733 19.645359 -2.8459931 -0.11234656 61.894418 -410.39733 0 Loop time of 0.036268 on 1 procs for 15 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 = -410.388826319 -410.39732841 -410.39732841 Force two-norm initial, final = 1.39122 0.134967 Force max component initial, final = 1.2434 0.0530314 Final line search alpha, max atom move = 3.9073e-07 2.0721e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0239 | 0.0239 | 0.0239 | 0.0 | 65.90 Neigh | 0.0084572 | 0.0084572 | 0.0084572 | 0.0 | 23.32 Comm | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.002489 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 33283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33283 -410.3844 -410.3844 248.07312 54.835499 128.66836 560.71551 -410.3844 0 33295 -410.38782 -410.38782 67.057659 22.851869 192.16111 -13.840006 -410.38782 0 Loop time of 0.0305171 on 1 procs for 12 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.384399321 -410.387819815 -410.387819815 Force two-norm initial, final = 0.532308 0.201422 Force max component initial, final = 0.480722 0.1648 Final line search alpha, max atom move = 2.31475e-07 3.8147e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02281 | 0.02281 | 0.02281 | 0.0 | 74.74 Neigh | 0.0041821 | 0.0041821 | 0.0041821 | 0.0 | 13.70 Comm | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.00243 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 33295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33295 -410.38539 -410.38539 191.49839 63.400956 242.20506 268.88917 -410.38539 0 33296 -410.38539 -410.38539 191.49839 63.400956 242.20506 268.88917 -410.38539 0 Loop time of 0.0191641 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.385387002 -410.385387002 -410.385387002 Force two-norm initial, final = 0.344515 0.344515 Force max component initial, final = 0.230564 0.230564 Final line search alpha, max atom move = 8.27255e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016066 | 0.016066 | 0.016066 | 0.0 | 83.84 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 4.00 Comm | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001678 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 33296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33296 -410.39279 -410.39279 211.50517 82.652578 213.88452 337.9784 -410.39279 0 33297 -410.39279 -410.39279 211.50517 82.652578 213.88452 337.9784 -410.39279 0 Loop time of 0.019686 on 1 procs for 1 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.392787301 -410.392787301 -410.392787301 Force two-norm initial, final = 0.372973 0.372973 Force max component initial, final = 0.289805 0.289805 Final line search alpha, max atom move = 6.58148e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016121 | 0.016121 | 0.016121 | 0.0 | 81.89 Neigh | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 6.00 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001746 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 33297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33297 -410.40851 -410.40851 126.4835 69.095671 112.32899 198.02584 -410.40851 0 33298 -410.40851 -410.40851 126.4835 69.095671 112.32899 198.02584 -410.40851 0 Loop time of 0.0148239 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.408510152 -410.408510152 -410.408510152 Force two-norm initial, final = 0.226962 0.226962 Force max component initial, final = 0.169801 0.169801 Final line search alpha, max atom move = 2.24657e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012398 | 0.012398 | 0.012398 | 0.0 | 83.63 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 5.26 Comm | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.07 Other | | 0.001188 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 33298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33298 -410.42921 -410.42921 -53.638538 10.222812 -52.451818 -118.68661 -410.42921 0 33300 -410.42928 -410.42928 -38.31382 -205.20568 -57.767772 148.03199 -410.42928 0 33304 -410.43025 -410.43025 62.85593 147.1398 -29.687208 71.115199 -410.43025 0 Loop time of 0.0225379 on 1 procs for 6 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.429212943 -410.430246308 -410.430246308 Force two-norm initial, final = 0.178719 0.162327 Force max component initial, final = 0.10177 0.126166 Final line search alpha, max atom move = 3.02355e-07 3.8147e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017281 | 0.017281 | 0.017281 | 0.0 | 76.67 Neigh | 0.0027533 | 0.0027533 | 0.0027533 | 0.0 | 12.22 Comm | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 3.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.07 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.06 Other | | 0.001733 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 33304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33304 -410.45387 -410.45387 -184.83583 57.193028 -246.10362 -365.59691 -410.45387 0 33311 -410.45467 -410.45467 244.29142 288.00008 311.53812 133.33606 -410.45467 0 Loop time of 0.0250151 on 1 procs for 7 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.453872099 -410.454668874 -410.454668874 Force two-norm initial, final = 0.398213 0.385095 Force max component initial, final = 0.313458 0.267079 Final line search alpha, max atom move = 5.77667e-08 1.54283e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019763 | 0.019763 | 0.019763 | 0.0 | 79.00 Neigh | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 9.73 Comm | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.001969 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33311 -410.47887 -410.47887 -34.49446 185.10165 62.206761 -350.79179 -410.47887 0 33313 -410.47895 -410.47895 66.433374 54.766458 41.519593 103.01407 -410.47895 0 Loop time of 0.0190501 on 1 procs for 2 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.478867605 -410.478948742 -410.478948742 Force two-norm initial, final = 0.379549 0.190504 Force max component initial, final = 0.300669 0.0883108 Final line search alpha, max atom move = 2.4467e-07 2.1607e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016082 | 0.016082 | 0.016082 | 0.0 | 84.42 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 3.88 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001645 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 33313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33313 -410.50161 -410.50161 -201.70929 -35.280908 -215.33641 -354.51054 -410.50161 0 33322 -410.50561 -410.50561 113.33675 146.34457 232.20832 -38.542643 -410.50561 0 Loop time of 0.0275321 on 1 procs for 9 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.50160726 -410.505609785 -410.505609785 Force two-norm initial, final = 0.459513 0.258035 Force max component initial, final = 0.303833 0.199 Final line search alpha, max atom move = 9.58468e-08 1.90735e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021844 | 0.021844 | 0.021844 | 0.0 | 79.34 Neigh | 0.0026081 | 0.0026081 | 0.0026081 | 0.0 | 9.47 Comm | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.11 Other | | 0.002124 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 33322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33322 -410.52864 -410.52864 -113.0445 120.76877 -33.196667 -426.7056 -410.52864 0 33335 -410.5308 -410.5308 27.904167 13.588275 63.59749 6.5267368 -410.5308 0 Loop time of 0.0317531 on 1 procs for 13 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.52864415 -410.53080312 -410.53080312 Force two-norm initial, final = 0.412139 0.0721062 Force max component initial, final = 0.365619 0.0544886 Final line search alpha, max atom move = 1.39264e-06 7.58832e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024395 | 0.024395 | 0.024395 | 0.0 | 76.83 Neigh | 0.0037849 | 0.0037849 | 0.0037849 | 0.0 | 11.92 Comm | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002497 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 9 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 : 33335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33335 -410.54892 -410.54892 -93.395586 128.64164 -183.20266 -225.62574 -410.54892 0 33338 -410.54898 -410.54898 60.4271 99.253822 27.225128 54.802351 -410.54898 0 Loop time of 0.022701 on 1 procs for 3 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.548916722 -410.548976613 -410.548976613 Force two-norm initial, final = 0.291756 0.143879 Force max component initial, final = 0.193305 0.0850171 Final line search alpha, max atom move = 4.48697e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018932 | 0.018932 | 0.018932 | 0.0 | 83.40 Neigh | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 5.07 Comm | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.00194 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 33338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33338 -410.5555 -410.5555 88.973341 385.26646 -169.48025 51.133805 -410.5555 0 33341 -410.55555 -410.55555 80.627219 125.07516 37.696261 79.110235 -410.55555 0 Loop time of 0.023731 on 1 procs for 3 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.555498025 -410.555554415 -410.555554415 Force two-norm initial, final = 0.377526 0.165822 Force max component initial, final = 0.33004 0.107124 Final line search alpha, max atom move = 2.90224e-07 3.10898e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020822 | 0.020822 | 0.020822 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002203 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 33341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33341 -410.54469 -410.54469 264.50409 550.85421 -97.199566 339.85761 -410.54469 0 33342 -410.54469 -410.54469 264.50409 550.85421 -97.199566 339.85761 -410.54469 0 Loop time of 0.0199749 on 1 procs for 1 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.544690923 -410.544690923 -410.544690923 Force two-norm initial, final = 0.561898 0.561898 Force max component initial, final = 0.471894 0.471894 Final line search alpha, max atom move = 2.02095e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017563 | 0.017563 | 0.017563 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001835 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 33342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33342 -410.51161 -410.51161 570.10342 1021.4338 -175.96303 864.83946 -410.51161 0 33353 -410.51263 -410.51263 100.88132 199.93195 -22.282473 124.99449 -410.51263 0 Loop time of 0.032949 on 1 procs for 11 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.51160773 -410.5126345 -410.5126345 Force two-norm initial, final = 1.16546 0.207654 Force max component initial, final = 0.87502 0.171256 Final line search alpha, max atom move = 2.74627e-07 4.70317e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022886 | 0.022886 | 0.022886 | 0.0 | 69.46 Neigh | 0.0064723 | 0.0064723 | 0.0064723 | 0.0 | 19.64 Comm | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002323 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 13 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 : 33353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33353 -410.45775 -410.45775 470.67121 593.97998 -56.733326 874.76699 -410.45775 0 33375 -410.46094 -410.46094 18.683513 -23.581193 51.190964 28.440767 -410.46094 0 Loop time of 0.0475609 on 1 procs for 22 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457751868 -410.46094432 -410.46094432 Force two-norm initial, final = 0.934889 0.0680157 Force max component initial, final = 0.749625 0.0438931 Final line search alpha, max atom move = 1.9845e-06 8.71061e-08 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035357 | 0.035357 | 0.035357 | 0.0 | 74.34 Neigh | 0.0069141 | 0.0069141 | 0.0069141 | 0.0 | 14.54 Comm | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.00363 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33375 -410.38799 -410.38799 399.62991 210.38583 44.307075 944.19684 -410.38799 0 33392 -410.39214 -410.39214 26.911759 23.278516 -19.011358 76.468119 -410.39214 0 Loop time of 0.038049 on 1 procs for 17 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.387988153 -410.392141797 -410.392141797 Force two-norm initial, final = 0.877191 0.0979501 Force max component initial, final = 0.809379 0.0655438 Final line search alpha, max atom move = 1.16401e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02628 | 0.02628 | 0.02628 | 0.0 | 69.07 Neigh | 0.0073998 | 0.0073998 | 0.0073998 | 0.0 | 19.45 Comm | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002891 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 33392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33392 -410.30448 -410.30448 396.00809 73.71656 -3.6927532 1118.0005 -410.30448 0 33400 -410.30972 -410.30972 -7.0076499 55.537334 40.474583 -117.03487 -410.30972 0 33435 -410.31253 -410.31253 42.187388 89.574483 13.325968 23.661712 -410.31253 0 Loop time of 0.090656 on 1 procs for 43 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.30448447 -410.312531144 -410.312531144 Force two-norm initial, final = 1.02402 0.10088 Force max component initial, final = 0.958627 0.0768412 Final line search alpha, max atom move = 9.92878e-07 7.62939e-08 Iterations, force evaluations = 43 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072507 | 0.072507 | 0.072507 | 0.0 | 79.98 Neigh | 0.0069232 | 0.0069232 | 0.0069232 | 0.0 | 7.64 Comm | 0.0029683 | 0.0029683 | 0.0029683 | 0.0 | 3.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.12 Other | | 0.008126 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33435 -410.21893 -410.21893 385.73405 -19.549029 53.476673 1123.2745 -410.21893 0 33457 -410.22595 -410.22595 123.46472 79.67646 206.11068 84.607007 -410.22595 0 Loop time of 0.0593569 on 1 procs for 22 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.218929925 -410.225954633 -410.225954633 Force two-norm initial, final = 1.01401 0.245256 Force max component initial, final = 0.963416 0.176833 Final line search alpha, max atom move = 1.07861e-07 1.90735e-08 Iterations, force evaluations = 22 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042208 | 0.042208 | 0.042208 | 0.0 | 71.11 Neigh | 0.009856 | 0.009856 | 0.009856 | 0.0 | 16.60 Comm | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.005092 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33457 -410.13077 -410.13077 458.87522 -122.05184 268.8497 1229.8278 -410.13077 0 33477 -410.13864 -410.13864 129.73672 220.14004 95.794524 73.275601 -410.13864 0 Loop time of 0.045598 on 1 procs for 20 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.130769047 -410.138638325 -410.138638325 Force two-norm initial, final = 1.15905 0.227334 Force max component initial, final = 1.05504 0.18899 Final line search alpha, max atom move = 1.75145e-07 3.31005e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031279 | 0.031279 | 0.031279 | 0.0 | 68.60 Neigh | 0.0091298 | 0.0091298 | 0.0091298 | 0.0 | 20.02 Comm | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003444 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33477 -410.04815 -410.04815 472.2679 29.328679 168.9967 1218.4783 -410.04815 0 33500 -410.05597 -410.05597 -21.406992 -46.593121 -44.756232 27.128377 -410.05597 0 33525 -410.05739 -410.05739 110.20231 193.0558 5.7577202 131.79341 -410.05739 0 Loop time of 0.0888269 on 1 procs for 48 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.048149946 -410.057387926 -410.057387926 Force two-norm initial, final = 1.10239 0.225126 Force max component initial, final = 1.04563 0.165773 Final line search alpha, max atom move = 2.30115e-07 3.8147e-08 Iterations, force evaluations = 48 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067213 | 0.067213 | 0.067213 | 0.0 | 75.67 Neigh | 0.011532 | 0.011532 | 0.011532 | 0.0 | 12.98 Comm | 0.0030375 | 0.0030375 | 0.0030375 | 0.0 | 3.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.09 Other | | 0.006946 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 33525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33525 -409.97967 -409.97967 475.28932 109.66385 76.559964 1239.6441 -409.97967 0 33592 -409.99475 -409.99475 59.597766 39.0452 27.542874 112.20523 -409.99475 0 Loop time of 0.102104 on 1 procs for 67 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.979670505 -409.994745484 -409.994745484 Force two-norm initial, final = 1.10587 0.119563 Force max component initial, final = 1.06418 0.0963138 Final line search alpha, max atom move = 6.65054e-07 6.40539e-08 Iterations, force evaluations = 67 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062659 | 0.062659 | 0.062659 | 0.0 | 61.37 Neigh | 0.028754 | 0.028754 | 0.028754 | 0.0 | 28.16 Comm | 0.0041339 | 0.0041339 | 0.0041339 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.07 Other | | 0.006486 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33592 -409.93784 -409.93784 405.51817 48.690811 79.294912 1088.5688 -409.93784 0 33600 -409.94089 -409.94089 -478.35995 -673.13295 -646.48236 -115.46454 -409.94089 0 33605 -409.94131 -409.94131 60.635949 62.389127 52.533656 66.985066 -409.94131 0 Loop time of 0.0399661 on 1 procs for 13 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.937842578 -409.941309379 -409.941309379 Force two-norm initial, final = 0.972652 0.119158 Force max component initial, final = 0.934879 0.0575199 Final line search alpha, max atom move = 4.9975e-07 2.87456e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025797 | 0.025797 | 0.025797 | 0.0 | 64.55 Neigh | 0.0097172 | 0.0097172 | 0.0097172 | 0.0 | 24.31 Comm | 0.001591 | 0.001591 | 0.001591 | 0.0 | 3.98 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.00281 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33605 -409.89988 -409.89988 322.87437 47.385565 77.938056 843.2995 -409.89988 0 33625 -409.90229 -409.90229 22.421296 30.159663 21.502595 15.601628 -409.90229 0 Loop time of 0.043493 on 1 procs for 20 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.899875763 -409.902288411 -409.902288411 Force two-norm initial, final = 0.746104 0.0836821 Force max component initial, final = 0.724487 0.0259194 Final line search alpha, max atom move = 1.47176e-06 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02905 | 0.02905 | 0.02905 | 0.0 | 66.79 Neigh | 0.009938 | 0.009938 | 0.009938 | 0.0 | 22.85 Comm | 0.0016117 | 0.0016117 | 0.0016117 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.002854 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 24 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 : 33625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33625 -409.87296 -409.87296 185.36556 -47.635657 23.66369 580.06864 -409.87296 0 33668 -409.8768 -409.8768 31.708688 29.499749 43.17481 22.451505 -409.8768 0 Loop time of 0.0627511 on 1 procs for 43 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.872964504 -409.876803 -409.876803 Force two-norm initial, final = 0.518912 0.0700379 Force max component initial, final = 0.498478 0.0371091 Final line search alpha, max atom move = 2.07136e-06 7.68665e-08 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04579 | 0.04579 | 0.04579 | 0.0 | 72.97 Neigh | 0.0099008 | 0.0099008 | 0.0099008 | 0.0 | 15.78 Comm | 0.0022244 | 0.0022244 | 0.0022244 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.08 Other | | 0.004783 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 33668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33668 -409.85771 -409.85771 104.55649 -91.129117 29.062329 375.73626 -409.85771 0 33672 -409.85777 -409.85777 105.41064 75.253704 69.33609 171.64212 -409.85777 0 Loop time of 0.0197511 on 1 procs for 4 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.857708127 -409.857770763 -409.857770763 Force two-norm initial, final = 0.347372 0.195657 Force max component initial, final = 0.322937 0.147503 Final line search alpha, max atom move = 2.37675e-07 3.50577e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01612 | 0.01612 | 0.01612 | 0.0 | 81.61 Neigh | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 7.59 Comm | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001506 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33672 -409.84572 -409.84572 128.60709 -38.072021 49.921394 373.97191 -409.84572 0 33673 -409.84572 -409.84572 128.60709 -38.072021 49.921394 373.97191 -409.84572 0 Loop time of 0.0195889 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.845723803 -409.845723803 -409.845723803 Force two-norm initial, final = 0.352468 0.352468 Force max component initial, final = 0.321421 0.321421 Final line search alpha, max atom move = 5.93411e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016603 | 0.016603 | 0.016603 | 0.0 | 84.76 Neigh | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 3.81 Comm | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001642 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 33673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33673 -409.84026 -409.84026 131.30108 -98.842197 33.826779 458.91867 -409.84026 0 33682 -409.84129 -409.84129 63.111894 -4.5240036 61.053435 132.80625 -409.84129 0 Loop time of 0.035068 on 1 procs for 9 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.840259303 -409.841291909 -409.841291909 Force two-norm initial, final = 0.432147 0.153498 Force max component initial, final = 0.394431 0.114139 Final line search alpha, max atom move = 3.34216e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026224 | 0.026224 | 0.026224 | 0.0 | 74.78 Neigh | 0.0046489 | 0.0046489 | 0.0046489 | 0.0 | 13.26 Comm | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002952 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33682 -409.84212 -409.84212 62.347584 13.564267 53.973486 119.505 -409.84212 0 33683 -409.84212 -409.84212 62.347584 13.564267 53.973486 119.505 -409.84212 0 Loop time of 0.0155189 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.842120558 -409.842120558 -409.842120558 Force two-norm initial, final = 0.143897 0.143897 Force max component initial, final = 0.102721 0.102721 Final line search alpha, max atom move = 3.71366e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01303 | 0.01303 | 0.01303 | 0.0 | 83.96 Neigh | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 4.91 Comm | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.13 Other | | 0.001238 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 33683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33683 -409.84888 -409.84888 60.119328 107.70543 55.360492 17.292057 -409.84888 0 33684 -409.84888 -409.84888 60.119328 107.70543 55.360492 17.292057 -409.84888 0 Loop time of 0.0166051 on 1 procs for 1 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.848876191 -409.848876191 -409.848876191 Force two-norm initial, final = 0.144322 0.144322 Force max component initial, final = 0.0925783 0.0925783 Final line search alpha, max atom move = 4.12051e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01451 | 0.01451 | 0.01451 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001597 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33684 -409.86156 -409.86156 35.959716 244.16229 59.613965 -195.8971 -409.86156 0 33700 -409.86262 -409.86262 -120.97115 -140.71385 -133.96165 -88.23794 -409.86262 0 33714 -409.86298 -409.86298 14.161993 2.9158472 26.834584 12.735549 -409.86298 0 Loop time of 0.0599051 on 1 procs for 30 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 = -409.861564815 -409.862977727 -409.862977727 Force two-norm initial, final = 0.303742 0.0449809 Force max component initial, final = 0.20987 0.0230661 Final line search alpha, max atom move = 3.30762e-06 7.62939e-08 Iterations, force evaluations = 30 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038145 | 0.038145 | 0.038145 | 0.0 | 63.68 Neigh | 0.015261 | 0.015261 | 0.015261 | 0.0 | 25.48 Comm | 0.0024288 | 0.0024288 | 0.0024288 | 0.0 | 4.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.003997 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 34 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 : 33714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33714 -409.88231 -409.88231 -64.131397 132.18867 24.240523 -348.82339 -409.88231 0 33727 -409.88285 -409.88285 14.787225 -15.821171 -30.273662 90.456508 -409.88285 0 Loop time of 0.0310261 on 1 procs for 13 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.882311849 -409.882849528 -409.882849528 Force two-norm initial, final = 0.330983 0.0947652 Force max component initial, final = 0.299827 0.0777643 Final line search alpha, max atom move = 9.81092e-07 7.62939e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024454 | 0.024454 | 0.024454 | 0.0 | 78.82 Neigh | 0.0030401 | 0.0030401 | 0.0030401 | 0.0 | 9.80 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.002455 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 33727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33727 -409.90957 -409.90957 -142.78085 60.559 -47.549454 -441.35209 -409.90957 0 33767 -409.91124 -409.91124 13.228195 -10.398648 35.948222 14.135009 -409.91124 0 Loop time of 0.073101 on 1 procs for 40 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90957091 -409.91123691 -409.91123691 Force two-norm initial, final = 0.414984 0.0416904 Force max component initial, final = 0.37933 0.0308925 Final line search alpha, max atom move = 0.0404628 0.00125 Iterations, force evaluations = 40 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056933 | 0.056933 | 0.056933 | 0.0 | 77.88 Neigh | 0.0076318 | 0.0076318 | 0.0076318 | 0.0 | 10.44 Comm | 0.0024645 | 0.0024645 | 0.0024645 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.09 Other | | 0.006005 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 33767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33767 -409.94801 -409.94801 -241.64624 -8.2338836 -4.1589126 -712.54592 -409.94801 0 33774 -409.94953 -409.94953 129.15157 163.13241 168.88793 55.434368 -409.94953 0 Loop time of 0.0312831 on 1 procs for 7 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.948005253 -409.949528046 -409.949528046 Force two-norm initial, final = 0.63664 0.218101 Force max component initial, final = 0.612308 0.145081 Final line search alpha, max atom move = 2.52818e-07 3.66791e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023787 | 0.023787 | 0.023787 | 0.0 | 76.04 Neigh | 0.0037217 | 0.0037217 | 0.0037217 | 0.0 | 11.90 Comm | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002698 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 33774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33774 -409.99594 -409.99594 -194.68478 125.66159 107.17257 -816.8885 -409.99594 0 33793 -410.00191 -410.00191 72.091695 179.13174 -21.930597 59.073946 -410.00191 0 Loop time of 0.0383301 on 1 procs for 19 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.995941297 -410.001905425 -410.001905425 Force two-norm initial, final = 0.759584 0.175407 Force max component initial, final = 0.701745 0.153829 Final line search alpha, max atom move = 2.47983e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027145 | 0.027145 | 0.027145 | 0.0 | 70.82 Neigh | 0.0070803 | 0.0070803 | 0.0070803 | 0.0 | 18.47 Comm | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002676 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 17 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 : 33793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33793 -410.06119 -410.06119 -282.09281 194.52188 -104.36854 -936.43176 -410.06119 0 33800 -410.06533 -410.06533 66.825131 48.577402 -106.83362 258.73161 -410.06533 0 33823 -410.06891 -410.06891 102.67113 143.4201 61.655035 102.93825 -410.06891 0 Loop time of 0.059773 on 1 procs for 30 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 = -410.061194219 -410.068914722 -410.068914722 Force two-norm initial, final = 0.863152 0.167131 Force max component initial, final = 0.804174 0.123083 Final line search alpha, max atom move = 3.09928e-07 3.8147e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040697 | 0.040697 | 0.040697 | 0.0 | 68.09 Neigh | 0.012357 | 0.012357 | 0.012357 | 0.0 | 20.67 Comm | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 3.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.004406 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 33823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33823 -410.1391 -410.1391 -246.00565 252.21289 -28.137359 -962.09247 -410.1391 0 33832 -410.14293 -410.14293 5.967954 37.657406 -24.359896 4.6063525 -410.14293 0 Loop time of 0.030875 on 1 procs for 9 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.139104076 -410.142932106 -410.142932106 Force two-norm initial, final = 0.894105 0.119012 Force max component initial, final = 0.825853 0.0373231 Final line search alpha, max atom move = 5.90378e-07 2.20347e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024332 | 0.024332 | 0.024332 | 0.0 | 78.81 Neigh | 0.0029032 | 0.0029032 | 0.0029032 | 0.0 | 9.40 Comm | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002585 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 33832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33832 -410.21315 -410.21315 -337.84308 141.41796 -108.50151 -1046.4457 -410.21315 0 33892 -410.23017 -410.23017 114.10659 289.80917 177.08025 -124.56966 -410.23017 0 Loop time of 0.0968459 on 1 procs for 60 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.213146366 -410.2301748 -410.2301748 Force two-norm initial, final = 0.960785 0.31277 Force max component initial, final = 0.898024 0.248511 Final line search alpha, max atom move = 9.47414e-08 2.35443e-08 Iterations, force evaluations = 60 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065117 | 0.065117 | 0.065117 | 0.0 | 67.24 Neigh | 0.020794 | 0.020794 | 0.020794 | 0.0 | 21.47 Comm | 0.0037756 | 0.0037756 | 0.0037756 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.08 Other | | 0.007079 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 33892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33892 -410.30623 -410.30623 -269.04658 311.15303 120.34711 -1238.6399 -410.30623 0 33900 -410.31055 -410.31055 -15.145106 9.395349 -43.536105 -11.294562 -410.31055 0 33916 -410.31238 -410.31238 69.920946 77.897809 70.076389 61.78864 -410.31238 0 Loop time of 0.0406761 on 1 procs for 24 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.306228392 -410.31237949 -410.31237949 Force two-norm initial, final = 1.13761 0.139936 Force max component initial, final = 1.0624 0.0667627 Final line search alpha, max atom move = 3.8324e-07 2.55861e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030648 | 0.030648 | 0.030648 | 0.0 | 75.35 Neigh | 0.0054078 | 0.0054078 | 0.0054078 | 0.0 | 13.29 Comm | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 3.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.00315 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 33916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33916 -410.3844 -410.3844 -355.97237 -66.47988 41.019524 -1042.4568 -410.3844 0 33937 -410.38951 -410.38951 58.709018 22.967021 51.329279 101.83075 -410.38951 0 Loop time of 0.0428391 on 1 procs for 21 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.384399677 -410.38951051 -410.38951051 Force two-norm initial, final = 0.932506 0.130829 Force max component initial, final = 0.893795 0.087332 Final line search alpha, max atom move = 3.91653e-07 3.42039e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02981 | 0.02981 | 0.02981 | 0.0 | 69.59 Neigh | 0.0082059 | 0.0082059 | 0.0082059 | 0.0 | 19.16 Comm | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003206 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 33937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33937 -410.44928 -410.44928 -385.60018 -300.08801 49.925425 -906.63797 -410.44928 0 33976 -410.46212 -410.46212 129.71921 238.46533 33.125223 117.56708 -410.46212 0 Loop time of 0.0729649 on 1 procs for 39 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.449284729 -410.462123846 -410.462123846 Force two-norm initial, final = 0.858205 0.239336 Force max component initial, final = 0.777054 0.2043 Final line search alpha, max atom move = 1.47598e-07 3.01543e-08 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046781 | 0.046781 | 0.046781 | 0.0 | 64.11 Neigh | 0.017886 | 0.017886 | 0.017886 | 0.0 | 24.51 Comm | 0.0028841 | 0.0028841 | 0.0028841 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.08 Other | | 0.005355 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 33976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33976 -410.50975 -410.50975 -311.28192 -232.17806 75.105601 -776.7733 -410.50975 0 33983 -410.51325 -410.51325 319.15361 529.98422 229.1736 198.30301 -410.51325 0 Loop time of 0.023634 on 1 procs for 7 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.509745357 -410.513251275 -410.513251275 Force two-norm initial, final = 0.745037 0.536544 Force max component initial, final = 0.665431 0.453913 Final line search alpha, max atom move = 3.48566e-08 1.58219e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018035 | 0.018035 | 0.018035 | 0.0 | 76.31 Neigh | 0.002907 | 0.002907 | 0.002907 | 0.0 | 12.30 Comm | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001848 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 33983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33983 -410.54145 -410.54145 -36.720666 6.8462606 329.24269 -446.25095 -410.54145 0 34000 -410.54726 -410.54726 91.503075 472.18998 151.35182 -349.03256 -410.54726 0 34035 -410.55322 -410.55322 352.21962 480.78055 200.48158 375.39672 -410.55322 0 Loop time of 0.0873079 on 1 procs for 52 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.541453954 -410.553216388 -410.553216388 Force two-norm initial, final = 0.524748 0.553285 Force max component initial, final = 0.382102 0.411568 Final line search alpha, max atom move = 2.70742e-08 1.11429e-08 Iterations, force evaluations = 52 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058559 | 0.058559 | 0.058559 | 0.0 | 67.07 Neigh | 0.018701 | 0.018701 | 0.018701 | 0.0 | 21.42 Comm | 0.0035841 | 0.0035841 | 0.0035841 | 0.0 | 4.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.08 Other | | 0.006366 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34035 -410.56339 -410.56339 134.76192 -8.4556179 388.50677 24.234595 -410.56339 0 34036 -410.56339 -410.56339 134.76192 -8.4556179 388.50677 24.234595 -410.56339 0 Loop time of 0.0174952 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.563390897 -410.563390897 -410.563390897 Force two-norm initial, final = 0.35263 0.35263 Force max component initial, final = 0.332534 0.332534 Final line search alpha, max atom move = 5.73579e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015335 | 0.015335 | 0.015335 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001646 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34036 -410.55368 -410.55368 114.0124 -338.0753 643.38753 36.72495 -410.55368 0 34048 -410.55441 -410.55441 61.572789 202.35925 13.086606 -30.727486 -410.55441 0 Loop time of 0.0339911 on 1 procs for 12 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.553681561 -410.554405858 -410.554405858 Force two-norm initial, final = 0.631739 0.186899 Force max component initial, final = 0.550694 0.173296 Final line search alpha, max atom move = 2.19628e-07 3.80606e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02735 | 0.02735 | 0.02735 | 0.0 | 80.46 Neigh | 0.0024648 | 0.0024648 | 0.0024648 | 0.0 | 7.25 Comm | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.003023 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 34048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34048 -410.53058 -410.53058 234.55652 58.352347 327.94758 317.36963 -410.53058 0 34054 -410.53059 -410.53059 162.7959 3.5355439 247.89392 236.95824 -410.53059 0 Loop time of 0.033803 on 1 procs for 6 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.530582108 -410.530590731 -410.530590731 Force two-norm initial, final = 0.406639 0.310505 Force max component initial, final = 0.28071 0.212193 Final line search alpha, max atom move = 8.98875e-08 1.90735e-08 Iterations, force evaluations = 6 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023937 | 0.023937 | 0.023937 | 0.0 | 70.81 Neigh | 0.0058253 | 0.0058253 | 0.0058253 | 0.0 | 17.23 Comm | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002755 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34054 -410.55616 -410.55616 -86.014767 -84.590877 48.313525 -221.76695 -410.55616 0 34056 -410.55619 -410.55619 65.466358 57.777922 122.26363 16.357524 -410.55619 0 Loop time of 0.0156889 on 1 procs for 2 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.556163428 -410.556188736 -410.556188736 Force two-norm initial, final = 0.21994 0.137824 Force max component initial, final = 0.189833 0.104644 Final line search alpha, max atom move = 3.23533e-07 3.38559e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013171 | 0.013171 | 0.013171 | 0.0 | 83.95 Neigh | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 4.63 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001309 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 34056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34056 -410.52913 -410.52913 419.08804 116.65724 512.9858 627.62107 -410.52913 0 34064 -410.52988 -410.52988 44.002447 55.372862 79.871014 -3.2365358 -410.52988 0 Loop time of 0.02596 on 1 procs for 8 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.52913034 -410.529882093 -410.529882093 Force two-norm initial, final = 0.712362 0.104916 Force max component initial, final = 0.537186 0.0683712 Final line search alpha, max atom move = 1.02202e-06 6.98764e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020614 | 0.020614 | 0.020614 | 0.0 | 79.41 Neigh | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 8.56 Comm | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002254 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 34064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34064 -410.49873 -410.49873 483.78759 193.12934 472.18888 786.04454 -410.49873 0 34072 -410.50046 -410.50046 64.382876 -29.763445 38.471819 184.44025 -410.50046 0 Loop time of 0.028007 on 1 procs for 8 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.49873062 -410.500458789 -410.500458789 Force two-norm initial, final = 0.822177 0.203839 Force max component initial, final = 0.672969 0.157922 Final line search alpha, max atom move = 2.41556e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020378 | 0.020378 | 0.020378 | 0.0 | 72.76 Neigh | 0.0044425 | 0.0044425 | 0.0044425 | 0.0 | 15.86 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002147 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 34072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34072 -410.47009 -410.47009 510.49508 110.73772 390.08463 1030.6629 -410.47009 0 34081 -410.47268 -410.47268 97.362126 137.6188 104.38822 50.079367 -410.47268 0 Loop time of 0.0309489 on 1 procs for 9 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470092704 -410.472683005 -410.472683005 Force two-norm initial, final = 0.961574 0.186 Force max component initial, final = 0.882682 0.117917 Final line search alpha, max atom move = 2.73003e-07 3.21918e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020775 | 0.020775 | 0.020775 | 0.0 | 67.13 Neigh | 0.0067244 | 0.0067244 | 0.0067244 | 0.0 | 21.73 Comm | 0.001178 | 0.001178 | 0.001178 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002244 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 14 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 : 34081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34081 -410.44593 -410.44593 498.97728 250.74169 393.9771 852.21305 -410.44593 0 34087 -410.44796 -410.44796 400.72908 262.47597 436.85727 502.854 -410.44796 0 Loop time of 0.0274119 on 1 procs for 6 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445930668 -410.447956801 -410.447956801 Force two-norm initial, final = 0.844932 0.638513 Force max component initial, final = 0.730094 0.430751 Final line search alpha, max atom move = 2.10284e-08 9.05801e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020632 | 0.020632 | 0.020632 | 0.0 | 75.27 Neigh | 0.003562 | 0.003562 | 0.003562 | 0.0 | 12.99 Comm | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.002255 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 34087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34087 -410.4282 -410.4282 724.84688 348.71208 649.22008 1176.6085 -410.4282 0 34097 -410.42971 -410.42971 16.828024 -19.918583 4.2780746 66.124582 -410.42971 0 Loop time of 0.031224 on 1 procs for 10 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.428199108 -410.429707916 -410.429707916 Force two-norm initial, final = 1.19642 0.139801 Force max component initial, final = 1.00811 0.0566591 Final line search alpha, max atom move = 3.70111e-07 2.09702e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021385 | 0.021385 | 0.021385 | 0.0 | 68.49 Neigh | 0.0063751 | 0.0063751 | 0.0063751 | 0.0 | 20.42 Comm | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002254 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 34097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34097 -410.41685 -410.41685 247.77979 31.384321 142.40815 569.54691 -410.41685 0 34098 -410.41685 -410.41685 247.77979 31.384321 142.40815 569.54691 -410.41685 0 Loop time of 0.0150909 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.416845458 -410.416845458 -410.416845458 Force two-norm initial, final = 0.540063 0.540063 Force max component initial, final = 0.488237 0.488237 Final line search alpha, max atom move = 3.9066e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012624 | 0.012624 | 0.012624 | 0.0 | 83.65 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.84 Comm | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001236 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 34098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34098 -410.41363 -410.41363 380.56609 66.767166 196.23776 878.69334 -410.41363 0 34100 -410.41378 -410.41378 -48.537024 35.12657 11.063632 -191.80127 -410.41378 0 34124 -410.41844 -410.41844 80.23027 85.195936 83.773114 71.721759 -410.41844 0 Loop time of 0.0550811 on 1 procs for 26 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.413634361 -410.418442833 -410.418442833 Force two-norm initial, final = 0.806537 0.143491 Force max component initial, final = 0.753249 0.0730538 Final line search alpha, max atom move = 4.05801e-07 2.96453e-08 Iterations, force evaluations = 26 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03515 | 0.03515 | 0.03515 | 0.0 | 63.82 Neigh | 0.013846 | 0.013846 | 0.013846 | 0.0 | 25.14 Comm | 0.0022016 | 0.0022016 | 0.0022016 | 0.0 | 4.00 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.003818 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 34124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34124 -410.42578 -410.42578 99.988719 104.18499 52.100402 143.68077 -410.42578 0 34125 -410.42578 -410.42578 99.988719 104.18499 52.100402 143.68077 -410.42578 0 Loop time of 0.0157681 on 1 procs for 1 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.425776249 -410.425776249 -410.425776249 Force two-norm initial, final = 0.184377 0.184377 Force max component initial, final = 0.123199 0.123199 Final line search alpha, max atom move = 3.09636e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013187 | 0.013187 | 0.013187 | 0.0 | 83.63 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 4.95 Comm | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001313 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 34125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34125 -410.44077 -410.44077 14.249684 87.92148 -57.882518 12.710091 -410.44077 0 34132 -410.44155 -410.44155 32.800911 25.525242 25.217734 47.659759 -410.44155 0 Loop time of 0.0299039 on 1 procs for 7 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440774355 -410.441549823 -410.441549823 Force two-norm initial, final = 0.166773 0.0804975 Force max component initial, final = 0.0753884 0.0408657 Final line search alpha, max atom move = 1.86694e-06 7.62939e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022765 | 0.022765 | 0.022765 | 0.0 | 76.13 Neigh | 0.0034242 | 0.0034242 | 0.0034242 | 0.0 | 11.45 Comm | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002656 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 34132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34132 -410.4616 -410.4616 -152.49715 -36.114771 -158.55632 -262.82036 -410.4616 0 34139 -410.46237 -410.46237 114.31611 75.718974 250.06741 17.161958 -410.46237 0 Loop time of 0.022398 on 1 procs for 7 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.461601591 -410.46236617 -410.46236617 Force two-norm initial, final = 0.288441 0.230803 Force max component initial, final = 0.22535 0.214408 Final line search alpha, max atom move = 1.57377e-07 3.37428e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017159 | 0.017159 | 0.017159 | 0.0 | 76.61 Neigh | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 12.60 Comm | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001659 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 34139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34139 -410.48447 -410.48447 -144.2028 -26.983421 5.896409 -411.52139 -410.48447 0 34142 -410.48455 -410.48455 26.725901 30.294328 39.414531 10.468845 -410.48455 0 Loop time of 0.0189471 on 1 procs for 3 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.484465393 -410.484545754 -410.484545754 Force two-norm initial, final = 0.375886 0.133521 Force max component initial, final = 0.35278 0.0414949 Final line search alpha, max atom move = 5.64597e-07 2.34279e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015978 | 0.015978 | 0.015978 | 0.0 | 84.33 Neigh | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 4.46 Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001494 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 34142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34142 -410.50501 -410.50501 -265.95435 -98.054672 -240.03755 -459.77084 -410.50501 0 34150 -410.50838 -410.50838 80.186633 57.680927 228.31722 -45.438245 -410.50838 0 Loop time of 0.029366 on 1 procs for 8 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505014815 -410.508376322 -410.508376322 Force two-norm initial, final = 0.524377 0.226864 Force max component initial, final = 0.394093 0.195684 Final line search alpha, max atom move = 1.94942e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022038 | 0.022038 | 0.022038 | 0.0 | 75.04 Neigh | 0.0040309 | 0.0040309 | 0.0040309 | 0.0 | 13.73 Comm | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002271 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 34150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34150 -410.5294 -410.5294 -215.57463 -62.677797 -79.160059 -504.88602 -410.5294 0 34159 -410.5314 -410.5314 54.007946 27.064679 11.967368 122.99179 -410.5314 0 Loop time of 0.0336208 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.529398515 -410.531404047 -410.531404047 Force two-norm initial, final = 0.471445 0.128801 Force max component initial, final = 0.43265 0.105402 Final line search alpha, max atom move = 3.97643e-07 4.19125e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023647 | 0.023647 | 0.023647 | 0.0 | 70.33 Neigh | 0.0062807 | 0.0062807 | 0.0062807 | 0.0 | 18.68 Comm | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002449 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 34159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34159 -410.55065 -410.55065 -190.49456 -25.247202 -296.86974 -249.36674 -410.55065 0 34168 -410.55166 -410.55166 10.424726 4.7683254 -53.859147 80.365001 -410.55166 0 Loop time of 0.0250051 on 1 procs for 9 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.550645886 -410.551658567 -410.551658567 Force two-norm initial, final = 0.352379 0.109581 Force max component initial, final = 0.254345 0.0688511 Final line search alpha, max atom move = 7.93317e-07 5.46207e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019176 | 0.019176 | 0.019176 | 0.0 | 76.69 Neigh | 0.0031915 | 0.0031915 | 0.0031915 | 0.0 | 12.76 Comm | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001764 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 34168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34168 -410.56489 -410.56489 -106.34037 121.41762 -326.06264 -114.3761 -410.56489 0 34170 -410.56495 -410.56495 116.51555 208.84197 26.08352 114.62116 -410.56495 0 Loop time of 0.015537 on 1 procs for 2 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.56488979 -410.564951774 -410.564951774 Force two-norm initial, final = 0.323219 0.219356 Force max component initial, final = 0.279316 0.178861 Final line search alpha, max atom move = 1.74945e-07 3.12909e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013861 | 0.013861 | 0.013861 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001234 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 34170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34170 -410.56593 -410.56593 178.34597 536.01688 -175.00828 174.0293 -410.56593 0 34173 -410.56603 -410.56603 100.41288 171.18239 30.239592 99.816645 -410.56603 0 Loop time of 0.020237 on 1 procs for 3 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 = -410.565930387 -410.566031917 -410.566031917 Force two-norm initial, final = 0.510374 0.18562 Force max component initial, final = 0.459096 0.146586 Final line search alpha, max atom move = 2.07119e-07 3.03608e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01786 | 0.01786 | 0.01786 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001785 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 34173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34173 -410.54898 -410.54898 333.25815 657.12819 -96.80256 439.44882 -410.54898 0 34174 -410.54898 -410.54898 333.25815 657.12819 -96.80256 439.44882 -410.54898 0 Loop time of 0.0200288 on 1 procs for 1 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 = -410.548984629 -410.548984629 -410.548984629 Force two-norm initial, final = 0.690774 0.690774 Force max component initial, final = 0.562858 0.562858 Final line search alpha, max atom move = 1.69434e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017614 | 0.017614 | 0.017614 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001835 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 34174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34174 -410.50895 -410.50895 685.92684 1175.5049 -166.61322 1048.8889 -410.50895 0 34188 -410.51206 -410.51206 154.31452 299.38567 -44.78427 208.34215 -410.51206 0 Loop time of 0.034014 on 1 procs for 14 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.508945754 -410.512064622 -410.512064622 Force two-norm initial, final = 1.38488 0.31797 Force max component initial, final = 1.00687 0.256421 Final line search alpha, max atom move = 1.20189e-07 3.08191e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025994 | 0.025994 | 0.025994 | 0.0 | 76.42 Neigh | 0.00424 | 0.00424 | 0.00424 | 0.0 | 12.47 Comm | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002604 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 34188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34188 -410.45177 -410.45177 557.80672 712.53047 -67.841441 1028.7311 -410.45177 0 34200 -410.45546 -410.45546 147.73346 55.208034 286.34325 101.64911 -410.45546 0 34201 -410.45546 -410.45546 147.73346 55.208034 286.34325 101.64911 -410.45546 0 Loop time of 0.0323989 on 1 procs for 13 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 = -410.451765748 -410.455462768 -410.455462768 Force two-norm initial, final = 1.10463 0.27041 Force max component initial, final = 0.881478 0.245529 Final line search alpha, max atom move = 1.25399e-07 3.0789e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02414 | 0.02414 | 0.02414 | 0.0 | 74.51 Neigh | 0.0047021 | 0.0047021 | 0.0047021 | 0.0 | 14.51 Comm | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 3.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002403 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 34201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34201 -410.37766 -410.37766 554.0865 289.72274 291.03762 1081.4992 -410.37766 0 34220 -410.38309 -410.38309 95.401158 19.283708 176.3556 90.564167 -410.38309 0 Loop time of 0.045424 on 1 procs for 19 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.377656249 -410.383089828 -410.383089828 Force two-norm initial, final = 1.04109 0.183662 Force max component initial, final = 0.926959 0.151209 Final line search alpha, max atom move = 2.5228e-07 3.8147e-08 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030771 | 0.030771 | 0.030771 | 0.0 | 67.74 Neigh | 0.0095499 | 0.0095499 | 0.0095499 | 0.0 | 21.02 Comm | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003371 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 34220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34220 -410.29314 -410.29314 483.00651 64.677612 206.85036 1177.4916 -410.29314 0 34252 -410.30117 -410.30117 24.127581 77.497959 -14.295734 9.1805199 -410.30117 0 Loop time of 0.0659962 on 1 procs for 32 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.293142894 -410.301171043 -410.301171043 Force two-norm initial, final = 1.07332 0.0817003 Force max component initial, final = 1.00958 0.0664869 Final line search alpha, max atom move = 1.1475e-06 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043467 | 0.043467 | 0.043467 | 0.0 | 65.86 Neigh | 0.014981 | 0.014981 | 0.014981 | 0.0 | 22.70 Comm | 0.0025485 | 0.0025485 | 0.0025485 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.004949 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 34252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34252 -410.20611 -410.20611 387.24583 -32.900661 41.112024 1153.5261 -410.20611 0 34278 -410.21277 -410.21277 10.702757 -8.4092763 -56.063195 96.580743 -410.21277 0 Loop time of 0.0576489 on 1 procs for 26 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.206108687 -410.21276536 -410.21276536 Force two-norm initial, final = 1.04074 0.13379 Force max component initial, final = 0.989378 0.0828251 Final line search alpha, max atom move = 4.60573e-07 3.8147e-08 Iterations, force evaluations = 26 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041327 | 0.041327 | 0.041327 | 0.0 | 71.69 Neigh | 0.0093658 | 0.0093658 | 0.0093658 | 0.0 | 16.25 Comm | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.09 Other | | 0.004761 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 34278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34278 -410.11725 -410.11725 361.96898 -206.34654 16.801975 1275.4515 -410.11725 0 34300 -410.12463 -410.12463 -63.069424 -128.24655 -153.58164 92.619917 -410.12463 0 34311 -410.12552 -410.12552 2.4678403 12.755452 -4.08616 -1.2657709 -410.12552 0 Loop time of 0.0651469 on 1 procs for 33 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.117251318 -410.12551734 -410.12551734 Force two-norm initial, final = 1.16754 0.0629383 Force max component initial, final = 1.0943 0.0149017 Final line search alpha, max atom move = 1.74174e-06 2.59549e-08 Iterations, force evaluations = 33 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046291 | 0.046291 | 0.046291 | 0.0 | 71.06 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 17.75 Comm | 0.0023553 | 0.0023553 | 0.0023553 | 0.0 | 3.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.10 Other | | 0.004848 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 34311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34311 -410.03555 -410.03555 363.80679 -165.82235 75.124314 1182.1184 -410.03555 0 34336 -410.0431 -410.0431 67.580401 95.10435 162.50067 -54.86382 -410.0431 0 Loop time of 0.0519719 on 1 procs for 25 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.035551504 -410.043096673 -410.043096673 Force two-norm initial, final = 1.08403 0.220503 Force max component initial, final = 1.01455 0.139517 Final line search alpha, max atom move = 1.24809e-07 1.74129e-08 Iterations, force evaluations = 25 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03533 | 0.03533 | 0.03533 | 0.0 | 67.98 Neigh | 0.010939 | 0.010939 | 0.010939 | 0.0 | 21.05 Comm | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003639 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 25 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 : 34336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34336 -409.96681 -409.96681 444.37159 25.704283 231.40173 1076.0088 -409.96681 0 34386 -409.97759 -409.97759 93.145049 39.939103 136.86461 102.63143 -409.97759 0 Loop time of 0.089278 on 1 procs for 50 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.966812384 -409.977594744 -409.977594744 Force two-norm initial, final = 0.982621 0.169525 Force max component initial, final = 0.923785 0.117543 Final line search alpha, max atom move = 3.22753e-07 3.79373e-08 Iterations, force evaluations = 50 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053321 | 0.053321 | 0.053321 | 0.0 | 59.72 Neigh | 0.026329 | 0.026329 | 0.026329 | 0.0 | 29.49 Comm | 0.0037549 | 0.0037549 | 0.0037549 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.08 Other | | 0.005806 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19467 ave 19467 max 19467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19467 Ave neighs/atom = 167.819 Neighbor list builds = 60 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 : 34386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34386 -409.91885 -409.91885 449.81384 48.891586 184.3552 1116.1947 -409.91885 0 34400 -409.92382 -409.92382 47.518999 103.24812 104.94549 -65.63661 -409.92382 0 34454 -409.92917 -409.92917 83.997226 80.505357 15.463662 156.02266 -409.92917 0 Loop time of 0.105961 on 1 procs for 68 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.918846067 -409.929169749 -409.929169749 Force two-norm initial, final = 1.01283 0.164361 Force max component initial, final = 0.958624 0.133989 Final line search alpha, max atom move = 2.42879e-07 3.25432e-08 Iterations, force evaluations = 68 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065507 | 0.065507 | 0.065507 | 0.0 | 61.82 Neigh | 0.02925 | 0.02925 | 0.02925 | 0.0 | 27.60 Comm | 0.0043287 | 0.0043287 | 0.0043287 | 0.0 | 4.09 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.08 Other | | 0.006776 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 34454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34454 -409.88849 -409.88849 345.31158 63.877686 30.389734 941.66733 -409.88849 0 34462 -409.89059 -409.89059 113.9931 106.59372 111.48346 123.90211 -409.89059 0 Loop time of 0.0364609 on 1 procs for 8 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.888485484 -409.890588767 -409.890588767 Force two-norm initial, final = 0.839982 0.192349 Force max component initial, final = 0.809024 0.106429 Final line search alpha, max atom move = 1.79212e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024731 | 0.024731 | 0.024731 | 0.0 | 67.83 Neigh | 0.007638 | 0.007638 | 0.007638 | 0.0 | 20.95 Comm | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.00273 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34462 -409.86158 -409.86158 265.98583 17.01533 99.126968 681.81519 -409.86158 0 34480 -409.86579 -409.86579 66.98157 63.009514 106.86413 31.071063 -409.86579 0 Loop time of 0.03721 on 1 procs for 18 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.861582235 -409.865786669 -409.865786669 Force two-norm initial, final = 0.616015 0.137404 Force max component initial, final = 0.585905 0.091853 Final line search alpha, max atom move = 3.60165e-07 3.30822e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024296 | 0.024296 | 0.024296 | 0.0 | 65.29 Neigh | 0.0090661 | 0.0090661 | 0.0090661 | 0.0 | 24.36 Comm | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.002372 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 24 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 : 34480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34480 -409.84715 -409.84715 120.25855 -76.403588 76.446819 360.73241 -409.84715 0 34489 -409.84789 -409.84789 41.227642 22.146595 24.215715 77.320616 -409.84789 0 Loop time of 0.0263822 on 1 procs for 9 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.847149596 -409.847891733 -409.847891733 Force two-norm initial, final = 0.33361 0.117837 Force max component initial, final = 0.31005 0.0664529 Final line search alpha, max atom move = 7.62131e-07 5.06458e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019898 | 0.019898 | 0.019898 | 0.0 | 75.42 Neigh | 0.0037394 | 0.0037394 | 0.0037394 | 0.0 | 14.17 Comm | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.05 Other | | 0.001835 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19451 ave 19451 max 19451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19451 Ave neighs/atom = 167.681 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 : 34489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34489 -409.83621 -409.83621 45.951606 -108.24474 -8.0367668 254.13632 -409.83621 0 34500 -409.83713 -409.83713 55.939275 106.08674 58.900017 2.8310634 -409.83713 0 34514 -409.83788 -409.83788 72.09412 73.816354 88.090324 54.375681 -409.83788 0 Loop time of 0.0442162 on 1 procs for 25 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.836212686 -409.837875454 -409.837875454 Force two-norm initial, final = 0.25644 0.134389 Force max component initial, final = 0.218447 0.0757207 Final line search alpha, max atom move = 3.94836e-07 2.98972e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031202 | 0.031202 | 0.031202 | 0.0 | 70.57 Neigh | 0.0081995 | 0.0081995 | 0.0081995 | 0.0 | 18.54 Comm | 0.0016758 | 0.0016758 | 0.0016758 | 0.0 | 3.79 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.003083 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 34514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34514 -409.83259 -409.83259 64.523943 4.6920184 65.736177 123.14363 -409.83259 0 34515 -409.83259 -409.83259 64.523943 4.6920184 65.736177 123.14363 -409.83259 0 Loop time of 0.016897 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.832589061 -409.832589061 -409.832589061 Force two-norm initial, final = 0.145858 0.145858 Force max component initial, final = 0.105848 0.105848 Final line search alpha, max atom move = 3.60394e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014114 | 0.014114 | 0.014114 | 0.0 | 83.53 Neigh | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 5.33 Comm | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001365 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 34515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34515 -409.83349 -409.83349 65.322193 25.765264 59.201102 111.00021 -409.83349 0 34516 -409.83349 -409.83349 65.322193 25.765264 59.201102 111.00021 -409.83349 0 Loop time of 0.0145872 on 1 procs for 1 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.833485868 -409.833485868 -409.833485868 Force two-norm initial, final = 0.137503 0.137503 Force max component initial, final = 0.09541 0.09541 Final line search alpha, max atom move = 3.99821e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012239 | 0.012239 | 0.012239 | 0.0 | 83.90 Neigh | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 5.01 Comm | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001155 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 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 : 34516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34516 -409.84046 -409.84046 71.891737 131.98229 67.886306 15.806619 -409.84046 0 34529 -409.84105 -409.84105 88.894233 56.678953 95.256313 114.74743 -409.84105 0 Loop time of 0.0317001 on 1 procs for 13 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.84045707 -409.841050057 -409.841050057 Force two-norm initial, final = 0.149523 0.151224 Force max component initial, final = 0.113445 0.0986358 Final line search alpha, max atom move = 3.86746e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023455 | 0.023455 | 0.023455 | 0.0 | 73.99 Neigh | 0.0047998 | 0.0047998 | 0.0047998 | 0.0 | 15.14 Comm | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.00234 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17830 ave 17830 max 17830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17830 Ave neighs/atom = 153.707 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 : 34529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34529 -409.8539 -409.8539 78.46031 210.07 111.26978 -85.958856 -409.8539 0 34564 -409.85796 -409.85796 45.314426 73.298087 67.862799 -5.2176085 -409.85796 0 Loop time of 0.0694439 on 1 procs for 35 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.853897019 -409.857959121 -409.857959121 Force two-norm initial, final = 0.22899 0.103323 Force max component initial, final = 0.180562 0.062997 Final line search alpha, max atom move = 8.58467e-07 5.40809e-08 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046464 | 0.046464 | 0.046464 | 0.0 | 66.91 Neigh | 0.015029 | 0.015029 | 0.015029 | 0.0 | 21.64 Comm | 0.002723 | 0.002723 | 0.002723 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.09 Other | | 0.005168 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 34564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34564 -409.87658 -409.87658 -13.480669 218.52832 81.951524 -340.92185 -409.87658 0 34572 -409.87687 -409.87687 9.0199657 43.793051 -24.715604 7.9824493 -409.87687 0 Loop time of 0.019603 on 1 procs for 8 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.8765816 -409.876868871 -409.876868871 Force two-norm initial, final = 0.361989 0.0567576 Force max component initial, final = 0.293033 0.0376359 Final line search alpha, max atom move = 2.11693e-06 7.96726e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016709 | 0.016709 | 0.016709 | 0.0 | 85.24 Neigh | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 3.86 Comm | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.14 Other | | 0.001534 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 34572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34572 -409.90214 -409.90214 -132.30465 128.83839 -25.432872 -500.31945 -409.90214 0 34581 -409.90303 -409.90303 34.470171 36.032029 12.902103 54.47638 -409.90303 0 Loop time of 0.0250061 on 1 procs for 9 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.90213965 -409.90302984 -409.90302984 Force two-norm initial, final = 0.460087 0.077812 Force max component initial, final = 0.430027 0.0468283 Final line search alpha, max atom move = 1.4622e-06 6.84724e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01768 | 0.01768 | 0.01768 | 0.0 | 70.70 Neigh | 0.0045822 | 0.0045822 | 0.0045822 | 0.0 | 18.32 Comm | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.001823 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 34581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34581 -409.93682 -409.93682 -207.09165 37.456876 -11.887171 -646.84465 -409.93682 0 34600 -409.94017 -409.94017 27.99167 20.414274 -11.522035 75.082772 -409.94017 0 34601 -409.94017 -409.94017 27.99167 20.414274 -11.522035 75.082772 -409.94017 0 Loop time of 0.0369828 on 1 procs for 20 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.936818872 -409.940167326 -409.940167326 Force two-norm initial, final = 0.583197 0.0883333 Force max component initial, final = 0.555877 0.0645305 Final line search alpha, max atom move = 8.00854e-07 5.16795e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026983 | 0.026983 | 0.026983 | 0.0 | 72.96 Neigh | 0.0060639 | 0.0060639 | 0.0060639 | 0.0 | 16.40 Comm | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 3.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002567 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34601 -409.9865 -409.9865 -303.65247 -21.460097 -66.574173 -822.92313 -409.9865 0 34635 -409.99116 -409.99116 19.747278 43.391025 -24.622423 40.473233 -409.99116 0 Loop time of 0.063611 on 1 procs for 34 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.98650219 -409.991164188 -409.991164188 Force two-norm initial, final = 0.73917 0.0672894 Force max component initial, final = 0.707001 0.0372632 Final line search alpha, max atom move = 1.92841e-06 7.18586e-08 Iterations, force evaluations = 34 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042715 | 0.042715 | 0.042715 | 0.0 | 67.15 Neigh | 0.013928 | 0.013928 | 0.013928 | 0.0 | 21.90 Comm | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.004483 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 34635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34635 -410.0496 -410.0496 -341.12409 52.111381 -101.78718 -973.69647 -410.0496 0 34673 -410.05689 -410.05689 -18.727452 14.279183 -77.353719 6.8921789 -410.05689 0 Loop time of 0.061722 on 1 procs for 38 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.049596502 -410.056890461 -410.056890461 Force two-norm initial, final = 0.880618 0.0841238 Force max component initial, final = 0.836241 0.0664075 Final line search alpha, max atom move = 1.14888e-06 7.62939e-08 Iterations, force evaluations = 38 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043756 | 0.043756 | 0.043756 | 0.0 | 70.89 Neigh | 0.011218 | 0.011218 | 0.011218 | 0.0 | 18.18 Comm | 0.0022514 | 0.0022514 | 0.0022514 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.004453 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 34673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34673 -410.12627 -410.12627 -375.43009 115.89715 -166.1062 -1076.0812 -410.12627 0 34687 -410.1318 -410.1318 76.966348 57.685654 77.362381 95.851009 -410.1318 0 Loop time of 0.0318701 on 1 procs for 14 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 = -410.12626826 -410.131798207 -410.131798207 Force two-norm initial, final = 0.984418 0.153275 Force max component initial, final = 0.923815 0.0823015 Final line search alpha, max atom move = 3.26143e-07 2.6842e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022166 | 0.022166 | 0.022166 | 0.0 | 69.55 Neigh | 0.0062032 | 0.0062032 | 0.0062032 | 0.0 | 19.46 Comm | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002275 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 34687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34687 -410.20553 -410.20553 -282.6736 166.69369 -7.080339 -1007.6341 -410.20553 0 34700 -410.21117 -410.21117 -880.83957 51.778358 -1664.3758 -1029.9213 -410.21117 0 34723 -410.21711 -410.21711 301.20648 509.03598 173.04157 221.54189 -410.21711 0 Loop time of 0.0606771 on 1 procs for 36 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.205528561 -410.217110309 -410.217110309 Force two-norm initial, final = 0.913477 0.504947 Force max component initial, final = 0.864657 0.436505 Final line search alpha, max atom move = 3.70797e-08 1.61855e-08 Iterations, force evaluations = 36 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044744 | 0.044744 | 0.044744 | 0.0 | 73.74 Neigh | 0.0090065 | 0.0090065 | 0.0090065 | 0.0 | 14.84 Comm | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 3.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.004671 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 34723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34723 -410.29189 -410.29189 -92.993121 521.78144 103.88484 -904.64565 -410.29189 0 34746 -410.29985 -410.29985 58.485778 109.44822 -7.8204225 73.829539 -410.29985 0 Loop time of 0.0430062 on 1 procs for 23 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.291894849 -410.299846248 -410.299846248 Force two-norm initial, final = 0.954522 0.156445 Force max component initial, final = 0.775827 0.0938012 Final line search alpha, max atom move = 4.83919e-07 4.53922e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03127 | 0.03127 | 0.03127 | 0.0 | 72.71 Neigh | 0.0068674 | 0.0068674 | 0.0068674 | 0.0 | 15.97 Comm | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.003285 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34746 -410.36848 -410.36848 -369.38379 -39.539185 -53.382663 -1015.2295 -410.36848 0 34755 -410.37448 -410.37448 135.73656 147.95272 143.30501 115.95196 -410.37448 0 Loop time of 0.0342681 on 1 procs for 9 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.368479727 -410.374481197 -410.374481197 Force two-norm initial, final = 0.937822 0.264474 Force max component initial, final = 0.87047 0.126782 Final line search alpha, max atom move = 9.99293e-08 1.26692e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023832 | 0.023832 | 0.023832 | 0.0 | 69.55 Neigh | 0.0064313 | 0.0064313 | 0.0064313 | 0.0 | 18.77 Comm | 0.001286 | 0.001286 | 0.001286 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.00269 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 34755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34755 -410.43185 -410.43185 -313.73664 -181.97995 123.09933 -882.3293 -410.43185 0 34800 -410.45933 -410.45933 79.76692 52.66539 112.4402 74.195167 -410.45933 0 34801 -410.45933 -410.45933 79.76692 52.66539 112.4402 74.195167 -410.45933 0 Loop time of 0.084604 on 1 procs for 46 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 = -410.431845004 -410.459325847 -410.459325847 Force two-norm initial, final = 0.843527 0.167932 Force max component initial, final = 0.75619 0.0963082 Final line search alpha, max atom move = 3.96093e-07 3.8147e-08 Iterations, force evaluations = 46 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056587 | 0.056587 | 0.056587 | 0.0 | 66.89 Neigh | 0.018172 | 0.018172 | 0.018172 | 0.0 | 21.48 Comm | 0.003267 | 0.003267 | 0.003267 | 0.0 | 3.86 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.09 Other | | 0.006488 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17767 ave 17767 max 17767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17767 Ave neighs/atom = 153.164 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 : 34801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34801 -410.51575 -410.51575 -409.15073 -454.55874 154.87218 -927.76563 -410.51575 0 34809 -410.51842 -410.51842 69.665402 51.150614 36.684665 121.16093 -410.51842 0 Loop time of 0.0265689 on 1 procs for 8 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.515754487 -410.518418003 -410.518418003 Force two-norm initial, final = 0.926223 0.15217 Force max component initial, final = 0.794704 0.103799 Final line search alpha, max atom move = 3.67507e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01986 | 0.01986 | 0.01986 | 0.0 | 74.75 Neigh | 0.0035934 | 0.0035934 | 0.0035934 | 0.0 | 13.53 Comm | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.00215 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 34809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34809 -410.55337 -410.55337 -334.77302 -527.35157 133.13633 -610.10382 -410.55337 0 34866 -410.5638 -410.5638 45.678267 64.586185 49.652054 22.796561 -410.5638 0 Loop time of 0.0840769 on 1 procs for 57 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 = -410.553373081 -410.563800354 -410.563800354 Force two-norm initial, final = 0.737612 0.0968686 Force max component initial, final = 0.522411 0.0552966 Final line search alpha, max atom move = 6.78316e-07 3.75086e-08 Iterations, force evaluations = 57 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059678 | 0.059678 | 0.059678 | 0.0 | 70.98 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 17.52 Comm | 0.0031581 | 0.0031581 | 0.0031581 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.08 Other | | 0.006439 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34866 -410.57973 -410.57973 -209.1525 -476.24271 239.10033 -390.31513 -410.57973 0 34874 -410.57987 -410.57987 53.141057 -15.852888 138.26011 37.015954 -410.57987 0 Loop time of 0.0283539 on 1 procs for 8 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 = -410.579727104 -410.579871063 -410.579871063 Force two-norm initial, final = 0.57586 0.16416 Force max component initial, final = 0.407651 0.118297 Final line search alpha, max atom move = 3.22467e-07 3.8147e-08 Iterations, force evaluations = 8 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024805 | 0.024805 | 0.024805 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.12 Other | | 0.002643 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34874 -410.57536 -410.57536 19.988556 -366.84065 412.23257 14.573747 -410.57536 0 34880 -410.57621 -410.57621 222.29298 281.70752 169.85018 215.32125 -410.57621 0 Loop time of 0.0226409 on 1 procs for 6 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.575362893 -410.57620755 -410.57620755 Force two-norm initial, final = 0.484953 0.343874 Force max component initial, final = 0.352794 0.241155 Final line search alpha, max atom move = 7.08582e-08 1.70878e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01978 | 0.01978 | 0.01978 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.00216 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 34880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34880 -410.55656 -410.55656 412.25759 153.32726 527.55598 555.88953 -410.55656 0 34899 -410.55866 -410.55866 139.0406 33.242714 188.5584 195.32068 -410.55866 0 Loop time of 0.034539 on 1 procs for 19 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.556564753 -410.558655359 -410.558655359 Force two-norm initial, final = 0.677749 0.240547 Force max component initial, final = 0.475665 0.167146 Final line search alpha, max atom move = 1.14113e-07 1.90735e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025559 | 0.025559 | 0.025559 | 0.0 | 74.00 Neigh | 0.0051739 | 0.0051739 | 0.0051739 | 0.0 | 14.98 Comm | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.002567 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34899 -410.57798 -410.57798 -56.537762 -32.108269 14.600718 -152.10573 -410.57798 0 34900 -410.578 -410.578 88.244029 85.026763 97.835055 81.87027 -410.578 0 34905 -410.57876 -410.57876 84.190542 57.880582 106.59139 88.099651 -410.57876 0 Loop time of 0.025104 on 1 procs for 6 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577976379 -410.578764309 -410.578764309 Force two-norm initial, final = 0.173735 0.144723 Force max component initial, final = 0.130179 0.0912149 Final line search alpha, max atom move = 3.59878e-07 3.28263e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019846 | 0.019846 | 0.019846 | 0.0 | 79.05 Neigh | 0.0022392 | 0.0022392 | 0.0022392 | 0.0 | 8.92 Comm | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 3.36 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.002147 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 34905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34905 -410.55265 -410.55265 472.4732 144.59595 551.54288 721.28078 -410.55265 0 34913 -410.55389 -410.55389 124.3249 -6.3277113 181.40061 197.9018 -410.55389 0 Loop time of 0.0266731 on 1 procs for 8 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.552650422 -410.553886142 -410.553886142 Force two-norm initial, final = 0.806408 0.239456 Force max component initial, final = 0.617238 0.169364 Final line search alpha, max atom move = 1.12618e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020243 | 0.020243 | 0.020243 | 0.0 | 75.89 Neigh | 0.0033379 | 0.0033379 | 0.0033379 | 0.0 | 12.51 Comm | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002159 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 34913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34913 -410.52293 -410.52293 594.78753 153.90306 620.13444 1010.3251 -410.52293 0 34931 -410.52594 -410.52594 64.842045 75.245861 52.279316 67.000957 -410.52594 0 Loop time of 0.034174 on 1 procs for 18 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.522927538 -410.52593886 -410.52593886 Force two-norm initial, final = 1.04026 0.114202 Force max component initial, final = 0.86481 0.0644446 Final line search alpha, max atom move = 4.70562e-07 3.03252e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025681 | 0.025681 | 0.025681 | 0.0 | 75.15 Neigh | 0.0045545 | 0.0045545 | 0.0045545 | 0.0 | 13.33 Comm | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.00274 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34931 -410.49508 -410.49508 533.02362 224.84657 440.59749 933.6268 -410.49508 0 34967 -410.49696 -410.49696 101.97229 84.168527 61.525258 160.22309 -410.49696 0 Loop time of 0.103538 on 1 procs for 36 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 = -410.49507523 -410.496962772 -410.496962772 Force two-norm initial, final = 0.922524 0.210745 Force max component initial, final = 0.799478 0.137199 Final line search alpha, max atom move = 2.7804e-07 3.8147e-08 Iterations, force evaluations = 36 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063593 | 0.063593 | 0.063593 | 0.0 | 61.42 Neigh | 0.028333 | 0.028333 | 0.028333 | 0.0 | 27.36 Comm | 0.0043981 | 0.0043981 | 0.0043981 | 0.0 | 4.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.08 Other | | 0.007128 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34967 -410.46926 -410.46926 516.78636 193.09099 375.02571 982.24239 -410.46926 0 34979 -410.47241 -410.47241 75.330144 114.48612 86.486736 25.017576 -410.47241 0 Loop time of 0.0401111 on 1 procs for 12 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 = -410.469263175 -410.472414094 -410.472414094 Force two-norm initial, final = 0.928366 0.162472 Force max component initial, final = 0.84139 0.0981113 Final line search alpha, max atom move = 3.88813e-07 3.8147e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028701 | 0.028701 | 0.028701 | 0.0 | 71.55 Neigh | 0.0065169 | 0.0065169 | 0.0065169 | 0.0 | 16.25 Comm | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.00334 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 14 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 : 34979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34979 -410.45142 -410.45142 406.87539 189.64726 317.24417 713.73474 -410.45142 0 34981 -410.45142 -410.45142 65.602007 -90.241606 4.0360378 283.01159 -410.45142 0 Loop time of 0.02511 on 1 procs for 2 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451415675 -410.451422373 -410.451422373 Force two-norm initial, final = 0.700031 0.283677 Force max component initial, final = 0.611603 0.242539 Final line search alpha, max atom move = 7.86409e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019623 | 0.019623 | 0.019623 | 0.0 | 78.15 Neigh | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 9.28 Comm | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.002257 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 34981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34981 -410.43726 -410.43726 302.61261 -51.884219 150.62981 809.09223 -410.43726 0 34984 -410.43743 -410.43743 148.33975 137.39918 157.85616 149.7639 -410.43743 0 Loop time of 0.0184109 on 1 procs for 3 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.437262157 -410.437427971 -410.437427971 Force two-norm initial, final = 0.733997 0.294837 Force max component initial, final = 0.693487 0.135325 Final line search alpha, max atom move = 8.93916e-08 1.20969e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014838 | 0.014838 | 0.014838 | 0.0 | 80.60 Neigh | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 8.04 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Other | | 0.001475 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34984 -410.43356 -410.43356 287.89016 169.32515 213.42675 480.91858 -410.43356 0 34985 -410.43356 -410.43356 287.89016 169.32515 213.42675 480.91858 -410.43356 0 Loop time of 0.016248 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.43356407 -410.43356407 -410.43356407 Force two-norm initial, final = 0.528026 0.528026 Force max component initial, final = 0.412252 0.412252 Final line search alpha, max atom move = 2.31333e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013655 | 0.013655 | 0.013655 | 0.0 | 84.04 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 4.68 Comm | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001316 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 34985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34985 -410.44085 -410.44085 329.94074 204.87357 176.79903 608.14963 -410.44085 0 34986 -410.44085 -410.44085 329.94074 204.87357 176.79903 608.14963 -410.44085 0 Loop time of 0.018719 on 1 procs for 1 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440853338 -410.440853338 -410.440853338 Force two-norm initial, final = 0.614158 0.614158 Force max component initial, final = 0.521317 0.521317 Final line search alpha, max atom move = 1.82936e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015538 | 0.015538 | 0.015538 | 0.0 | 83.00 Neigh | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 5.10 Comm | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001633 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 34986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34986 -410.45755 -410.45755 265.58168 221.45985 49.571987 525.71322 -410.45755 0 34987 -410.45755 -410.45755 265.58168 221.45985 49.571987 525.71322 -410.45755 0 Loop time of 0.0182259 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457546592 -410.457546592 -410.457546592 Force two-norm initial, final = 0.524568 0.524568 Force max component initial, final = 0.450651 0.450651 Final line search alpha, max atom move = 4.23243e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014874 | 0.014874 | 0.014874 | 0.0 | 81.61 Neigh | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 6.32 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.24 Other | | 0.001577 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 34987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34987 -410.47976 -410.47976 92.183913 185.81023 -160.42873 251.17024 -410.47976 0 34990 -410.47985 -410.47985 63.141841 52.168968 149.43482 -12.17827 -410.47985 0 Loop time of 0.0179491 on 1 procs for 3 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.47976141 -410.479849462 -410.479849462 Force two-norm initial, final = 0.335586 0.200434 Force max component initial, final = 0.215308 0.128134 Final line search alpha, max atom move = 2.45176e-07 3.14155e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015129 | 0.015129 | 0.015129 | 0.0 | 84.29 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 4.28 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001489 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 34990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34990 -410.50307 -410.50307 -197.88906 -46.166596 -126.63364 -420.86694 -410.50307 0 35000 -410.50582 -410.50582 -272.42699 -179.93061 -170.66944 -466.68092 -410.50582 0 35012 -410.50698 -410.50698 79.123934 111.74497 30.709796 94.91704 -410.50698 0 Loop time of 0.052444 on 1 procs for 22 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 = -410.503073867 -410.506979431 -410.506979431 Force two-norm initial, final = 0.42791 0.151126 Force max component initial, final = 0.360784 0.0957698 Final line search alpha, max atom move = 3.95347e-07 3.78623e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036978 | 0.036978 | 0.036978 | 0.0 | 70.51 Neigh | 0.009347 | 0.009347 | 0.009347 | 0.0 | 17.82 Comm | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 3.84 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.004038 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 35012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35012 -410.5284 -410.5284 -234.61898 -32.053488 -293.44802 -378.35544 -410.5284 0 35019 -410.52985 -410.52985 137.14848 155.89684 283.66906 -28.120455 -410.52985 0 Loop time of 0.0258632 on 1 procs for 7 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.528399135 -410.529852784 -410.529852784 Force two-norm initial, final = 0.452905 0.284532 Force max component initial, final = 0.324269 0.24311 Final line search alpha, max atom move = 7.34829e-08 1.78644e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020044 | 0.020044 | 0.020044 | 0.0 | 77.50 Neigh | 0.002737 | 0.002737 | 0.002737 | 0.0 | 10.58 Comm | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002177 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 35019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35019 -410.54934 -410.54934 -181.72798 8.3859652 -68.321589 -485.24832 -410.54934 0 35027 -410.55073 -410.55073 8.4051454 -9.3133508 63.749379 -29.220592 -410.55073 0 Loop time of 0.0277791 on 1 procs for 8 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.549343463 -410.550725399 -410.550725399 Force two-norm initial, final = 0.448797 0.0840832 Force max component initial, final = 0.415767 0.0546141 Final line search alpha, max atom move = 1.39696e-06 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020379 | 0.020379 | 0.020379 | 0.0 | 73.36 Neigh | 0.0043278 | 0.0043278 | 0.0043278 | 0.0 | 15.58 Comm | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.002099 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35027 -410.56695 -410.56695 -248.51199 -80.783441 -279.32937 -385.42315 -410.56695 0 35042 -410.56812 -410.56812 10.20274 53.908314 -105.87431 82.574215 -410.56812 0 Loop time of 0.0353901 on 1 procs for 15 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.566951768 -410.568123587 -410.568123587 Force two-norm initial, final = 0.431836 0.130429 Force max component initial, final = 0.330188 0.0906853 Final line search alpha, max atom move = 4.34923e-07 3.94412e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026566 | 0.026566 | 0.026566 | 0.0 | 75.06 Neigh | 0.0047326 | 0.0047326 | 0.0047326 | 0.0 | 13.37 Comm | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002848 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35042 -410.5774 -410.5774 -102.4098 174.19715 -400.24485 -81.181711 -410.5774 0 35046 -410.57749 -410.57749 65.258552 130.3334 -0.29700616 65.739264 -410.57749 0 Loop time of 0.0247619 on 1 procs for 4 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.57739897 -410.577493056 -410.577493056 Force two-norm initial, final = 0.388954 0.148802 Force max component initial, final = 0.342821 0.111605 Final line search alpha, max atom move = 3.41804e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02165 | 0.02165 | 0.02165 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002387 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35046 -410.5739 -410.5739 154.88679 493.85977 -204.8953 175.69591 -410.5739 0 35047 -410.5739 -410.5739 154.88679 493.85977 -204.8953 175.69591 -410.5739 0 Loop time of 0.0184598 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.573897968 -410.573897968 -410.573897968 Force two-norm initial, final = 0.484736 0.484736 Force max component initial, final = 0.422953 0.422953 Final line search alpha, max atom move = 4.50959e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016227 | 0.016227 | 0.016227 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001695 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 35047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35047 -410.55154 -410.55154 428.06004 1029.6478 -323.57409 578.10645 -410.55154 0 35056 -410.55207 -410.55207 72.844924 -64.096784 95.907527 186.72403 -410.55207 0 Loop time of 0.0355129 on 1 procs for 9 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55154286 -410.552070636 -410.552070636 Force two-norm initial, final = 1.05202 0.190152 Force max component initial, final = 0.881815 0.159939 Final line search alpha, max atom move = 2.38509e-07 3.8147e-08 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026359 | 0.026359 | 0.026359 | 0.0 | 74.22 Neigh | 0.0049179 | 0.0049179 | 0.0049179 | 0.0 | 13.85 Comm | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002916 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35056 -410.50794 -410.50794 461.28723 487.14799 42.381833 854.33188 -410.50794 0 35063 -410.50976 -410.50976 203.51345 230.77677 104.57542 275.18815 -410.50976 0 Loop time of 0.0239899 on 1 procs for 7 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.507940347 -410.50975889 -410.50975889 Force two-norm initial, final = 0.866768 0.330099 Force max component initial, final = 0.73185 0.235722 Final line search alpha, max atom move = 7.17975e-08 1.69242e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017588 | 0.017588 | 0.017588 | 0.0 | 73.32 Neigh | 0.0038133 | 0.0038133 | 0.0038133 | 0.0 | 15.90 Comm | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.00173 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35063 -410.44476 -410.44476 630.72314 653.22652 91.27489 1147.668 -410.44476 0 35085 -410.44973 -410.44973 85.980002 50.585982 124.05315 83.30087 -410.44973 0 Loop time of 0.0555801 on 1 procs for 22 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.444760023 -410.449727596 -410.449727596 Force two-norm initial, final = 1.16332 0.146897 Force max component initial, final = 0.98331 0.106351 Final line search alpha, max atom move = 5.02139e-07 5.34028e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036732 | 0.036732 | 0.036732 | 0.0 | 66.09 Neigh | 0.012624 | 0.012624 | 0.012624 | 0.0 | 22.71 Comm | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.00407 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 35085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35085 -410.36852 -410.36852 512.94271 285.21355 143.90291 1109.7117 -410.36852 0 35100 -410.37372 -410.37372 85.670438 61.839299 58.100512 137.0715 -410.37372 0 35122 -410.3758 -410.3758 68.869583 -27.048593 136.55153 97.105815 -410.3758 0 Loop time of 0.0662498 on 1 procs for 37 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.368517081 -410.375804939 -410.375804939 Force two-norm initial, final = 1.03379 0.15444 Force max component initial, final = 0.951163 0.117087 Final line search alpha, max atom move = 3.258e-07 3.8147e-08 Iterations, force evaluations = 37 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048703 | 0.048703 | 0.048703 | 0.0 | 73.51 Neigh | 0.0096674 | 0.0096674 | 0.0096674 | 0.0 | 14.59 Comm | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 3.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.11 Other | | 0.005454 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 35122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35122 -410.2847 -410.2847 469.74538 13.676274 180.07319 1215.4867 -410.2847 0 35149 -410.29086 -410.29086 107.59665 69.899102 157.38136 95.509474 -410.29086 0 Loop time of 0.0643141 on 1 procs for 27 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.284698534 -410.290857275 -410.290857275 Force two-norm initial, final = 1.09797 0.174297 Force max component initial, final = 1.04217 0.134977 Final line search alpha, max atom move = 2.82618e-07 3.8147e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045067 | 0.045067 | 0.045067 | 0.0 | 70.07 Neigh | 0.011616 | 0.011616 | 0.011616 | 0.0 | 18.06 Comm | 0.002383 | 0.002383 | 0.002383 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.005197 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35149 -410.19349 -410.19349 484.39902 -44.939603 221.30864 1276.828 -410.19349 0 35183 -410.20235 -410.20235 15.784978 -9.1963247 27.491719 29.059539 -410.20235 0 Loop time of 0.06511 on 1 procs for 34 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.193491043 -410.202348086 -410.202348086 Force two-norm initial, final = 1.16369 0.0741305 Force max component initial, final = 1.09508 0.0249194 Final line search alpha, max atom move = 1.53081e-06 3.8147e-08 Iterations, force evaluations = 34 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044744 | 0.044744 | 0.044744 | 0.0 | 68.72 Neigh | 0.013058 | 0.013058 | 0.013058 | 0.0 | 20.05 Comm | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.004778 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 35183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35183 -410.10689 -410.10689 375.41538 -204.41529 103.11598 1227.5455 -410.10689 0 35200 -410.11311 -410.11311 -84.060053 44.153341 45.42268 -341.75618 -410.11311 0 35204 -410.11315 -410.11315 63.214746 89.769798 88.22765 11.646791 -410.11315 0 Loop time of 0.0411329 on 1 procs for 21 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.106888014 -410.113149022 -410.113149022 Force two-norm initial, final = 1.12037 0.1356 Force max component initial, final = 1.05322 0.0770717 Final line search alpha, max atom move = 4.94954e-07 3.8147e-08 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030532 | 0.030532 | 0.030532 | 0.0 | 74.23 Neigh | 0.0060554 | 0.0060554 | 0.0060554 | 0.0 | 14.72 Comm | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 3.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003074 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 35204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35204 -410.02296 -410.02296 431.23632 -84.879655 165.41485 1213.1738 -410.02296 0 35219 -410.02982 -410.02982 124.54216 179.92837 179.59153 14.106589 -410.02982 0 Loop time of 0.0350721 on 1 procs for 15 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.022963673 -410.029818613 -410.029818613 Force two-norm initial, final = 1.1008 0.25579 Force max component initial, final = 1.0412 0.154516 Final line search alpha, max atom move = 1.2344e-07 1.90735e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025198 | 0.025198 | 0.025198 | 0.0 | 71.85 Neigh | 0.006041 | 0.006041 | 0.006041 | 0.0 | 17.22 Comm | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002544 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 35219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35219 -409.94982 -409.94982 512.68013 100.11447 244.56672 1193.3592 -409.94982 0 35270 -409.96878 -409.96878 65.697886 15.183543 201.05957 -19.149458 -409.96878 0 Loop time of 0.072639 on 1 procs for 51 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.949822576 -409.968779806 -409.968779806 Force two-norm initial, final = 1.12779 0.192058 Force max component initial, final = 1.0245 0.172693 Final line search alpha, max atom move = 3.23422e-07 5.58528e-08 Iterations, force evaluations = 51 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052626 | 0.052626 | 0.052626 | 0.0 | 72.45 Neigh | 0.012092 | 0.012092 | 0.012092 | 0.0 | 16.65 Comm | 0.0025892 | 0.0025892 | 0.0025892 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.08 Other | | 0.005277 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 35270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35270 -409.91189 -409.91189 422.22765 30.451582 239.20729 997.02407 -409.91189 0 35300 -409.91972 -409.91972 -15.328853 -59.221875 624.89121 -611.65589 -409.91972 0 35325 -409.9215 -409.9215 47.452491 62.659373 37.164526 42.533574 -409.9215 0 Loop time of 0.098218 on 1 procs for 55 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.911891654 -409.921499558 -409.921499558 Force two-norm initial, final = 0.927369 0.0869911 Force max component initial, final = 0.856331 0.0538435 Final line search alpha, max atom move = 1.30768e-06 7.04101e-08 Iterations, force evaluations = 55 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068144 | 0.068144 | 0.068144 | 0.0 | 69.38 Neigh | 0.018883 | 0.018883 | 0.018883 | 0.0 | 19.23 Comm | 0.0036516 | 0.0036516 | 0.0036516 | 0.0 | 3.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.09 Other | | 0.007429 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35325 -409.88255 -409.88255 300.77528 43.743695 41.042307 817.53983 -409.88255 0 35333 -409.88438 -409.88438 94.573673 74.667189 73.001766 136.05206 -409.88438 0 Loop time of 0.0354071 on 1 procs for 8 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.882546091 -409.884383465 -409.884383465 Force two-norm initial, final = 0.731341 0.172028 Force max component initial, final = 0.702433 0.116882 Final line search alpha, max atom move = 3.26373e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023607 | 0.023607 | 0.023607 | 0.0 | 66.67 Neigh | 0.0078137 | 0.0078137 | 0.0078137 | 0.0 | 22.07 Comm | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002637 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35333 -409.85667 -409.85667 232.00308 -25.457269 48.603967 672.86254 -409.85667 0 35355 -409.86019 -409.86019 122.66353 357.96867 -38.648129 48.670043 -409.86019 0 Loop time of 0.0611949 on 1 procs for 22 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.856673264 -409.860194369 -409.860194369 Force two-norm initial, final = 0.600404 0.318614 Force max component initial, final = 0.578243 0.307761 Final line search alpha, max atom move = 1.32736e-07 4.08508e-08 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041942 | 0.041942 | 0.041942 | 0.0 | 68.54 Neigh | 0.012194 | 0.012194 | 0.012194 | 0.0 | 19.93 Comm | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.09 Other | | 0.004709 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 35355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35355 -409.84174 -409.84174 163.45816 206.50239 -80.60356 364.47566 -409.84174 0 35356 -409.84174 -409.84174 163.45816 206.50239 -80.60356 364.47566 -409.84174 0 Loop time of 0.0160351 on 1 procs for 1 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 = -409.841741305 -409.841741305 -409.841741305 Force two-norm initial, final = 0.382071 0.382071 Force max component initial, final = 0.313258 0.313258 Final line search alpha, max atom move = 6.08874e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013499 | 0.013499 | 0.013499 | 0.0 | 84.19 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.57 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001261 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35356 -409.82979 -409.82979 159.48536 64.466286 -121.96099 535.95079 -409.82979 0 35400 -409.83644 -409.83644 -145.92441 -55.379665 -163.24105 -219.1525 -409.83644 0 35410 -409.83722 -409.83722 4.5309683 1.4813763 -28.635882 40.747411 -409.83722 0 Loop time of 0.0820198 on 1 procs for 54 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.829793023 -409.837223673 -409.837223673 Force two-norm initial, final = 0.495629 0.0767547 Force max component initial, final = 0.460637 0.0350206 Final line search alpha, max atom move = 1.08927e-06 3.8147e-08 Iterations, force evaluations = 54 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054675 | 0.054675 | 0.054675 | 0.0 | 66.66 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 22.48 Comm | 0.0032101 | 0.0032101 | 0.0032101 | 0.0 | 3.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.07 Other | | 0.005623 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 35410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35410 -409.83215 -409.83215 -9.2275539 -71.970405 -54.039491 98.327234 -409.83215 0 35411 -409.83215 -409.83215 -9.2275539 -71.970405 -54.039491 98.327234 -409.83215 0 Loop time of 0.018568 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.832147582 -409.832147582 -409.832147582 Force two-norm initial, final = 0.129447 0.129447 Force max component initial, final = 0.0845205 0.0845205 Final line search alpha, max atom move = 4.51334e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015346 | 0.015346 | 0.015346 | 0.0 | 82.65 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 6.06 Comm | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.00151 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 35411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35411 -409.83309 -409.83309 -6.720874 -48.787194 -58.908543 87.533116 -409.83309 0 35412 -409.83309 -409.83309 -6.720874 -48.787194 -58.908543 87.533116 -409.83309 0 Loop time of 0.017159 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.833094038 -409.833094038 -409.833094038 Force two-norm initial, final = 0.116885 0.116885 Force max component initial, final = 0.0752421 0.0752421 Final line search alpha, max atom move = 5.0699e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014381 | 0.014381 | 0.014381 | 0.0 | 83.81 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 4.51 Comm | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001482 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35412 -409.83991 -409.83991 9.352922 65.134716 -44.04824 6.9722893 -409.83991 0 35425 -409.84051 -409.84051 -62.541711 -41.401852 -138.68823 -7.5350462 -409.84051 0 Loop time of 0.033952 on 1 procs for 13 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.839910595 -409.840514622 -409.840514622 Force two-norm initial, final = 0.0950077 0.128133 Force max component initial, final = 0.0559888 0.119217 Final line search alpha, max atom move = 7.48205e-07 8.91987e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026626 | 0.026626 | 0.026626 | 0.0 | 78.42 Neigh | 0.0034542 | 0.0034542 | 0.0034542 | 0.0 | 10.17 Comm | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002738 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 35425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35425 -409.85291 -409.85291 -57.691967 122.97808 -112.27232 -183.78166 -409.85291 0 35434 -409.85312 -409.85312 25.280306 -13.804536 62.752505 26.89295 -409.85312 0 Loop time of 0.025635 on 1 procs for 9 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.852907125 -409.853124132 -409.853124132 Force two-norm initial, final = 0.218194 0.0724398 Force max component initial, final = 0.157983 0.0539465 Final line search alpha, max atom move = 2.2027e-06 1.18828e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019247 | 0.019247 | 0.019247 | 0.0 | 75.08 Neigh | 0.0034738 | 0.0034738 | 0.0034738 | 0.0 | 13.55 Comm | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001945 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35434 -409.87118 -409.87118 -19.690839 142.0914 87.436527 -288.60044 -409.87118 0 35442 -409.87154 -409.87154 54.852607 94.903997 40.065679 29.588145 -409.87154 0 Loop time of 0.0219429 on 1 procs for 8 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.871177221 -409.871539063 -409.871539063 Force two-norm initial, final = 0.29292 0.104966 Force max component initial, final = 0.24807 0.081566 Final line search alpha, max atom move = 7.55705e-07 6.16398e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017332 | 0.017332 | 0.017332 | 0.0 | 78.99 Neigh | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 10.31 Comm | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.001622 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 35442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35442 -409.89614 -409.89614 -78.502581 184.22779 49.378113 -469.11365 -409.89614 0 35455 -409.89726 -409.89726 133.65939 95.389668 167.27599 138.3125 -409.89726 0 Loop time of 0.030324 on 1 procs for 13 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.896143835 -409.897258372 -409.897258372 Force two-norm initial, final = 0.447233 0.209012 Force max component initial, final = 0.403201 0.14375 Final line search alpha, max atom move = 1.85007e-07 2.65948e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02184 | 0.02184 | 0.02184 | 0.0 | 72.02 Neigh | 0.0052395 | 0.0052395 | 0.0052395 | 0.0 | 17.28 Comm | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002151 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 35455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35455 -409.93001 -409.93001 -103.08847 95.838122 153.16082 -558.26434 -409.93001 0 35468 -409.93279 -409.93279 51.66062 42.188073 12.422907 100.37088 -409.93279 0 Loop time of 0.032804 on 1 procs for 13 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.930012861 -409.932794723 -409.932794723 Force two-norm initial, final = 0.541507 0.119118 Force max component initial, final = 0.479735 0.0862674 Final line search alpha, max atom move = 6.07992e-07 5.24498e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022796 | 0.022796 | 0.022796 | 0.0 | 69.49 Neigh | 0.0064549 | 0.0064549 | 0.0064549 | 0.0 | 19.68 Comm | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002296 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 35468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35468 -409.97614 -409.97614 -272.1961 -8.8244907 -30.479461 -777.28436 -409.97614 0 35500 -409.98331 -409.98331 -35.01129 -213.41899 263.77171 -155.38659 -409.98331 0 35521 -409.98427 -409.98427 17.543972 33.525122 -22.404641 41.511437 -409.98427 0 Loop time of 0.090421 on 1 procs for 53 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.976138615 -409.984267494 -409.984267494 Force two-norm initial, final = 0.719055 0.0542167 Force max component initial, final = 0.667821 0.0356685 Final line search alpha, max atom move = 3.10417e-06 1.10721e-07 Iterations, force evaluations = 53 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064375 | 0.064375 | 0.064375 | 0.0 | 71.19 Neigh | 0.015804 | 0.015804 | 0.015804 | 0.0 | 17.48 Comm | 0.0032344 | 0.0032344 | 0.0032344 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.08 Other | | 0.006916 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 35521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35521 -410.04307 -410.04307 -348.08667 42.995274 -92.639782 -994.61549 -410.04307 0 35537 -410.04789 -410.04789 52.005248 46.288914 86.589744 23.137085 -410.04789 0 Loop time of 0.038162 on 1 procs for 16 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.043067024 -410.047890308 -410.047890308 Force two-norm initial, final = 0.897832 0.141752 Force max component initial, final = 0.854216 0.0743406 Final line search alpha, max atom move = 5.26e-07 3.91032e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027237 | 0.027237 | 0.027237 | 0.0 | 71.37 Neigh | 0.0067472 | 0.0067472 | 0.0067472 | 0.0 | 17.68 Comm | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002771 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 35537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35537 -410.11491 -410.11491 -303.30359 137.57129 5.1386225 -1052.6207 -410.11491 0 35593 -410.12723 -410.12723 23.058696 12.912434 9.7014531 46.562202 -410.12723 0 Loop time of 0.0996201 on 1 procs for 56 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 = -410.114907988 -410.127232939 -410.127232939 Force two-norm initial, final = 0.97029 0.052001 Force max component initial, final = 0.903666 0.0399847 Final line search alpha, max atom move = 3.91574e-06 1.5657e-07 Iterations, force evaluations = 56 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066233 | 0.066233 | 0.066233 | 0.0 | 66.49 Neigh | 0.021755 | 0.021755 | 0.021755 | 0.0 | 21.84 Comm | 0.0039382 | 0.0039382 | 0.0039382 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.08 Other | | 0.00761 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 35593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35593 -410.20297 -410.20297 -349.41747 120.88539 -75.724766 -1093.413 -410.20297 0 35600 -410.20777 -410.20777 62.686917 155.22143 87.797436 -54.958114 -410.20777 0 35601 -410.20777 -410.20777 62.686917 155.22143 87.797436 -54.958114 -410.20777 0 Loop time of 0.0242321 on 1 procs for 8 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.202965064 -410.207768415 -410.207768415 Force two-norm initial, final = 0.992733 0.203845 Force max component initial, final = 0.938273 0.133119 Final line search alpha, max atom move = 2.86563e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018591 | 0.018591 | 0.018591 | 0.0 | 76.72 Neigh | 0.0030079 | 0.0030079 | 0.0030079 | 0.0 | 12.41 Comm | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 3.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001761 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 35601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35601 -410.27961 -410.27961 -331.72786 159.67643 11.633051 -1166.4931 -410.27961 0 35624 -410.29323 -410.29323 50.203317 133.10928 -57.881344 75.382016 -410.29323 0 Loop time of 0.0503728 on 1 procs for 23 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.279613298 -410.293225551 -410.293225551 Force two-norm initial, final = 1.06329 0.184053 Force max component initial, final = 1.00059 0.114095 Final line search alpha, max atom move = 1.91229e-07 2.18183e-08 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033035 | 0.033035 | 0.033035 | 0.0 | 65.58 Neigh | 0.011666 | 0.011666 | 0.011666 | 0.0 | 23.16 Comm | 0.0019586 | 0.0019586 | 0.0019586 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003672 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 23 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 : 35624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35624 -410.36233 -410.36233 -387.96841 -19.572012 -112.04138 -1032.2918 -410.36233 0 35700 -410.38749 -410.38749 109.87276 360.53365 -124.73477 93.819407 -410.38749 0 35709 -410.38852 -410.38852 57.550913 97.101371 31.181161 44.370208 -410.38852 0 Loop time of 0.116667 on 1 procs for 85 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.36232731 -410.38852132 -410.38852132 Force two-norm initial, final = 0.964892 0.10677 Force max component initial, final = 0.885088 0.083178 Final line search alpha, max atom move = 9.13275e-07 7.59645e-08 Iterations, force evaluations = 85 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076158 | 0.076158 | 0.076158 | 0.0 | 65.28 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 23.02 Comm | 0.0051732 | 0.0051732 | 0.0051732 | 0.0 | 4.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.07 Other | | 0.008373 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35709 -410.45947 -410.45947 -452.06316 -252.16536 14.436536 -1118.4607 -410.45947 0 35719 -410.46352 -410.46352 96.389327 78.635952 107.97048 102.56155 -410.46352 0 Loop time of 0.029227 on 1 procs for 10 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459466434 -410.463515844 -410.463515844 Force two-norm initial, final = 1.0236 0.180747 Force max component initial, final = 0.958414 0.0924676 Final line search alpha, max atom move = 3.06101e-07 2.83044e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021097 | 0.021097 | 0.021097 | 0.0 | 72.18 Neigh | 0.0047302 | 0.0047302 | 0.0047302 | 0.0 | 16.18 Comm | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.002297 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 35719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35719 -410.51702 -410.51702 -400.45303 -440.7153 124.85131 -885.4951 -410.51702 0 35767 -410.53015 -410.53015 40.853712 11.92817 58.648656 51.984309 -410.53015 0 Loop time of 0.0664768 on 1 procs for 48 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.517019109 -410.530147296 -410.530147296 Force two-norm initial, final = 0.91073 0.0842789 Force max component initial, final = 0.75845 0.0502024 Final line search alpha, max atom move = 8.85291e-07 4.44438e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046536 | 0.046536 | 0.046536 | 0.0 | 70.00 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 18.77 Comm | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.09 Other | | 0.004914 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 35767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35767 -410.57184 -410.57184 -406.36699 -615.88499 153.55449 -756.77048 -410.57184 0 35787 -410.57489 -410.57489 95.812504 181.96332 64.42789 41.046306 -410.57489 0 Loop time of 0.0402939 on 1 procs for 20 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 = -410.571839853 -410.574891165 -410.574891165 Force two-norm initial, final = 0.865759 0.181245 Force max component initial, final = 0.647907 0.155784 Final line search alpha, max atom move = 2.04936e-07 3.19256e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027041 | 0.027041 | 0.027041 | 0.0 | 67.11 Neigh | 0.0089314 | 0.0089314 | 0.0089314 | 0.0 | 22.17 Comm | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002751 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35787 -410.59538 -410.59538 -186.12891 -397.3154 255.60415 -416.67549 -410.59538 0 35790 -410.59558 -410.59558 78.076538 8.9453585 169.51167 55.772585 -410.59558 0 Loop time of 0.017139 on 1 procs for 3 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.595384555 -410.595579491 -410.595579491 Force two-norm initial, final = 0.551836 0.192611 Force max component initial, final = 0.356598 0.145012 Final line search alpha, max atom move = 2.63062e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014391 | 0.014391 | 0.014391 | 0.0 | 83.96 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 4.37 Comm | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001436 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 35790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35790 -410.59511 -410.59511 37.680195 -355.51042 461.10833 7.4426711 -410.59511 0 35798 -410.59622 -410.59622 60.122129 54.533809 29.3382 96.494378 -410.59622 0 Loop time of 0.0207679 on 1 procs for 8 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.595108506 -410.596222324 -410.596222324 Force two-norm initial, final = 0.513863 0.130755 Force max component initial, final = 0.394548 0.082569 Final line search alpha, max atom move = 4.05919e-07 3.35163e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016987 | 0.016987 | 0.016987 | 0.0 | 81.79 Neigh | 0.001482 | 0.001482 | 0.001482 | 0.0 | 7.14 Comm | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001626 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 35798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35798 -410.57953 -410.57953 270.2918 -58.367367 430.23643 439.00634 -410.57953 0 35800 -410.5796 -410.5796 -58.001687 17.920027 -68.137475 -123.78761 -410.5796 0 35813 -410.58068 -410.58068 10.389388 -88.019391 146.41707 -27.229516 -410.58068 0 Loop time of 0.0362442 on 1 procs for 15 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 = -410.579525762 -410.580675758 -410.580675758 Force two-norm initial, final = 0.546639 0.161239 Force max component initial, final = 0.375629 0.125291 Final line search alpha, max atom move = 3.04466e-07 3.8147e-08 Iterations, force evaluations = 15 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02712 | 0.02712 | 0.02712 | 0.0 | 74.82 Neigh | 0.0050945 | 0.0050945 | 0.0050945 | 0.0 | 14.06 Comm | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 3.45 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002738 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 35813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35813 -410.59313 -410.59313 -115.52843 -127.96168 27.285312 -245.90893 -410.59313 0 35815 -410.59315 -410.59315 56.127005 41.749553 131.37192 -4.7404607 -410.59315 0 Loop time of 0.0161819 on 1 procs for 2 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.59312624 -410.593148145 -410.593148145 Force two-norm initial, final = 0.247346 0.135232 Force max component initial, final = 0.210448 0.112412 Final line search alpha, max atom move = 6.47135e-07 7.27459e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013646 | 0.013646 | 0.013646 | 0.0 | 84.33 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 4.49 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001305 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35815 -410.56876 -410.56876 463.18965 152.4194 603.53095 633.61861 -410.56876 0 35817 -410.5688 -410.5688 137.53845 -106.63491 250.98971 268.26056 -410.5688 0 Loop time of 0.0212181 on 1 procs for 2 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.568762752 -410.56880476 -410.56880476 Force two-norm initial, final = 0.771725 0.353421 Force max component initial, final = 0.54218 0.229577 Final line search alpha, max atom move = 8.30811e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016934 | 0.016934 | 0.016934 | 0.0 | 79.81 Neigh | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 8.54 Comm | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.00175 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 35817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35817 -410.53652 -410.53652 632.35821 65.613994 728.83418 1102.6265 -410.53652 0 35827 -410.54053 -410.54053 133.79129 113.90466 78.587871 208.88133 -410.54053 0 Loop time of 0.0294521 on 1 procs for 10 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.536523438 -410.540531277 -410.540531277 Force two-norm initial, final = 1.17631 0.246855 Force max component initial, final = 0.943726 0.178776 Final line search alpha, max atom move = 1.61758e-07 2.89184e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022463 | 0.022463 | 0.022463 | 0.0 | 76.27 Neigh | 0.0033939 | 0.0033939 | 0.0033939 | 0.0 | 11.52 Comm | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002568 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 35827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35827 -410.50846 -410.50846 614.77549 263.38916 489.68411 1091.2532 -410.50846 0 35835 -410.51207 -410.51207 74.923967 38.80879 -4.1021042 190.06521 -410.51207 0 Loop time of 0.031441 on 1 procs for 8 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.508463279 -410.512067439 -410.512067439 Force two-norm initial, final = 1.07043 0.219127 Force max component initial, final = 0.934334 0.162737 Final line search alpha, max atom move = 2.34408e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021656 | 0.021656 | 0.021656 | 0.0 | 68.88 Neigh | 0.0060656 | 0.0060656 | 0.0060656 | 0.0 | 19.29 Comm | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002453 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35835 -410.48427 -410.48427 494.54369 144.70325 322.25569 1016.6721 -410.48427 0 35844 -410.48696 -410.48696 135.14149 188.3206 159.77524 57.328614 -410.48696 0 Loop time of 0.0333779 on 1 procs for 9 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.484272971 -410.486961879 -410.486961879 Force two-norm initial, final = 0.934285 0.262111 Force max component initial, final = 0.870843 0.161376 Final line search alpha, max atom move = 1.04187e-07 1.68133e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023174 | 0.023174 | 0.023174 | 0.0 | 69.43 Neigh | 0.0062404 | 0.0062404 | 0.0062404 | 0.0 | 18.70 Comm | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.11 Other | | 0.002654 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 14 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 : 35844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35844 -410.46494 -410.46494 468.78851 251.26529 398.11632 756.98391 -410.46494 0 35866 -410.46894 -410.46894 38.161109 114.12014 -6.2523113 6.6154981 -410.46894 0 Loop time of 0.0458529 on 1 procs for 22 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.464941641 -410.4689387 -410.4689387 Force two-norm initial, final = 0.782718 0.120867 Force max component initial, final = 0.648587 0.0978157 Final line search alpha, max atom move = 7.97718e-07 7.80294e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030184 | 0.030184 | 0.030184 | 0.0 | 65.83 Neigh | 0.010369 | 0.010369 | 0.010369 | 0.0 | 22.61 Comm | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.003436 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 35866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35866 -410.45614 -410.45614 270.04246 155.89355 138.27657 515.95726 -410.45614 0 35867 -410.45614 -410.45614 270.04246 155.89355 138.27657 515.95726 -410.45614 0 Loop time of 0.018981 on 1 procs for 1 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456138635 -410.456138635 -410.456138635 Force two-norm initial, final = 0.490418 0.490418 Force max component initial, final = 0.442222 0.442222 Final line search alpha, max atom move = 4.3131e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015197 | 0.015197 | 0.015197 | 0.0 | 80.06 Neigh | 0.001658 | 0.001658 | 0.001658 | 0.0 | 8.73 Comm | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001525 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 35867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35867 -410.45296 -410.45296 406.60214 188.9118 192.63977 838.25487 -410.45296 0 35870 -410.45306 -410.45306 59.755008 92.989268 85.508981 0.76677481 -410.45306 0 Loop time of 0.0208371 on 1 procs for 3 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.452963196 -410.453059229 -410.453059229 Force two-norm initial, final = 0.769536 0.18397 Force max component initial, final = 0.71846 0.0797269 Final line search alpha, max atom move = 2.88994e-07 2.30406e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016095 | 0.016095 | 0.016095 | 0.0 | 77.24 Neigh | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 10.82 Comm | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001763 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 35870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35870 -410.4605 -410.4605 96.789904 126.4735 46.835013 117.0612 -410.4605 0 35872 -410.4605 -410.4605 55.417672 81.66174 11.524771 73.066506 -410.4605 0 Loop time of 0.0227201 on 1 procs for 2 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460502336 -410.460503189 -410.460503189 Force two-norm initial, final = 0.212985 0.175571 Force max component initial, final = 0.108427 0.0700108 Final line search alpha, max atom move = 2.72436e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018358 | 0.018358 | 0.018358 | 0.0 | 80.80 Neigh | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 6.58 Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.002045 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 35872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35872 -410.47663 -410.47663 -12.156617 94.079166 -116.20996 -14.339059 -410.47663 0 35874 -410.47672 -410.47672 64.787823 -21.793113 147.53512 68.621459 -410.47672 0 Loop time of 0.0168412 on 1 procs for 2 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.476628471 -410.476716576 -410.476716576 Force two-norm initial, final = 0.182483 0.190312 Force max component initial, final = 0.0996312 0.126503 Final line search alpha, max atom move = 2.94029e-07 3.71954e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014841 | 0.014841 | 0.014841 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001486 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 35874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35874 -410.49763 -410.49763 -110.64564 -64.324424 -63.252275 -204.36021 -410.49763 0 35880 -410.49862 -410.49862 149.41967 226.90047 236.03561 -14.67708 -410.49862 0 Loop time of 0.027853 on 1 procs for 6 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 = -410.497632222 -410.498615292 -410.498615292 Force two-norm initial, final = 0.246468 0.296204 Force max component initial, final = 0.175196 0.202325 Final line search alpha, max atom move = 9.42716e-08 1.90735e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020725 | 0.020725 | 0.020725 | 0.0 | 74.41 Neigh | 0.0039089 | 0.0039089 | 0.0039089 | 0.0 | 14.03 Comm | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002237 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 35880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35880 -410.5209 -410.5209 -118.94215 120.27001 -51.77316 -425.32331 -410.5209 0 35883 -410.521 -410.521 109.93991 178.00022 112.89527 38.924242 -410.521 0 Loop time of 0.0191691 on 1 procs for 3 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.520904873 -410.521004727 -410.521004727 Force two-norm initial, final = 0.398428 0.216247 Force max component initial, final = 0.364553 0.152532 Final line search alpha, max atom move = 2.50092e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015912 | 0.015912 | 0.015912 | 0.0 | 83.01 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 5.59 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001585 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 35883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35883 -410.54052 -410.54052 -210.26707 21.267663 -225.176 -426.89288 -410.54052 0 35892 -410.54329 -410.54329 130.18348 141.24337 258.73422 -9.4271652 -410.54329 0 Loop time of 0.029036 on 1 procs for 9 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.54051805 -410.543294656 -410.543294656 Force two-norm initial, final = 0.480626 0.262612 Force max component initial, final = 0.365837 0.221713 Final line search alpha, max atom move = 1.72055e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022067 | 0.022067 | 0.022067 | 0.0 | 76.00 Neigh | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 12.88 Comm | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002241 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 35892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35892 -410.56117 -410.56117 -199.2795 -22.36863 -114.46571 -461.00417 -410.56117 0 35900 -410.56278 -410.56278 2.4855251 7.6830619 -59.751519 59.525032 -410.56278 0 35913 -410.56301 -410.56301 37.930589 60.875851 14.968866 37.94705 -410.56301 0 Loop time of 0.049361 on 1 procs for 21 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.561174357 -410.563012649 -410.563012649 Force two-norm initial, final = 0.439718 0.0717075 Force max component initial, final = 0.394969 0.0521462 Final line search alpha, max atom move = 1.46308e-06 7.62939e-08 Iterations, force evaluations = 21 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037626 | 0.037626 | 0.037626 | 0.0 | 76.23 Neigh | 0.006155 | 0.006155 | 0.006155 | 0.0 | 12.47 Comm | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 3.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.10 Other | | 0.003794 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 35913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35913 -410.57716 -410.57716 -231.04896 -26.716378 -354.10056 -312.32994 -410.57716 0 35922 -410.57801 -410.57801 0.99845618 -11.192724 -37.529512 51.717604 -410.57801 0 Loop time of 0.0300019 on 1 procs for 9 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577163836 -410.57800705 -410.57800705 Force two-norm initial, final = 0.424867 0.0752744 Force max component initial, final = 0.303326 0.0443001 Final line search alpha, max atom move = 1.19746e-06 5.30478e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021944 | 0.021944 | 0.021944 | 0.0 | 73.14 Neigh | 0.0047269 | 0.0047269 | 0.0047269 | 0.0 | 15.76 Comm | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002243 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35922 -410.58462 -410.58462 -107.61804 112.44404 -344.57559 -90.722565 -410.58462 0 35924 -410.58469 -410.58469 114.55861 208.47066 16.444271 118.7609 -410.58469 0 Loop time of 0.015353 on 1 procs for 2 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.584616111 -410.584686996 -410.584686996 Force two-norm initial, final = 0.327472 0.21727 Force max component initial, final = 0.295118 0.178509 Final line search alpha, max atom move = 1.79964e-07 3.21253e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013664 | 0.013664 | 0.013664 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.15 Other | | 0.001235 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35924 -410.57799 -410.57799 222.95988 595.6164 -188.71515 261.97839 -410.57799 0 35925 -410.57799 -410.57799 222.95988 595.6164 -188.71515 261.97839 -410.57799 0 Loop time of 0.0162981 on 1 procs for 1 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577987035 -410.577987035 -410.577987035 Force two-norm initial, final = 0.582368 0.582368 Force max component initial, final = 0.510044 0.510044 Final line search alpha, max atom move = 1.86979e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014383 | 0.014383 | 0.014383 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001446 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35925 -410.55217 -410.55217 522.75569 1162.5974 -300.49929 706.1689 -410.55217 0 35932 -410.55303 -410.55303 58.848228 -28.813778 -5.3984977 210.75696 -410.55303 0 Loop time of 0.0235519 on 1 procs for 7 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.552165121 -410.553034091 -410.553034091 Force two-norm initial, final = 1.20095 0.184697 Force max component initial, final = 0.995566 0.180515 Final line search alpha, max atom move = 2.11323e-07 3.8147e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017769 | 0.017769 | 0.017769 | 0.0 | 75.44 Neigh | 0.0031426 | 0.0031426 | 0.0031426 | 0.0 | 13.34 Comm | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.001778 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35932 -410.50565 -410.50565 468.58329 539.86438 -49.706778 915.59228 -410.50565 0 35942 -410.50792 -410.50792 83.261363 130.7613 -32.202766 151.22556 -410.50792 0 Loop time of 0.027529 on 1 procs for 10 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.505647419 -410.507918271 -410.507918271 Force two-norm initial, final = 0.938568 0.188106 Force max component initial, final = 0.784304 0.129537 Final line search alpha, max atom move = 1.97057e-07 2.55261e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020144 | 0.020144 | 0.020144 | 0.0 | 73.17 Neigh | 0.004283 | 0.004283 | 0.004283 | 0.0 | 15.56 Comm | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.002098 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35942 -410.44009 -410.44009 528.79865 559.84955 -33.389952 1059.9363 -410.44009 0 35956 -410.44491 -410.44491 77.69846 66.59756 119.019 47.47882 -410.44491 0 Loop time of 0.0379181 on 1 procs for 14 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440085467 -410.444912687 -410.444912687 Force two-norm initial, final = 1.06386 0.145703 Force max component initial, final = 0.908197 0.102039 Final line search alpha, max atom move = 3.73847e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025884 | 0.025884 | 0.025884 | 0.0 | 68.26 Neigh | 0.007828 | 0.007828 | 0.007828 | 0.0 | 20.64 Comm | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002728 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 15 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 : 35956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35956 -410.35976 -410.35976 518.4183 297.32333 146.18297 1111.7486 -410.35976 0 35980 -410.36772 -410.36772 34.546734 52.948919 63.018148 -12.326866 -410.36772 0 Loop time of 0.057091 on 1 procs for 24 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.359761749 -410.367716114 -410.367716114 Force two-norm initial, final = 1.05979 0.116432 Force max component initial, final = 0.952903 0.0540345 Final line search alpha, max atom move = 6.1074e-07 3.30011e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040143 | 0.040143 | 0.040143 | 0.0 | 70.31 Neigh | 0.010156 | 0.010156 | 0.010156 | 0.0 | 17.79 Comm | 0.0022316 | 0.0022316 | 0.0022316 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.07 Other | | 0.004521 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 35980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35980 -410.27286 -410.27286 446.93283 87.370529 113.91695 1139.511 -410.27286 0 35995 -410.2799 -410.2799 79.507237 57.958958 84.82583 95.736922 -410.2799 0 Loop time of 0.0352089 on 1 procs for 15 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.272857015 -410.279898304 -410.279898304 Force two-norm initial, final = 1.03861 0.183939 Force max component initial, final = 0.977063 0.0820745 Final line search alpha, max atom move = 2.32392e-07 1.90735e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024595 | 0.024595 | 0.024595 | 0.0 | 69.85 Neigh | 0.0064871 | 0.0064871 | 0.0064871 | 0.0 | 18.42 Comm | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002671 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 35995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35995 -410.1765 -410.1765 471.43625 -66.397222 153.87949 1326.8265 -410.1765 0 36000 -410.18297 -410.18297 -1804.7603 -2586.4698 -2445.1333 -382.67774 -410.18297 0 36051 -410.19384 -410.19384 54.580382 172.64648 69.451857 -78.357189 -410.19384 0 Loop time of 0.0935071 on 1 procs for 56 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.176499714 -410.193836943 -410.193836943 Force two-norm initial, final = 1.23742 0.190764 Force max component initial, final = 1.13801 0.148187 Final line search alpha, max atom move = 1.74284e-07 2.58267e-08 Iterations, force evaluations = 56 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061811 | 0.061811 | 0.061811 | 0.0 | 66.10 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 22.45 Comm | 0.0037217 | 0.0037217 | 0.0037217 | 0.0 | 3.98 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.07 Other | | 0.006902 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19459 ave 19459 max 19459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19459 Ave neighs/atom = 167.75 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 : 36051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36051 -410.09719 -410.09719 418.32169 -25.195849 144.8132 1135.3477 -410.09719 0 36083 -410.1061 -410.1061 52.344636 75.237718 85.723946 -3.9277547 -410.1061 0 Loop time of 0.0744011 on 1 procs for 32 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.097186759 -410.106098727 -410.106098727 Force two-norm initial, final = 1.03489 0.135767 Force max component initial, final = 0.974114 0.0735715 Final line search alpha, max atom move = 5.18502e-07 3.8147e-08 Iterations, force evaluations = 32 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050602 | 0.050602 | 0.050602 | 0.0 | 68.01 Neigh | 0.01491 | 0.01491 | 0.01491 | 0.0 | 20.04 Comm | 0.0028555 | 0.0028555 | 0.0028555 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.08 Other | | 0.005972 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 36083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36083 -410.01578 -410.01578 425.53028 -97.624127 158.58825 1215.6267 -410.01578 0 36097 -410.02324 -410.02324 40.985394 79.041065 38.173189 5.7419285 -410.02324 0 Loop time of 0.0389991 on 1 procs for 14 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.015784173 -410.02324178 -410.02324178 Force two-norm initial, final = 1.12496 0.145716 Force max component initial, final = 1.04333 0.0678816 Final line search alpha, max atom move = 2.83222e-07 1.92256e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029357 | 0.029357 | 0.029357 | 0.0 | 75.28 Neigh | 0.0048444 | 0.0048444 | 0.0048444 | 0.0 | 12.42 Comm | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.003401 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19188 ave 19188 max 19188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19188 Ave neighs/atom = 165.414 Neighbor list builds = 9 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 : 36097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36097 -409.94451 -409.94451 431.43812 7.8241084 97.445813 1189.0444 -409.94451 0 36100 -409.94534 -409.94534 615.20629 528.97609 505.33868 811.30411 -409.94534 0 36123 -409.95606 -409.95606 76.773534 61.699648 206.72288 -38.101932 -409.95606 0 Loop time of 0.0574141 on 1 procs for 26 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.944508063 -409.956056596 -409.956056596 Force two-norm initial, final = 1.09994 0.225385 Force max component initial, final = 1.02089 0.177576 Final line search alpha, max atom move = 2.14821e-07 3.8147e-08 Iterations, force evaluations = 26 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04089 | 0.04089 | 0.04089 | 0.0 | 71.22 Neigh | 0.0097172 | 0.0097172 | 0.0097172 | 0.0 | 16.92 Comm | 0.0021064 | 0.0021064 | 0.0021064 | 0.0 | 3.67 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.004633 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 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 : 36123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36123 -409.89653 -409.89653 438.49255 70.323041 239.8899 1005.2647 -409.89653 0 36200 -409.91956 -409.91956 84.69833 49.968454 166.25368 37.872855 -409.91956 0 36202 -409.91956 -409.91956 78.299213 42.958331 160.93275 31.006561 -409.91956 0 Loop time of 0.132952 on 1 procs for 79 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 = -409.896532584 -409.919563204 -409.919563204 Force two-norm initial, final = 0.952785 0.165916 Force max component initial, final = 0.863419 0.138274 Final line search alpha, max atom move = 2.7588e-07 3.8147e-08 Iterations, force evaluations = 79 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085622 | 0.085622 | 0.085622 | 0.0 | 64.40 Neigh | 0.032192 | 0.032192 | 0.032192 | 0.0 | 24.21 Comm | 0.0053525 | 0.0053525 | 0.0053525 | 0.0 | 4.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.07 Other | | 0.00967 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 36202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36202 -409.88387 -409.88387 314.02307 20.129634 154.18963 767.74995 -409.88387 0 36213 -409.8856 -409.8856 45.15725 75.477715 70.512302 -10.518268 -409.8856 0 Loop time of 0.0337191 on 1 procs for 11 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.883870086 -409.885604917 -409.885604917 Force two-norm initial, final = 0.694691 0.128362 Force max component initial, final = 0.659669 0.0648756 Final line search alpha, max atom move = 4.64455e-07 3.01318e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023031 | 0.023031 | 0.023031 | 0.0 | 68.30 Neigh | 0.0070639 | 0.0070639 | 0.0070639 | 0.0 | 20.95 Comm | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.002351 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 36213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36213 -409.86058 -409.86058 159.63834 -34.913103 35.260882 478.56723 -409.86058 0 36222 -409.8616 -409.8616 23.332776 18.797362 16.209911 34.991056 -409.8616 0 Loop time of 0.0301511 on 1 procs for 9 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.860584374 -409.861599772 -409.861599772 Force two-norm initial, final = 0.425736 0.083106 Force max component initial, final = 0.411299 0.0300702 Final line search alpha, max atom move = 1.66369e-06 5.00276e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022442 | 0.022442 | 0.022442 | 0.0 | 74.43 Neigh | 0.0041447 | 0.0041447 | 0.0041447 | 0.0 | 13.75 Comm | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002448 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 36222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36222 -409.84409 -409.84409 49.350479 -142.62131 -33.126483 323.79923 -409.84409 0 36237 -409.84501 -409.84501 104.81333 25.943832 188.39171 100.10446 -409.84501 0 Loop time of 0.0398929 on 1 procs for 15 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.844094449 -409.845007509 -409.845007509 Force two-norm initial, final = 0.317375 0.19305 Force max component initial, final = 0.278318 0.161944 Final line search alpha, max atom move = 2.35557e-07 3.8147e-08 Iterations, force evaluations = 15 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029291 | 0.029291 | 0.029291 | 0.0 | 73.42 Neigh | 0.0061128 | 0.0061128 | 0.0061128 | 0.0 | 15.32 Comm | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002952 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 36237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36237 -409.83375 -409.83375 89.409927 -122.07519 142.61651 247.68846 -409.83375 0 36253 -409.83417 -409.83417 149.76355 259.12281 147.28714 42.880709 -409.83417 0 Loop time of 0.0509632 on 1 procs for 16 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.833751696 -409.834166319 -409.834166319 Force two-norm initial, final = 0.276378 0.262259 Force max component initial, final = 0.212891 0.222767 Final line search alpha, max atom move = 8.56554e-08 1.90812e-08 Iterations, force evaluations = 16 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035353 | 0.035353 | 0.035353 | 0.0 | 69.37 Neigh | 0.0096519 | 0.0096519 | 0.0096519 | 0.0 | 18.94 Comm | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003968 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 36253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36253 -409.82904 -409.82904 133.3047 183.09815 118.53461 98.281348 -409.82904 0 36254 -409.82904 -409.82904 133.3047 183.09815 118.53461 98.281348 -409.82904 0 Loop time of 0.0171101 on 1 procs for 1 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.829040217 -409.829040217 -409.829040217 Force two-norm initial, final = 0.21092 0.21092 Force max component initial, final = 0.157369 0.157369 Final line search alpha, max atom move = 2.42405e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015117 | 0.015117 | 0.015117 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001482 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36254 -409.8301 -409.8301 137.30691 210.09093 114.28568 87.544114 -409.8301 0 36256 -409.8301 -409.8301 134.43891 206.73955 111.49793 85.079254 -409.8301 0 Loop time of 0.0178699 on 1 procs for 2 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.830104396 -409.830104688 -409.830104688 Force two-norm initial, final = 0.223657 0.219571 Force max component initial, final = 0.180569 0.177688 Final line search alpha, max atom move = 2.14685e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015752 | 0.015752 | 0.015752 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001564 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36256 -409.83721 -409.83721 154.65577 328.62549 130.15226 5.1895667 -409.83721 0 36257 -409.83721 -409.83721 154.65577 328.62549 130.15226 5.1895667 -409.83721 0 Loop time of 0.0151999 on 1 procs for 1 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.837206568 -409.837206568 -409.837206568 Force two-norm initial, final = 0.306465 0.306465 Force max component initial, final = 0.282447 0.282447 Final line search alpha, max atom move = 6.75294e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01345 | 0.01345 | 0.01345 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.08 Other | | 0.001297 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 36257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36257 -409.84986 -409.84986 166.29939 502.53607 163.58792 -167.22582 -409.84986 0 36261 -409.84995 -409.84995 29.828527 32.118579 17.9106 39.456401 -409.84995 0 Loop time of 0.0174041 on 1 procs for 4 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.849863576 -409.849951856 -409.849951856 Force two-norm initial, final = 0.478914 0.0659724 Force max component initial, final = 0.43192 0.0339218 Final line search alpha, max atom move = 2.24285e-06 7.60816e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013954 | 0.013954 | 0.013954 | 0.0 | 80.18 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 8.91 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001318 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 36261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36261 -409.86792 -409.86792 -6.6129212 196.24479 50.916926 -267.00048 -409.86792 0 36270 -409.86843 -409.86843 33.921211 -15.233731 29.403389 87.593974 -409.86843 0 Loop time of 0.0251441 on 1 procs for 9 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.867924714 -409.868432192 -409.868432192 Force two-norm initial, final = 0.30575 0.089938 Force max component initial, final = 0.229504 0.0753038 Final line search alpha, max atom move = 1.4555e-06 1.09605e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019744 | 0.019744 | 0.019744 | 0.0 | 78.52 Neigh | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 9.19 Comm | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002185 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 36270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36270 -409.89271 -409.89271 -92.952258 78.47992 47.292724 -404.62942 -409.89271 0 36282 -409.89409 -409.89409 123.83571 63.35853 178.8186 129.33001 -409.89409 0 Loop time of 0.0343349 on 1 procs for 12 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.892710267 -409.894092592 -409.894092592 Force two-norm initial, final = 0.381413 0.201876 Force max component initial, final = 0.347787 0.153674 Final line search alpha, max atom move = 2.48234e-07 3.8147e-08 Iterations, force evaluations = 12 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026089 | 0.026089 | 0.026089 | 0.0 | 75.98 Neigh | 0.004355 | 0.004355 | 0.004355 | 0.0 | 12.68 Comm | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002643 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36282 -409.92707 -409.92707 -116.306 61.110087 169.24301 -579.27109 -409.92707 0 36299 -409.92958 -409.92958 109.33683 117.26725 145.78103 64.962218 -409.92958 0 Loop time of 0.0419021 on 1 procs for 17 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.92707003 -409.929578163 -409.929578163 Force two-norm initial, final = 0.556449 0.181109 Force max component initial, final = 0.497793 0.125237 Final line search alpha, max atom move = 3.04598e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031593 | 0.031593 | 0.031593 | 0.0 | 75.40 Neigh | 0.00525 | 0.00525 | 0.00525 | 0.0 | 12.53 Comm | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.003539 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36299 -409.97322 -409.97322 -217.39525 65.229683 108.36903 -825.78444 -409.97322 0 36300 -409.97345 -409.97345 236.89641 298.17111 311.51486 101.00326 -409.97345 0 36313 -409.97819 -409.97819 57.981987 73.114493 44.667838 56.163631 -409.97819 0 Loop time of 0.0384629 on 1 procs for 14 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.973218126 -409.97819158 -409.97819158 Force two-norm initial, final = 0.76335 0.15225 Force max component initial, final = 0.709465 0.0627913 Final line search alpha, max atom move = 3.0376e-07 1.90735e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027219 | 0.027219 | 0.027219 | 0.0 | 70.77 Neigh | 0.0069251 | 0.0069251 | 0.0069251 | 0.0 | 18.00 Comm | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 3.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002841 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 13 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 : 36313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36313 -410.03318 -410.03318 -297.83453 68.477846 -13.902137 -948.07931 -410.03318 0 36342 -410.04448 -410.04448 16.283231 10.576361 -28.002707 66.276038 -410.04448 0 Loop time of 0.0506201 on 1 procs for 29 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.03318182 -410.044483184 -410.044483184 Force two-norm initial, final = 0.884411 0.0878683 Force max component initial, final = 0.81428 0.056934 Final line search alpha, max atom move = 1.34004e-06 7.62939e-08 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035059 | 0.035059 | 0.035059 | 0.0 | 69.26 Neigh | 0.0099723 | 0.0099723 | 0.0099723 | 0.0 | 19.70 Comm | 0.0019536 | 0.0019536 | 0.0019536 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003602 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 36342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36342 -410.1127 -410.1127 -343.19181 105.3124 -105.1371 -1029.7507 -410.1127 0 36358 -410.11964 -410.11964 -67.884763 -69.911599 -106.72779 -27.014894 -410.11964 0 Loop time of 0.036247 on 1 procs for 16 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 = -410.112698999 -410.119642763 -410.119642763 Force two-norm initial, final = 0.944186 0.151254 Force max component initial, final = 0.884044 0.0915973 Final line search alpha, max atom move = 5.2967e-07 4.85163e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025445 | 0.025445 | 0.025445 | 0.0 | 70.20 Neigh | 0.0067592 | 0.0067592 | 0.0067592 | 0.0 | 18.65 Comm | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.00265 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 36358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36358 -410.19234 -410.19234 -434.82187 29.139037 -188.42636 -1145.1783 -410.19234 0 36370 -410.19744 -410.19744 78.338571 38.862371 93.358547 102.79479 -410.19744 0 Loop time of 0.0374169 on 1 procs for 12 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.192335395 -410.197444534 -410.197444534 Force two-norm initial, final = 1.0449 0.199991 Force max component initial, final = 0.982807 0.0882364 Final line search alpha, max atom move = 2.16163e-07 1.90735e-08 Iterations, force evaluations = 12 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026554 | 0.026554 | 0.026554 | 0.0 | 70.97 Neigh | 0.0066841 | 0.0066841 | 0.0066841 | 0.0 | 17.86 Comm | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002714 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 36370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36370 -410.26552 -410.26552 -305.7244 39.03029 19.882253 -976.08574 -410.26552 0 36399 -410.29069 -410.29069 78.809058 160.91579 -38.675028 114.18641 -410.29069 0 Loop time of 0.058373 on 1 procs for 29 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.265523361 -410.290686453 -410.290686453 Force two-norm initial, final = 0.915362 0.218611 Force max component initial, final = 0.837303 0.13792 Final line search alpha, max atom move = 1.38294e-07 1.90735e-08 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040733 | 0.040733 | 0.040733 | 0.0 | 69.78 Neigh | 0.010748 | 0.010748 | 0.010748 | 0.0 | 18.41 Comm | 0.0022471 | 0.0022471 | 0.0022471 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.08 Other | | 0.004599 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 36399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36399 -410.36465 -410.36465 -381.52997 4.2614558 -97.134034 -1051.7173 -410.36465 0 36400 -410.36494 -410.36494 275.25911 431.88975 371.05532 22.83227 -410.36494 0 36440 -410.38156 -410.38156 90.638476 91.362146 107.85757 72.695715 -410.38156 0 Loop time of 0.07039 on 1 procs for 41 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.364647746 -410.381563657 -410.381563657 Force two-norm initial, final = 0.964369 0.178767 Force max component initial, final = 0.90167 0.0924283 Final line search alpha, max atom move = 3.04504e-07 2.81448e-08 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043404 | 0.043404 | 0.043404 | 0.0 | 61.66 Neigh | 0.019183 | 0.019183 | 0.019183 | 0.0 | 27.25 Comm | 0.0029655 | 0.0029655 | 0.0029655 | 0.0 | 4.21 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004776 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36440 -410.45201 -410.45201 -425.04144 -262.03948 81.840035 -1094.9249 -410.45201 0 36457 -410.45897 -410.45897 59.129481 -26.201198 120.54609 83.043548 -410.45897 0 Loop time of 0.0336909 on 1 procs for 17 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.452007051 -410.458973588 -410.458973588 Force two-norm initial, final = 1.03326 0.151643 Force max component initial, final = 0.938209 0.103239 Final line search alpha, max atom move = 3.69503e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02491 | 0.02491 | 0.02491 | 0.0 | 73.94 Neigh | 0.0048761 | 0.0048761 | 0.0048761 | 0.0 | 14.47 Comm | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002651 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36457 -410.51517 -410.51517 -458.33729 -562.535 130.02296 -942.49982 -410.51517 0 36483 -410.52441 -410.52441 98.526099 219.66174 140.42462 -64.508057 -410.52441 0 Loop time of 0.0424268 on 1 procs for 26 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.515173635 -410.524409076 -410.524409076 Force two-norm initial, final = 0.992707 0.254539 Force max component initial, final = 0.80726 0.188097 Final line search alpha, max atom move = 1.04416e-07 1.96404e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030552 | 0.030552 | 0.030552 | 0.0 | 72.01 Neigh | 0.0070364 | 0.0070364 | 0.0070364 | 0.0 | 16.58 Comm | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.003198 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 36483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36483 -410.56651 -410.56651 -363.35961 -425.3416 221.48079 -886.21801 -410.56651 0 36492 -410.56909 -410.56909 110.10905 0.84374744 125.63853 203.84486 -410.56909 0 Loop time of 0.0263789 on 1 procs for 9 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.566510594 -410.569088495 -410.569088495 Force two-norm initial, final = 0.893495 0.227837 Force max component initial, final = 0.758681 0.174541 Final line search alpha, max atom move = 2.18556e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019352 | 0.019352 | 0.019352 | 0.0 | 73.36 Neigh | 0.0040364 | 0.0040364 | 0.0040364 | 0.0 | 15.30 Comm | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.00199 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 11 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 : 36492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36492 -410.59003 -410.59003 -181.87645 -583.49863 301.51756 -263.64827 -410.59003 0 36500 -410.59248 -410.59248 -8.2177595 84.703297 -136.53363 27.177057 -410.59248 0 36536 -410.60217 -410.60217 68.320385 107.75388 17.161423 80.045854 -410.60217 0 Loop time of 0.0673621 on 1 procs for 44 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.590027217 -410.602167914 -410.602167914 Force two-norm initial, final = 0.630903 0.134662 Force max component initial, final = 0.499346 0.0922283 Final line search alpha, max atom move = 4.13615e-07 3.8147e-08 Iterations, force evaluations = 44 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051598 | 0.051598 | 0.051598 | 0.0 | 76.60 Neigh | 0.0073049 | 0.0073049 | 0.0073049 | 0.0 | 10.84 Comm | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 3.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.11 Other | | 0.005965 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 36536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36536 -410.60438 -410.60438 26.044005 -276.22098 335.71435 18.638647 -410.60438 0 36564 -410.60691 -410.60691 67.336864 0.46755241 69.63764 131.9054 -410.60691 0 Loop time of 0.0431039 on 1 procs for 28 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.604384761 -410.606911189 -410.606911189 Force two-norm initial, final = 0.37958 0.147731 Force max component initial, final = 0.287229 0.11286 Final line search alpha, max atom move = 3.06016e-07 3.45368e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033344 | 0.033344 | 0.033344 | 0.0 | 77.36 Neigh | 0.0048423 | 0.0048423 | 0.0048423 | 0.0 | 11.23 Comm | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.003388 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 36564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36564 -410.5917 -410.5917 291.77482 -102.97954 503.27447 475.02953 -410.5917 0 36573 -410.59247 -410.59247 72.458549 145.54057 53.243403 18.591678 -410.59247 0 Loop time of 0.0330849 on 1 procs for 9 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.591695618 -410.59247226 -410.59247226 Force two-norm initial, final = 0.613291 0.150069 Force max component initial, final = 0.430572 0.124574 Final line search alpha, max atom move = 2.67355e-07 3.33054e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023575 | 0.023575 | 0.023575 | 0.0 | 71.26 Neigh | 0.0057607 | 0.0057607 | 0.0057607 | 0.0 | 17.41 Comm | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002547 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 36573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36573 -410.59666 -410.59666 30.762225 132.63571 12.812952 -53.161989 -410.59666 0 36574 -410.59666 -410.59666 30.762225 132.63571 12.812952 -53.161989 -410.59666 0 Loop time of 0.0215371 on 1 procs for 1 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.5966601 -410.5966601 -410.5966601 Force two-norm initial, final = 0.144321 0.144321 Force max component initial, final = 0.113493 0.113493 Final line search alpha, max atom move = 3.36116e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018645 | 0.018645 | 0.018645 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.002218 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36574 -410.57152 -410.57152 448.889 248.24474 501.54612 596.87613 -410.57152 0 36577 -410.57153 -410.57153 79.073134 -56.493087 118.42934 175.28315 -410.57153 0 Loop time of 0.025913 on 1 procs for 3 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.571520978 -410.571525449 -410.571525449 Force two-norm initial, final = 0.712987 0.230584 Force max component initial, final = 0.510733 0.150007 Final line search alpha, max atom move = 1.27151e-07 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019383 | 0.019383 | 0.019383 | 0.0 | 74.80 Neigh | 0.0033081 | 0.0033081 | 0.0033081 | 0.0 | 12.77 Comm | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002272 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 36577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36577 -410.53799 -410.53799 581.29074 116.49768 609.22578 1018.1488 -410.53799 0 36595 -410.54478 -410.54478 145.22556 183.44187 13.123985 239.11082 -410.54478 0 Loop time of 0.042877 on 1 procs for 18 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.537994711 -410.544779624 -410.544779624 Force two-norm initial, final = 1.06918 0.26808 Force max component initial, final = 0.871441 0.204653 Final line search alpha, max atom move = 1.56091e-07 3.19445e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030711 | 0.030711 | 0.030711 | 0.0 | 71.63 Neigh | 0.0068948 | 0.0068948 | 0.0068948 | 0.0 | 16.08 Comm | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.003644 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 36595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36595 -410.51294 -410.51294 628.32814 334.07769 428.85231 1122.0544 -410.51294 0 36600 -410.51502 -410.51502 21.952737 -394.87743 -390.58991 851.32555 -410.51502 0 36606 -410.51649 -410.51649 123.05979 94.158528 164.99935 110.0215 -410.51649 0 Loop time of 0.0304701 on 1 procs for 11 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.512941294 -410.516487109 -410.516487109 Force two-norm initial, final = 1.08549 0.206438 Force max component initial, final = 0.960682 0.141338 Final line search alpha, max atom move = 2.11006e-07 2.98231e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020804 | 0.020804 | 0.020804 | 0.0 | 68.28 Neigh | 0.005995 | 0.005995 | 0.005995 | 0.0 | 19.68 Comm | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 4.15 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002358 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4229 ave 4229 max 4229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 36606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36606 -410.48701 -410.48701 544.28251 188.8601 500.75093 943.23652 -410.48701 0 36618 -410.49086 -410.49086 252.81545 285.30539 116.29204 356.8489 -410.49086 0 Loop time of 0.0289779 on 1 procs for 12 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487013641 -410.490863004 -410.490863004 Force two-norm initial, final = 0.95766 0.413013 Force max component initial, final = 0.807895 0.305631 Final line search alpha, max atom move = 4.86113e-08 1.48571e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020725 | 0.020725 | 0.020725 | 0.0 | 71.52 Neigh | 0.004842 | 0.004842 | 0.004842 | 0.0 | 16.71 Comm | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002277 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 13 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 : 36618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36618 -410.46781 -410.46781 585.19006 337.63709 358.05819 1059.8749 -410.46781 0 36625 -410.47039 -410.47039 111.72111 118.41547 130.74445 86.003409 -410.47039 0 Loop time of 0.028991 on 1 procs for 7 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467805123 -410.470391808 -410.470391808 Force two-norm initial, final = 1.01832 0.257755 Force max component initial, final = 0.908008 0.112071 Final line search alpha, max atom move = 1.50775e-07 1.68974e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020162 | 0.020162 | 0.020162 | 0.0 | 69.55 Neigh | 0.0052526 | 0.0052526 | 0.0052526 | 0.0 | 18.12 Comm | 0.001133 | 0.001133 | 0.001133 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002414 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 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 : 36625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36625 -410.45759 -410.45759 345.81675 160.37415 274.71008 602.36601 -410.45759 0 36626 -410.45759 -410.45759 345.81675 160.37415 274.71008 602.36601 -410.45759 0 Loop time of 0.0217719 on 1 procs for 1 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457589689 -410.457589689 -410.457589689 Force two-norm initial, final = 0.609468 0.609468 Force max component initial, final = 0.516254 0.516254 Final line search alpha, max atom move = 1.8473e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017885 | 0.017885 | 0.017885 | 0.0 | 82.15 Neigh | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 4.37 Comm | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002193 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 36626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36626 -410.45435 -410.45435 484.34162 193.56721 327.683 931.77464 -410.45435 0 36653 -410.45933 -410.45933 69.654317 154.29007 18.361036 36.311847 -410.45933 0 Loop time of 0.066896 on 1 procs for 27 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454348463 -410.459332568 -410.459332568 Force two-norm initial, final = 0.883029 0.17813 Force max component initial, final = 0.798571 0.13229 Final line search alpha, max atom move = 2.8836e-07 3.8147e-08 Iterations, force evaluations = 27 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041043 | 0.041043 | 0.041043 | 0.0 | 61.35 Neigh | 0.018431 | 0.018431 | 0.018431 | 0.0 | 27.55 Comm | 0.0028555 | 0.0028555 | 0.0028555 | 0.0 | 4.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.09 Other | | 0.004507 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36653 -410.46703 -410.46703 99.464663 183.64357 -21.645482 136.3959 -410.46703 0 36654 -410.46703 -410.46703 99.464663 183.64357 -21.645482 136.3959 -410.46703 0 Loop time of 0.0138209 on 1 procs for 1 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.467032959 -410.467032959 -410.467032959 Force two-norm initial, final = 0.223551 0.223551 Force max component initial, final = 0.157438 0.157438 Final line search alpha, max atom move = 2.42299e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012164 | 0.012164 | 0.012164 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.13 Other | | 0.001225 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 36654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36654 -410.4828 -410.4828 21.879671 185.68799 -151.79296 31.74398 -410.4828 0 36668 -410.4851 -410.4851 27.301367 62.955572 36.914562 -17.966033 -410.4851 0 Loop time of 0.0366719 on 1 procs for 14 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.482800867 -410.48509791 -410.48509791 Force two-norm initial, final = 0.231107 0.117492 Force max component initial, final = 0.159191 0.0539653 Final line search alpha, max atom move = 7.0688e-07 3.8147e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028587 | 0.028587 | 0.028587 | 0.0 | 77.95 Neigh | 0.003449 | 0.003449 | 0.003449 | 0.0 | 9.40 Comm | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.12 Other | | 0.003329 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 36668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36668 -410.50545 -410.50545 -158.64311 9.7070683 -177.20177 -308.43463 -410.50545 0 36675 -410.50578 -410.50578 143.35131 135.50885 207.91601 86.629073 -410.50578 0 Loop time of 0.0216279 on 1 procs for 7 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.50544504 -410.505777063 -410.505777063 Force two-norm initial, final = 0.314695 0.228126 Force max component initial, final = 0.264416 0.178229 Final line search alpha, max atom move = 1.67231e-07 2.98054e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016996 | 0.016996 | 0.016996 | 0.0 | 78.58 Neigh | 0.0022869 | 0.0022869 | 0.0022869 | 0.0 | 10.57 Comm | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001611 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 36675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36675 -410.52637 -410.52637 -129.7939 17.99271 -77.764688 -329.60972 -410.52637 0 36678 -410.52647 -410.52647 35.185363 35.688102 25.019928 44.848058 -410.52647 0 Loop time of 0.0213101 on 1 procs for 3 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.526367532 -410.526465899 -410.526465899 Force two-norm initial, final = 0.325114 0.153451 Force max component initial, final = 0.282507 0.0494834 Final line search alpha, max atom move = 4.96173e-07 2.45523e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017243 | 0.017243 | 0.017243 | 0.0 | 80.91 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 7.35 Comm | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001752 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 36678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36678 -410.54394 -410.54394 -283.79399 -127.06336 -308.12671 -416.1919 -410.54394 0 36700 -410.54867 -410.54867 -39.571124 -43.087524 -29.885876 -45.739971 -410.54867 0 36703 -410.54868 -410.54868 35.758349 42.589226 40.243775 24.442047 -410.54868 0 Loop time of 0.0426669 on 1 procs for 25 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.543939981 -410.548675664 -410.548675664 Force two-norm initial, final = 0.53863 0.0640287 Force max component initial, final = 0.356673 0.0364914 Final line search alpha, max atom move = 1.8563e-06 6.77391e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03075 | 0.03075 | 0.03075 | 0.0 | 72.07 Neigh | 0.0072439 | 0.0072439 | 0.0072439 | 0.0 | 16.98 Comm | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.003083 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 36703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36703 -410.56567 -410.56567 -297.22313 -128.38369 -339.78445 -423.50125 -410.56567 0 36712 -410.56689 -410.56689 17.125986 9.2941811 -39.400306 81.484083 -410.56689 0 Loop time of 0.02584 on 1 procs for 9 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.565670262 -410.5668903 -410.5668903 Force two-norm initial, final = 0.503051 0.0999407 Force max component initial, final = 0.362853 0.069812 Final line search alpha, max atom move = 9.92864e-07 6.93138e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019282 | 0.019282 | 0.019282 | 0.0 | 74.62 Neigh | 0.003844 | 0.003844 | 0.003844 | 0.0 | 14.88 Comm | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001805 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 36712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36712 -410.57987 -410.57987 -250.39723 -81.178563 -408.03106 -261.98206 -410.57987 0 36719 -410.58096 -410.58096 126.38775 80.854128 155.33572 142.97341 -410.58096 0 Loop time of 0.0191219 on 1 procs for 7 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.579871246 -410.580956196 -410.580956196 Force two-norm initial, final = 0.438374 0.203714 Force max component initial, final = 0.349519 0.133058 Final line search alpha, max atom move = 2.02538e-07 2.69493e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016986 | 0.016986 | 0.016986 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001574 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 36719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36719 -410.5865 -410.5865 21.060066 207.28815 -154.28339 10.175437 -410.5865 0 36727 -410.58701 -410.58701 82.618814 131.04952 150.39903 -33.592112 -410.58701 0 Loop time of 0.023999 on 1 procs for 8 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.586498842 -410.587009803 -410.587009803 Force two-norm initial, final = 0.230484 0.183347 Force max component initial, final = 0.177515 0.12882 Final line search alpha, max atom move = 2.96126e-07 3.8147e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019824 | 0.019824 | 0.019824 | 0.0 | 82.60 Neigh | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 6.33 Comm | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001865 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 36727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36727 -410.57884 -410.57884 200.67445 536.45287 -59.912715 125.48319 -410.57884 0 36729 -410.57887 -410.57887 -32.834308 190.03465 -212.89037 -75.647199 -410.57887 0 Loop time of 0.019721 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.578843554 -410.578866441 -410.578866441 Force two-norm initial, final = 0.480628 0.263913 Force max component initial, final = 0.459382 0.182339 Final line search alpha, max atom move = 1.04605e-07 1.90735e-08 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017503 | 0.017503 | 0.017503 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001637 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 36729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36729 -410.55101 -410.55101 278.8747 773.12379 -325.90807 389.4084 -410.55101 0 36731 -410.55104 -410.55104 206.89639 667.12556 -353.15438 306.71798 -410.55104 0 Loop time of 0.0180609 on 1 procs for 2 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55101339 -410.551042564 -410.551042564 Force two-norm initial, final = 0.816109 0.724752 Force max component initial, final = 0.662163 0.57138 Final line search alpha, max atom move = 1.66907e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01598 | 0.01598 | 0.01598 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001508 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 36731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36731 -410.49875 -410.49875 632.7306 1251.5994 -402.66145 1049.2539 -410.49875 0 36793 -410.50716 -410.50716 43.021255 56.7683 43.553012 28.742453 -410.50716 0 Loop time of 0.14004 on 1 procs for 62 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498754928 -410.507160348 -410.507160348 Force two-norm initial, final = 1.49959 0.077256 Force max component initial, final = 1.07202 0.0486113 Final line search alpha, max atom move = 0.0257142 0.00125 Iterations, force evaluations = 62 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11302 | 0.11302 | 0.11302 | 0.0 | 80.71 Neigh | 0.008096 | 0.008096 | 0.008096 | 0.0 | 5.78 Comm | 0.0047235 | 0.0047235 | 0.0047235 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.10 Other | | 0.01405 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 21 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 : 36793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36793 -410.43924 -410.43924 490.7147 480.51561 46.425621 945.20286 -410.43924 0 36800 -410.44249 -410.44249 -206.99206 -145.48979 -287.25068 -188.2357 -410.44249 0 36816 -410.44394 -410.44394 51.076122 62.428279 45.159581 45.640505 -410.44394 0 Loop time of 0.0467 on 1 procs for 23 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439236041 -410.443936776 -410.443936776 Force two-norm initial, final = 0.949348 0.0940936 Force max component initial, final = 0.809909 0.0535052 Final line search alpha, max atom move = 6.72147e-07 3.59634e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033094 | 0.033094 | 0.033094 | 0.0 | 70.87 Neigh | 0.0082309 | 0.0082309 | 0.0082309 | 0.0 | 17.63 Comm | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 3.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003523 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 36816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36816 -410.36093 -410.36093 489.36127 287.02028 78.115334 1102.9482 -410.36093 0 36830 -410.36556 -410.36556 86.927794 91.77945 119.32415 49.679782 -410.36556 0 Loop time of 0.038636 on 1 procs for 14 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.360931292 -410.365562238 -410.365562238 Force two-norm initial, final = 1.02499 0.152502 Force max component initial, final = 0.945377 0.102319 Final line search alpha, max atom move = 3.72824e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027087 | 0.027087 | 0.027087 | 0.0 | 70.11 Neigh | 0.0068984 | 0.0068984 | 0.0068984 | 0.0 | 17.85 Comm | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Other | | 0.003143 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 36830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36830 -410.26932 -410.26932 505.825 123.30044 174.97499 1219.1996 -410.26932 0 36868 -410.27963 -410.27963 57.514424 81.450496 101.68565 -10.592878 -410.27963 0 Loop time of 0.068341 on 1 procs for 38 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.269317194 -410.279626244 -410.279626244 Force two-norm initial, final = 1.12815 0.126757 Force max component initial, final = 1.04534 0.0872125 Final line search alpha, max atom move = 4.37403e-07 3.8147e-08 Iterations, force evaluations = 38 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043711 | 0.043711 | 0.043711 | 0.0 | 63.96 Neigh | 0.017028 | 0.017028 | 0.017028 | 0.0 | 24.92 Comm | 0.002775 | 0.002775 | 0.002775 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.004777 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 36868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36868 -410.17993 -410.17993 443.54213 -41.427642 171.00411 1201.0499 -410.17993 0 36900 -410.19112 -410.19112 -56.035349 -123.13183 -29.289005 -15.685209 -410.19112 0 36908 -410.19205 -410.19205 128.56551 136.86455 33.736326 215.09566 -410.19205 0 Loop time of 0.0806849 on 1 procs for 40 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 = -410.179926891 -410.192050513 -410.192050513 Force two-norm initial, final = 1.10557 0.226758 Force max component initial, final = 1.03015 0.184466 Final line search alpha, max atom move = 2.06797e-07 3.8147e-08 Iterations, force evaluations = 40 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048795 | 0.048795 | 0.048795 | 0.0 | 60.48 Neigh | 0.022891 | 0.022891 | 0.022891 | 0.0 | 28.37 Comm | 0.0033453 | 0.0033453 | 0.0033453 | 0.0 | 4.15 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.07 Other | | 0.005576 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 36908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36908 -410.09732 -410.09732 492.99525 -56.47364 107.28023 1428.1792 -410.09732 0 36919 -410.10236 -410.10236 24.060229 -22.767535 -9.0227794 103.971 -410.10236 0 Loop time of 0.0349491 on 1 procs for 11 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.097322489 -410.102358583 -410.102358583 Force two-norm initial, final = 1.27297 0.14824 Force max component initial, final = 1.22529 0.0891817 Final line search alpha, max atom move = 4.52341e-07 4.03405e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02515 | 0.02515 | 0.02515 | 0.0 | 71.96 Neigh | 0.0058663 | 0.0058663 | 0.0058663 | 0.0 | 16.79 Comm | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002644 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 36919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36919 -410.01198 -410.01198 396.51872 -193.52889 62.055007 1321.0301 -410.01198 0 36932 -410.02036 -410.02036 190.93681 237.80771 290.61212 44.390601 -410.02036 0 Loop time of 0.0369601 on 1 procs for 13 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.011976186 -410.020363522 -410.020363522 Force two-norm initial, final = 1.19676 0.3429 Force max component initial, final = 1.13384 0.249517 Final line search alpha, max atom move = 1.06887e-07 2.66702e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024356 | 0.024356 | 0.024356 | 0.0 | 65.90 Neigh | 0.0084469 | 0.0084469 | 0.0084469 | 0.0 | 22.85 Comm | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.002636 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 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 : 36932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36932 -409.94213 -409.94213 581.30246 169.51125 347.19124 1227.2049 -409.94213 0 37000 -409.96374 -409.96374 346.97829 247.23183 358.40905 435.29401 -409.96374 0 37011 -409.96493 -409.96493 -5.3560578 -12.768312 -54.371621 51.07176 -409.96493 0 Loop time of 0.113545 on 1 procs for 79 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.942134814 -409.96493083 -409.96493083 Force two-norm initial, final = 1.16989 0.0916061 Force max component initial, final = 1.05355 0.0466952 Final line search alpha, max atom move = 9.96697e-07 4.65409e-08 Iterations, force evaluations = 79 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07577 | 0.07577 | 0.07577 | 0.0 | 66.73 Neigh | 0.025306 | 0.025306 | 0.025306 | 0.0 | 22.29 Comm | 0.0044823 | 0.0044823 | 0.0044823 | 0.0 | 3.95 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.08 Other | | 0.007879 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 37011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37011 -409.91256 -409.91256 340.92 12.311301 -29.742558 1040.1913 -409.91256 0 37024 -409.91561 -409.91561 68.007923 73.083672 81.938616 49.001483 -409.91561 0 Loop time of 0.0376999 on 1 procs for 13 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.912563628 -409.915607596 -409.915607596 Force two-norm initial, final = 0.922248 0.151778 Force max component initial, final = 0.893499 0.0704124 Final line search alpha, max atom move = 5.41765e-07 3.8147e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026752 | 0.026752 | 0.026752 | 0.0 | 70.96 Neigh | 0.0065041 | 0.0065041 | 0.0065041 | 0.0 | 17.25 Comm | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002967 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 37024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37024 -409.87875 -409.87875 306.46467 48.118301 73.89167 797.38404 -409.87875 0 37048 -409.88202 -409.88202 129.16586 93.204826 159.73532 134.55744 -409.88202 0 Loop time of 0.051105 on 1 procs for 24 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.878753325 -409.882020576 -409.882020576 Force two-norm initial, final = 0.703847 0.203015 Force max component initial, final = 0.685134 0.137286 Final line search alpha, max atom move = 2.01322e-07 2.76387e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031959 | 0.031959 | 0.031959 | 0.0 | 62.54 Neigh | 0.013712 | 0.013712 | 0.013712 | 0.0 | 26.83 Comm | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003326 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 37048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37048 -409.85612 -409.85612 246.9041 -19.299042 122.67358 637.33777 -409.85612 0 37055 -409.85715 -409.85715 115.46771 143.74573 114.80466 87.852747 -409.85715 0 Loop time of 0.0261059 on 1 procs for 7 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.856124017 -409.857154169 -409.857154169 Force two-norm initial, final = 0.575446 0.193565 Force max component initial, final = 0.547711 0.123565 Final line search alpha, max atom move = 3.28168e-07 4.05502e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017859 | 0.017859 | 0.017859 | 0.0 | 68.41 Neigh | 0.0052977 | 0.0052977 | 0.0052977 | 0.0 | 20.29 Comm | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001951 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 37055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37055 -409.83925 -409.83925 140.27745 -21.113509 62.164381 379.78148 -409.83925 0 37100 -409.84389 -409.84389 105.00523 31.517921 193.42007 90.077688 -409.84389 0 37101 -409.84389 -409.84389 105.00523 31.517921 193.42007 90.077688 -409.84389 0 Loop time of 0.079577 on 1 procs for 46 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 = -409.839253446 -409.84388993 -409.84388993 Force two-norm initial, final = 0.344948 0.200336 Force max component initial, final = 0.326417 0.166261 Final line search alpha, max atom move = 1.84881e-07 3.07384e-08 Iterations, force evaluations = 46 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053967 | 0.053967 | 0.053967 | 0.0 | 67.82 Neigh | 0.016546 | 0.016546 | 0.016546 | 0.0 | 20.79 Comm | 0.0030518 | 0.0030518 | 0.0030518 | 0.0 | 3.83 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.09 Other | | 0.005923 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 37101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37101 -409.83285 -409.83285 85.433402 -117.95529 145.6224 228.63309 -409.83285 0 37109 -409.83305 -409.83305 98.556282 -9.703283 138.74446 166.62767 -409.83305 0 Loop time of 0.0298388 on 1 procs for 8 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.832854486 -409.833054207 -409.833054207 Force two-norm initial, final = 0.264721 0.189277 Force max component initial, final = 0.196515 0.143212 Final line search alpha, max atom move = 2.66367e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021761 | 0.021761 | 0.021761 | 0.0 | 72.93 Neigh | 0.004513 | 0.004513 | 0.004513 | 0.0 | 15.12 Comm | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002463 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 37109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37109 -409.82802 -409.82802 81.102318 -85.092955 109.25815 219.14176 -409.82802 0 37111 -409.82803 -409.82803 49.967665 -95.743882 77.174891 168.47199 -409.82803 0 Loop time of 0.0249419 on 1 procs for 2 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.828022351 -409.828027393 -409.828027393 Force two-norm initial, final = 0.225906 0.183095 Force max component initial, final = 0.188355 0.144804 Final line search alpha, max atom move = 2.63439e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019969 | 0.019969 | 0.019969 | 0.0 | 80.06 Neigh | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 6.06 Comm | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.00266 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 37111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37111 -409.82923 -409.82923 54.504492 -66.538552 73.500798 156.55123 -409.82923 0 37112 -409.82923 -409.82923 54.504492 -66.538552 73.500798 156.55123 -409.82923 0 Loop time of 0.0189569 on 1 procs for 1 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.829227341 -409.829227341 -409.829227341 Force two-norm initial, final = 0.163255 0.163255 Force max component initial, final = 0.134561 0.134561 Final line search alpha, max atom move = 2.83493e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015879 | 0.015879 | 0.015879 | 0.0 | 83.76 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 3.88 Comm | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001711 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 37112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37112 -409.83647 -409.83647 77.132791 59.321668 94.319284 77.757423 -409.83647 0 37113 -409.83647 -409.83647 77.132791 59.321668 94.319284 77.757423 -409.83647 0 Loop time of 0.0196612 on 1 procs for 1 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.836473045 -409.836473045 -409.836473045 Force two-norm initial, final = 0.120529 0.120529 Force max component initial, final = 0.0810703 0.0810703 Final line search alpha, max atom move = 4.70542e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01608 | 0.01608 | 0.01608 | 0.0 | 81.79 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 5.73 Comm | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.13 Other | | 0.001808 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 37113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37113 -409.84925 -409.84925 90.495722 236.70869 129.23857 -94.460093 -409.84925 0 37119 -409.84933 -409.84933 136.54195 69.999714 84.184314 255.44183 -409.84933 0 Loop time of 0.029346 on 1 procs for 6 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.849249887 -409.849333602 -409.849333602 Force two-norm initial, final = 0.24941 0.240726 Force max component initial, final = 0.203458 0.219597 Final line search alpha, max atom move = 9.22931e-08 2.02673e-08 Iterations, force evaluations = 6 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023025 | 0.023025 | 0.023025 | 0.0 | 78.46 Neigh | 0.0026886 | 0.0026886 | 0.0026886 | 0.0 | 9.16 Comm | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002609 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 37119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37119 -409.86743 -409.86743 100.82312 235.2376 119.73459 -52.502831 -409.86743 0 37168 -409.86744 -409.86744 43.873177 147.81124 54.630624 -70.822329 -409.86744 0 Loop time of 0.103258 on 1 procs for 49 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 = -409.867432276 -409.867441676 -409.867441676 Force two-norm initial, final = 0.247115 0.17183 Force max component initial, final = 0.202186 0.127044 Final line search alpha, max atom move = 0.0196782 0.0025 Iterations, force evaluations = 49 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09033 | 0.09033 | 0.09033 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031762 | 0.0031762 | 0.0031762 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.09 Other | | 0.009662 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 37168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37168 -409.89097 -409.89097 -77.005428 242.11819 76.010771 -549.14524 -409.89097 0 37183 -409.89329 -409.89329 69.190489 110.53135 55.373958 41.666154 -409.89329 0 Loop time of 0.0391729 on 1 procs for 15 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.890973816 -409.893292996 -409.893292996 Force two-norm initial, final = 0.55527 0.128544 Force max component initial, final = 0.472008 0.0949773 Final line search alpha, max atom move = 6.4708e-07 6.1458e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028414 | 0.028414 | 0.028414 | 0.0 | 72.53 Neigh | 0.0059471 | 0.0059471 | 0.0059471 | 0.0 | 15.18 Comm | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.003354 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 37183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37183 -409.92604 -409.92604 -170.74829 106.59266 47.898102 -666.73564 -409.92604 0 37200 -409.9292 -409.9292 34.309431 77.446084 22.730152 2.7520592 -409.9292 0 37213 -409.92965 -409.92965 11.701151 -2.5124455 18.415206 19.200694 -409.92965 0 Loop time of 0.0498211 on 1 procs for 30 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.926037423 -409.929645218 -409.929645218 Force two-norm initial, final = 0.618448 0.0463569 Force max component initial, final = 0.57298 0.016503 Final line search alpha, max atom move = 4.62302e-06 7.62939e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034286 | 0.034286 | 0.034286 | 0.0 | 68.82 Neigh | 0.01014 | 0.01014 | 0.01014 | 0.0 | 20.35 Comm | 0.001909 | 0.001909 | 0.001909 | 0.0 | 3.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003422 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 37213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37213 -409.97497 -409.97497 -322.96257 -51.968156 -19.682991 -897.23657 -409.97497 0 37227 -409.97877 -409.97877 43.594868 57.730572 45.814526 27.239507 -409.97877 0 Loop time of 0.0441909 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.974965318 -409.978772633 -409.978772633 Force two-norm initial, final = 0.803859 0.110699 Force max component initial, final = 0.770886 0.04958 Final line search alpha, max atom move = 7.52471e-07 3.73075e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02811 | 0.02811 | 0.02811 | 0.0 | 63.61 Neigh | 0.011066 | 0.011066 | 0.011066 | 0.0 | 25.04 Comm | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003194 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 37227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37227 -410.03527 -410.03527 -317.3582 58.569201 -13.338027 -997.30578 -410.03527 0 37259 -410.04466 -410.04466 41.870307 25.57201 12.47772 87.561191 -410.04466 0 Loop time of 0.0576539 on 1 procs for 32 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.03526809 -410.044661073 -410.044661073 Force two-norm initial, final = 0.913027 0.108482 Force max component initial, final = 0.856547 0.0752182 Final line search alpha, max atom move = 7.11645e-07 5.35287e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036666 | 0.036666 | 0.036666 | 0.0 | 63.60 Neigh | 0.014652 | 0.014652 | 0.014652 | 0.0 | 25.41 Comm | 0.0023935 | 0.0023935 | 0.0023935 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.10 Other | | 0.003887 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 37259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37259 -410.11399 -410.11399 -319.66747 124.52 -63.049989 -1020.4724 -410.11399 0 37269 -410.11915 -410.11915 38.939104 47.402858 25.367838 44.046617 -410.11915 0 Loop time of 0.0354731 on 1 procs for 10 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.113991098 -410.119154852 -410.119154852 Force two-norm initial, final = 0.936268 0.127735 Force max component initial, final = 0.876047 0.0406693 Final line search alpha, max atom move = 4.6899e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025227 | 0.025227 | 0.025227 | 0.0 | 71.12 Neigh | 0.00597 | 0.00597 | 0.00597 | 0.0 | 16.83 Comm | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002888 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 37269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37269 -410.19035 -410.19035 -325.38405 141.05777 -54.954907 -1062.255 -410.19035 0 37277 -410.19797 -410.19797 99.402024 225.12213 -13.953422 87.037367 -410.19797 0 Loop time of 0.026968 on 1 procs for 8 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.190347387 -410.19796723 -410.19796723 Force two-norm initial, final = 0.973285 0.273437 Force max component initial, final = 0.911579 0.193069 Final line search alpha, max atom move = 1.04112e-07 2.01009e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019739 | 0.019739 | 0.019739 | 0.0 | 73.19 Neigh | 0.004106 | 0.004106 | 0.004106 | 0.0 | 15.23 Comm | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002133 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 37277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37277 -410.26897 -410.26897 -296.2375 223.87473 -89.367577 -1023.2197 -410.26897 0 37300 -410.28904 -410.28904 -1020.573 -143.5072 -1564.1048 -1354.107 -410.28904 0 37304 -410.29118 -410.29118 0.73690524 128.46008 -121.53172 -4.7176402 -410.29118 0 Loop time of 0.0428231 on 1 procs for 27 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.268965876 -410.291183191 -410.291183191 Force two-norm initial, final = 0.95151 0.18233 Force max component initial, final = 0.877696 0.110094 Final line search alpha, max atom move = 3.46495e-07 3.8147e-08 Iterations, force evaluations = 27 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034225 | 0.034225 | 0.034225 | 0.0 | 79.92 Neigh | 0.0033784 | 0.0033784 | 0.0033784 | 0.0 | 7.89 Comm | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 3.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.00372 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 9 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 : 37304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37304 -410.3654 -410.3654 -463.19671 -32.145701 -180.84751 -1176.5969 -410.3654 0 37370 -410.38122 -410.38122 104.49835 0.20576693 92.545397 220.74389 -410.38122 0 Loop time of 0.106524 on 1 procs for 66 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.36539945 -410.381221542 -410.381221542 Force two-norm initial, final = 1.07405 0.212854 Force max component initial, final = 1.00877 0.189312 Final line search alpha, max atom move = 2.01504e-07 3.8147e-08 Iterations, force evaluations = 66 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068414 | 0.068414 | 0.068414 | 0.0 | 64.22 Neigh | 0.025521 | 0.025521 | 0.025521 | 0.0 | 23.96 Comm | 0.0044861 | 0.0044861 | 0.0044861 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.07 Other | | 0.008029 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 37370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37370 -410.44943 -410.44943 -405.46096 -356.08496 60.722309 -921.02024 -410.44943 0 37400 -410.45852 -410.45852 -113.38652 160.41805 12.733984 -513.31159 -410.45852 0 37424 -410.4659 -410.4659 83.585466 93.090421 50.842093 106.82388 -410.4659 0 Loop time of 0.0826099 on 1 procs for 54 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44942579 -410.465901122 -410.465901122 Force two-norm initial, final = 0.902261 0.149343 Force max component initial, final = 0.789195 0.0915498 Final line search alpha, max atom move = 4.11059e-07 3.76324e-08 Iterations, force evaluations = 54 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054821 | 0.054821 | 0.054821 | 0.0 | 66.36 Neigh | 0.018126 | 0.018126 | 0.018126 | 0.0 | 21.94 Comm | 0.0033877 | 0.0033877 | 0.0033877 | 0.0 | 4.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.07 Other | | 0.006191 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 37424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37424 -410.52836 -410.52836 -459.5332 -461.35634 68.068296 -985.31157 -410.52836 0 37456 -410.53411 -410.53411 3.3865934 4.5138895 46.851619 -41.205728 -410.53411 0 Loop time of 0.0510602 on 1 procs for 32 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.528362324 -410.534105848 -410.534105848 Force two-norm initial, final = 0.973808 0.0749182 Force max component initial, final = 0.843839 0.0401013 Final line search alpha, max atom move = 1.92529e-06 7.72067e-08 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033658 | 0.033658 | 0.033658 | 0.0 | 65.92 Neigh | 0.011611 | 0.011611 | 0.011611 | 0.0 | 22.74 Comm | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.06 Other | | 0.003633 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 37456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37456 -410.57864 -410.57864 -469.60604 -656.91665 131.98603 -883.88751 -410.57864 0 37480 -410.58195 -410.58195 100.87614 27.305167 163.6465 111.67676 -410.58195 0 Loop time of 0.040983 on 1 procs for 24 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.578644518 -410.581953848 -410.581953848 Force two-norm initial, final = 0.969994 0.182881 Force max component initial, final = 0.75668 0.139998 Final line search alpha, max atom move = 2.72483e-07 3.8147e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028147 | 0.028147 | 0.028147 | 0.0 | 68.68 Neigh | 0.0081885 | 0.0081885 | 0.0081885 | 0.0 | 19.98 Comm | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10 Other | | 0.002956 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 37480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37480 -410.60562 -410.60562 -198.96569 -580.13936 356.91986 -373.67756 -410.60562 0 37489 -410.60678 -410.60678 39.503389 60.665986 37.360902 20.483278 -410.60678 0 Loop time of 0.023567 on 1 procs for 9 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.605623097 -410.606784097 -410.606784097 Force two-norm initial, final = 0.679461 0.10367 Force max component initial, final = 0.496428 0.0519242 Final line search alpha, max atom move = 8.39258e-07 4.35778e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018324 | 0.018324 | 0.018324 | 0.0 | 77.75 Neigh | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 10.82 Comm | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001875 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 37489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37489 -410.60949 -410.60949 1.1650954 -319.53253 361.89215 -38.864333 -410.60949 0 37500 -410.61084 -410.61084 90.226848 159.43733 22.443716 88.799495 -410.61084 0 Loop time of 0.0259969 on 1 procs for 11 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.609493587 -410.610837612 -410.610837612 Force two-norm initial, final = 0.422279 0.172065 Force max component initial, final = 0.30962 0.136447 Final line search alpha, max atom move = 2.32687e-07 3.17494e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020729 | 0.020729 | 0.020729 | 0.0 | 79.74 Neigh | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 9.03 Comm | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002038 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 37500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37500 -410.59642 -410.59642 323.53037 69.305471 463.54417 437.74148 -410.59642 0 37503 -410.59645 -410.59645 117.91954 -81.985903 230.93774 204.8068 -410.59645 0 Loop time of 0.025773 on 1 procs for 3 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.596421708 -410.596445256 -410.596445256 Force two-norm initial, final = 0.562304 0.299533 Force max component initial, final = 0.396561 0.197582 Final line search alpha, max atom move = 9.65347e-08 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018852 | 0.018852 | 0.018852 | 0.0 | 73.15 Neigh | 0.0038452 | 0.0038452 | 0.0038452 | 0.0 | 14.92 Comm | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.00217 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 4 All done Total wall time: 0:01:39 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 Created orthogonal box = (0 0 0) to (4.4274 2.55616 121.052) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9032 5.11232 6.26129 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53082 -409.53082 4545.9196 167.82469 167.82469 13302.109 -409.53082 0 44 -410.19595 -410.19595 832.67962 828.29404 828.29404 841.4508 -410.19595 0 Loop time of 0.07564 on 1 procs for 44 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 = -409.53082079 -410.195954097 -410.195954097 Force two-norm initial, final = 12.5888 1.24714 Force max component initial, final = 11.3741 0.718281 Final line search alpha, max atom move = 5.89408e-09 4.23361e-09 Iterations, force evaluations = 44 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045058 | 0.045058 | 0.045058 | 0.0 | 59.57 Neigh | 0.021721 | 0.021721 | 0.021721 | 0.0 | 28.72 Comm | 0.0034413 | 0.0034413 | 0.0034413 | 0.0 | 4.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005419 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 -410.38612 -410.38612 -441.05331 799.43655 655.31527 -2777.9117 -410.38612 0 90 -410.61284 -410.61284 287.87696 222.00538 254.43681 387.1887 -410.61284 0 Loop time of 0.0802801 on 1 procs for 46 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 = -410.386124757 -410.612844161 -410.612844161 Force two-norm initial, final = 2.96699 0.490438 Force max component initial, final = 2.37987 0.332125 Final line search alpha, max atom move = 3.45307e-08 1.14685e-08 Iterations, force evaluations = 46 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05305 | 0.05305 | 0.05305 | 0.0 | 66.08 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 22.16 Comm | 0.0032272 | 0.0032272 | 0.0032272 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00621 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -410.61259 -410.61259 290.9382 165.65228 315.47853 391.68379 -410.61259 0 91 -410.61259 -410.61259 290.9382 165.65228 315.47853 391.68379 -410.61259 0 Loop time of 0.0208101 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.612586056 -410.612586056 -410.612586056 Force two-norm initial, final = 0.501874 0.501874 Force max component initial, final = 0.335033 0.335033 Final line search alpha, max atom move = 2.84651e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017347 | 0.017347 | 0.017347 | 0.0 | 83.36 Neigh | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 4.08 Comm | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.00193 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 -410.61179 -410.61179 303.39571 119.30353 380.47606 410.40755 -410.61179 0 92 -410.61179 -410.61179 303.39571 119.30353 380.47606 410.40755 -410.61179 0 Loop time of 0.0236931 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.611788852 -410.611788852 -410.611788852 Force two-norm initial, final = 0.5351 0.5351 Force max component initial, final = 0.351049 0.351049 Final line search alpha, max atom move = 2.71664e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019626 | 0.019626 | 0.019626 | 0.0 | 82.83 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 4.65 Comm | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.15 Other | | 0.002191 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 -410.61048 -410.61048 321.97213 80.553434 446.80637 438.55659 -410.61048 0 95 -410.61064 -410.61064 112.43502 304.23737 41.148901 -8.0812142 -410.61064 0 Loop time of 0.0246868 on 1 procs for 3 steps with 116 atoms 113.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.610479981 -410.610639361 -410.610639361 Force two-norm initial, final = 0.581748 0.337618 Force max component initial, final = 0.382183 0.260351 Final line search alpha, max atom move = 7.63937e-08 1.98892e-08 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020717 | 0.020717 | 0.020717 | 0.0 | 83.92 Neigh | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 3.01 Comm | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002396 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 -410.60888 -410.60888 138.33939 273.4631 110.52517 31.029907 -410.60888 0 96 -410.60888 -410.60888 138.33939 273.4631 110.52517 31.029907 -410.60888 0 Loop time of 0.019119 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.608876465 -410.608876465 -410.608876465 Force two-norm initial, final = 0.331096 0.331096 Force max component initial, final = 0.233947 0.233947 Final line search alpha, max atom move = 8.15292e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016608 | 0.016608 | 0.016608 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001905 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 -410.60666 -410.60666 172.08232 251.45008 183.77618 81.020712 -410.60666 0 97 -410.60666 -410.60666 172.08232 251.45008 183.77618 81.020712 -410.60666 0 Loop time of 0.0170579 on 1 procs for 1 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.60665869 -410.60665869 -410.60665869 Force two-norm initial, final = 0.348902 0.348902 Force max component initial, final = 0.215115 0.215115 Final line search alpha, max atom move = 8.86666e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014901 | 0.014901 | 0.014901 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001623 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 -410.60401 -410.60401 211.73161 236.37841 258.57996 140.23645 -410.60401 0 98 -410.60401 -410.60401 211.73161 236.37841 258.57996 140.23645 -410.60401 0 Loop time of 0.015363 on 1 procs for 1 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.604010327 -410.604010327 -410.604010327 Force two-norm initial, final = 0.389099 0.389099 Force max component initial, final = 0.221214 0.221214 Final line search alpha, max atom move = 4.31109e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013513 | 0.013513 | 0.013513 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.00135 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 -410.60095 -410.60095 258.09344 228.3775 335.51728 210.38553 -410.60095 0 99 -410.60095 -410.60095 258.09344 228.3775 335.51728 210.38553 -410.60095 0 Loop time of 0.017921 on 1 procs for 1 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.600953743 -410.600953743 -410.600953743 Force two-norm initial, final = 0.449577 0.449577 Force max component initial, final = 0.287034 0.287034 Final line search alpha, max atom move = 3.32251e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015646 | 0.015646 | 0.015646 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001713 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -410.59752 -410.59752 309.76633 227.19401 414.32784 287.77715 -410.59752 0 100 -410.59752 -410.59752 309.76633 227.19401 414.32784 287.77715 -410.59752 0 Loop time of 0.018923 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.597515318 -410.597515318 -410.597515318 Force two-norm initial, final = 0.525434 0.525434 Force max component initial, final = 0.354456 0.354456 Final line search alpha, max atom move = 2.69053e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016568 | 0.016568 | 0.016568 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001768 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -410.59371 -410.59371 368.37924 231.94313 496.61147 376.58311 -410.59371 0 101 -410.59371 -410.59371 368.37924 231.94313 496.61147 376.58311 -410.59371 0 Loop time of 0.0216219 on 1 procs for 1 steps with 116 atoms 111.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.593714732 -410.593714732 -410.593714732 Force two-norm initial, final = 0.616384 0.616384 Force max component initial, final = 0.42485 0.42485 Final line search alpha, max atom move = 2.24473e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018274 | 0.018274 | 0.018274 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.14 Other | | 0.002664 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 -410.58957 -410.58957 431.29477 242.16773 578.7337 472.98288 -410.58957 0 102 -410.58957 -410.58957 431.29477 242.16773 578.7337 472.98288 -410.58957 0 Loop time of 0.0221548 on 1 procs for 1 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.589570422 -410.589570422 -410.589570422 Force two-norm initial, final = 0.716695 0.716695 Force max component initial, final = 0.495105 0.495105 Final line search alpha, max atom move = 1.92621e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019163 | 0.019163 | 0.019163 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.00228 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 -410.5851 -410.5851 497.76632 255.9458 661.78117 575.57198 -410.5851 0 103 -410.5851 -410.5851 497.76632 255.9458 661.78117 575.57198 -410.5851 0 Loop time of 0.018821 on 1 procs for 1 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.585102627 -410.585102627 -410.585102627 Force two-norm initial, final = 0.82461 0.82461 Force max component initial, final = 0.566152 0.566152 Final line search alpha, max atom move = 1.68449e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015787 | 0.015787 | 0.015787 | 0.0 | 83.88 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.78 Comm | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001694 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 -410.58033 -410.58033 568.49709 274.37209 746.02674 685.09243 -410.58033 0 104 -410.58033 -410.58033 568.49709 274.37209 746.02674 685.09243 -410.58033 0 Loop time of 0.022831 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.580329821 -410.580329821 -410.580329821 Force two-norm initial, final = 0.940182 0.940182 Force max component initial, final = 0.638224 0.638224 Final line search alpha, max atom move = 7.47132e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019161 | 0.019161 | 0.019161 | 0.0 | 83.92 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 3.22 Comm | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.00217 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 -410.57527 -410.57527 644.26467 296.08404 832.38622 804.32376 -410.57527 0 105 -410.57527 -410.57527 644.26467 296.08404 832.38622 804.32376 -410.57527 0 Loop time of 0.0189321 on 1 procs for 1 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.575267334 -410.575267334 -410.575267334 Force two-norm initial, final = 1.06498 1.06498 Force max component initial, final = 0.712104 0.712104 Final line search alpha, max atom move = 6.69617e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015915 | 0.015915 | 0.015915 | 0.0 | 84.06 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.92 Comm | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.00163 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 -410.56993 -410.56993 721.36034 319.55866 917.48307 927.03928 -410.56993 0 106 -410.56993 -410.56993 721.36034 319.55866 917.48307 927.03928 -410.56993 0 Loop time of 0.017858 on 1 procs for 1 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.569928795 -410.569928795 -410.569928795 Force two-norm initial, final = 1.19267 1.19267 Force max component initial, final = 0.793079 0.793079 Final line search alpha, max atom move = 6.01248e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014976 | 0.014976 | 0.014976 | 0.0 | 83.86 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.00 Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.13 Other | | 0.001569 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 -410.56433 -410.56433 801.10058 344.79945 1002.2784 1056.2239 -410.56433 0 130 -410.57247 -410.57247 103.98507 100.88459 74.117193 136.95342 -410.57247 0 Loop time of 0.0623209 on 1 procs for 24 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.564332821 -410.572471177 -410.572471177 Force two-norm initial, final = 1.32562 0.172405 Force max component initial, final = 0.903596 0.117185 Final line search alpha, max atom move = 2.41669e-07 2.83201e-08 Iterations, force evaluations = 24 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042351 | 0.042351 | 0.042351 | 0.0 | 67.96 Neigh | 0.012556 | 0.012556 | 0.012556 | 0.0 | 20.15 Comm | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.004943 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130 -410.56748 -410.56748 183.01941 129.49006 153.91417 265.65399 -410.56748 0 131 -410.56748 -410.56748 183.01941 129.49006 153.91417 265.65399 -410.56748 0 Loop time of 0.0218811 on 1 procs for 1 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.567475644 -410.567475644 -410.567475644 Force two-norm initial, final = 0.297927 0.297927 Force max component initial, final = 0.227377 0.227377 Final line search alpha, max atom move = 8.3885e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017826 | 0.017826 | 0.017826 | 0.0 | 81.47 Neigh | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 5.84 Comm | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002047 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 -410.56228 -410.56228 263.81663 158.86675 234.00418 398.57895 -410.56228 0 132 -410.56228 -410.56228 263.81663 158.86675 234.00418 398.57895 -410.56228 0 Loop time of 0.0171001 on 1 procs for 1 steps with 116 atoms 117.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.56227583 -410.56227583 -410.56227583 Force two-norm initial, final = 0.432716 0.432716 Force max component initial, final = 0.341149 0.341149 Final line search alpha, max atom move = 5.59096e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013874 | 0.013874 | 0.013874 | 0.0 | 81.13 Neigh | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 6.64 Comm | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001498 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132 -410.55688 -410.55688 347.49121 188.17508 315.02184 539.2767 -410.55688 0 133 -410.55688 -410.55688 347.49121 188.17508 315.02184 539.2767 -410.55688 0 Loop time of 0.02052 on 1 procs for 1 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.556879772 -410.556879772 -410.556879772 Force two-norm initial, final = 0.575455 0.575455 Force max component initial, final = 0.461574 0.461574 Final line search alpha, max atom move = 2.06614e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0171 | 0.0171 | 0.0171 | 0.0 | 83.34 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 3.60 Comm | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.002002 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -410.5513 -410.5513 429.79669 216.84014 393.43549 679.11444 -410.5513 0 134 -410.5513 -410.5513 429.79669 216.84014 393.43549 679.11444 -410.5513 0 Loop time of 0.0178592 on 1 procs for 1 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.551299715 -410.551299715 -410.551299715 Force two-norm initial, final = 0.717139 0.717139 Force max component initial, final = 0.581263 0.581263 Final line search alpha, max atom move = 1.64069e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01451 | 0.01451 | 0.01451 | 0.0 | 81.25 Neigh | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 6.45 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001566 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -410.54555 -410.54555 513.25602 244.74315 471.41024 823.61466 -410.54555 0 135 -410.54555 -410.54555 513.25602 244.74315 471.41024 823.61466 -410.54555 0 Loop time of 0.0161369 on 1 procs for 1 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 = -410.545550016 -410.545550016 -410.545550016 Force two-norm initial, final = 0.862418 0.862418 Force max component initial, final = 0.704942 0.704942 Final line search alpha, max atom move = 1.35284e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013477 | 0.013477 | 0.013477 | 0.0 | 83.52 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 4.64 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001356 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 -410.53964 -410.53964 595.84872 271.37903 547.17635 968.99079 -410.53964 0 136 -410.53964 -410.53964 595.84872 271.37903 547.17635 968.99079 -410.53964 0 Loop time of 0.0164878 on 1 procs for 1 steps with 116 atoms 121.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.539642199 -410.539642199 -410.539642199 Force two-norm initial, final = 1.00746 1.00746 Force max component initial, final = 0.829371 0.829371 Final line search alpha, max atom move = 1.14988e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013737 | 0.013737 | 0.013737 | 0.0 | 83.32 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 4.70 Comm | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001415 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -410.53359 -410.53359 678.90452 296.58149 623.03711 1117.095 -410.53359 0 146 -410.53646 -410.53646 105.24235 53.326637 171.0543 91.346114 -410.53646 0 Loop time of 0.0302799 on 1 procs for 10 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533593517 -410.536457394 -410.536457394 Force two-norm initial, final = 1.1545 0.216296 Force max component initial, final = 0.956136 0.146468 Final line search alpha, max atom move = 2.24729e-07 3.29157e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022357 | 0.022357 | 0.022357 | 0.0 | 73.83 Neigh | 0.0043213 | 0.0043213 | 0.0043213 | 0.0 | 14.27 Comm | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002412 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -410.53107 -410.53107 186.07978 78.880241 241.86021 237.4989 -410.53107 0 148 -410.53107 -410.53107 177.65275 71.915002 232.7391 228.30416 -410.53107 0 Loop time of 0.0185359 on 1 procs for 2 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.531069579 -410.531070899 -410.531070899 Force two-norm initial, final = 0.324641 0.313536 Force max component initial, final = 0.2071 0.19929 Final line search alpha, max atom move = 9.57072e-08 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014409 | 0.014409 | 0.014409 | 0.0 | 77.73 Neigh | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 10.37 Comm | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001543 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 -410.52557 -410.52557 257.9258 95.891777 302.31007 375.57557 -410.52557 0 150 -410.52557 -410.52557 126.01951 -10.333475 165.4907 222.9013 -410.52557 0 Loop time of 0.024076 on 1 procs for 2 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 = -410.525572399 -410.525574416 -410.525574416 Force two-norm initial, final = 0.44193 0.273294 Force max component initial, final = 0.321599 0.190876 Final line search alpha, max atom move = 9.9926e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019479 | 0.019479 | 0.019479 | 0.0 | 80.91 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 6.48 Comm | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002218 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 -410.51999 -410.51999 204.31955 12.183166 232.71204 368.06343 -410.51999 0 151 -410.51999 -410.51999 204.31955 12.183166 232.71204 368.06343 -410.51999 0 Loop time of 0.020448 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.519992384 -410.519992384 -410.519992384 Force two-norm initial, final = 0.401034 0.401034 Force max component initial, final = 0.315197 0.315197 Final line search alpha, max atom move = 6.0513e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016569 | 0.016569 | 0.016569 | 0.0 | 81.03 Neigh | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 6.04 Comm | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001918 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4201 ave 4201 max 4201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 -410.51434 -410.51434 282.46181 32.340106 298.71321 516.33211 -410.51434 0 152 -410.51434 -410.51434 282.46181 32.340106 298.71321 516.33211 -410.51434 0 Loop time of 0.016439 on 1 procs for 1 steps with 116 atoms 121.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.514336064 -410.514336064 -410.514336064 Force two-norm initial, final = 0.537609 0.537609 Force max component initial, final = 0.442169 0.442169 Final line search alpha, max atom move = 4.31362e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013372 | 0.013372 | 0.013372 | 0.0 | 81.34 Neigh | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 6.68 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.14 Other | | 0.00138 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4215 ave 4215 max 4215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -410.50862 -410.50862 357.98644 50.110056 361.68228 662.167 -410.50862 0 153 -410.50862 -410.50862 357.98644 50.110056 361.68228 662.167 -410.50862 0 Loop time of 0.021173 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.508624883 -410.508624883 -410.508624883 Force two-norm initial, final = 0.673887 0.673887 Force max component initial, final = 0.567057 0.567057 Final line search alpha, max atom move = 1.6818e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017222 | 0.017222 | 0.017222 | 0.0 | 81.34 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 5.66 Comm | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.14 Other | | 0.00202 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -410.50288 -410.50288 431.44246 65.603443 422.95095 805.77299 -410.50288 0 164 -410.50671 -410.50671 72.210549 35.914232 16.20766 164.50976 -410.50671 0 Loop time of 0.031074 on 1 procs for 11 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502880682 -410.506714761 -410.506714761 Force two-norm initial, final = 0.809014 0.203231 Force max component initial, final = 0.690036 0.140878 Final line search alpha, max atom move = 2.58018e-07 3.6349e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023373 | 0.023373 | 0.023373 | 0.0 | 75.22 Neigh | 0.0038848 | 0.0038848 | 0.0038848 | 0.0 | 12.50 Comm | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.002644 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -410.50183 -410.50183 143.35841 53.787301 72.77895 303.50897 -410.50183 0 172 -410.50318 -410.50318 14.535651 76.660429 73.63047 -106.68394 -410.50318 0 Loop time of 0.0329411 on 1 procs for 8 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.501827943 -410.503184371 -410.503184371 Force two-norm initial, final = 0.302433 0.173142 Force max component initial, final = 0.259989 0.0913752 Final line search alpha, max atom move = 3.83838e-07 3.50733e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022057 | 0.022057 | 0.022057 | 0.0 | 66.96 Neigh | 0.0070314 | 0.0070314 | 0.0070314 | 0.0 | 21.35 Comm | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002558 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -410.49821 -410.49821 85.4299 92.252707 130.09898 33.938008 -410.49821 0 173 -410.49821 -410.49821 85.4299 92.252707 130.09898 33.938008 -410.49821 0 Loop time of 0.0162439 on 1 procs for 1 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.498207528 -410.498207528 -410.498207528 Force two-norm initial, final = 0.194571 0.194571 Force max component initial, final = 0.111454 0.111454 Final line search alpha, max atom move = 1.71133e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014161 | 0.014161 | 0.014161 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.15 Other | | 0.001549 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -410.49325 -410.49325 152.63774 105.26463 183.60828 169.0403 -410.49325 0 174 -410.49325 -410.49325 152.63774 105.26463 183.60828 169.0403 -410.49325 0 Loop time of 0.0181322 on 1 procs for 1 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.493252583 -410.493252583 -410.493252583 Force two-norm initial, final = 0.280166 0.280166 Force max component initial, final = 0.157295 0.157295 Final line search alpha, max atom move = 1.21259e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015086 | 0.015086 | 0.015086 | 0.0 | 83.20 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 4.08 Comm | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001681 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -410.48834 -410.48834 217.8473 116.59254 234.51332 302.43603 -410.48834 0 175 -410.48834 -410.48834 217.8473 116.59254 234.51332 302.43603 -410.48834 0 Loop time of 0.020613 on 1 procs for 1 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.488344267 -410.488344267 -410.488344267 Force two-norm initial, final = 0.38686 0.38686 Force max component initial, final = 0.259093 0.259093 Final line search alpha, max atom move = 7.36163e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017134 | 0.017134 | 0.017134 | 0.0 | 83.12 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 3.53 Comm | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.12 Other | | 0.00203 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -410.48351 -410.48351 281.41385 126.4168 284.01569 433.80904 -410.48351 0 176 -410.48351 -410.48351 281.41385 126.4168 284.01569 433.80904 -410.48351 0 Loop time of 0.019212 on 1 procs for 1 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.483506549 -410.483506549 -410.483506549 Force two-norm initial, final = 0.500031 0.500031 Force max component initial, final = 0.371639 0.371639 Final line search alpha, max atom move = 2.56613e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015995 | 0.015995 | 0.015995 | 0.0 | 83.26 Neigh | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 4.04 Comm | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.18 Other | | 0.001774 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -410.47876 -410.47876 342.23217 133.95825 330.81256 561.92571 -410.47876 0 177 -410.47876 -410.47876 342.23217 133.95825 330.81256 561.92571 -410.47876 0 Loop time of 0.0163369 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.478762964 -410.478762964 -410.478762964 Force two-norm initial, final = 0.613136 0.613136 Force max component initial, final = 0.481395 0.481395 Final line search alpha, max atom move = 1.98106e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013591 | 0.013591 | 0.013591 | 0.0 | 83.19 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 4.51 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001456 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -410.47414 -410.47414 400.06218 139.88818 374.81322 685.48515 -410.47414 0 178 -410.47414 -410.47414 400.06218 139.88818 374.81322 685.48515 -410.47414 0 Loop time of 0.0171361 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.474137717 -410.474137717 -410.474137717 Force two-norm initial, final = 0.723475 0.723475 Force max component initial, final = 0.587247 0.587247 Final line search alpha, max atom move = 1.62397e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014246 | 0.014246 | 0.014246 | 0.0 | 83.14 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 4.48 Comm | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001523 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 -410.46966 -410.46966 455.32283 144.04624 416.06393 805.8583 -410.46966 0 200 -410.47691 -410.47691 -78.381275 63.253801 -58.99533 -239.4023 -410.47691 0 202 -410.47696 -410.47696 102.18034 133.86005 96.310644 76.370319 -410.47696 0 Loop time of 0.0533199 on 1 procs for 24 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469656473 -410.476959456 -410.476959456 Force two-norm initial, final = 0.83122 0.201668 Force max component initial, final = 0.690369 0.114717 Final line search alpha, max atom move = 2.63602e-07 3.02396e-08 Iterations, force evaluations = 24 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035331 | 0.035331 | 0.035331 | 0.0 | 66.26 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 22.34 Comm | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 3.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003927 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 -410.47338 -410.47338 154.40502 142.13355 133.53867 187.54283 -410.47338 0 203 -410.47338 -410.47338 154.40502 142.13355 133.53867 187.54283 -410.47338 0 Loop time of 0.0157959 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473378299 -410.473378299 -410.473378299 Force two-norm initial, final = 0.271429 0.271429 Force max component initial, final = 0.160713 0.160713 Final line search alpha, max atom move = 1.18681e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013207 | 0.013207 | 0.013207 | 0.0 | 83.61 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 4.74 Comm | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001334 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 -410.46996 -410.46996 204.3693 149.20605 168.86322 295.03862 -410.46996 0 204 -410.46996 -410.46996 204.3693 149.20605 168.86322 295.03862 -410.46996 0 Loop time of 0.0158279 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469955839 -410.469955839 -410.469955839 Force two-norm initial, final = 0.353856 0.353856 Force max component initial, final = 0.25283 0.25283 Final line search alpha, max atom move = 7.54399e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013106 | 0.013106 | 0.013106 | 0.0 | 82.80 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 5.38 Comm | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001337 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -410.46671 -410.46671 251.81511 155.22259 202.00744 398.21529 -410.46671 0 205 -410.46671 -410.46671 251.81511 155.22259 202.00744 398.21529 -410.46671 0 Loop time of 0.017067 on 1 procs for 1 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.466712932 -410.466712932 -410.466712932 Force two-norm initial, final = 0.438899 0.438899 Force max component initial, final = 0.341246 0.341246 Final line search alpha, max atom move = 5.58936e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014229 | 0.014229 | 0.014229 | 0.0 | 83.37 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 4.53 Comm | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.14 Other | | 0.001465 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -410.46367 -410.46367 296.47373 160.22681 232.40996 496.78442 -410.46367 0 214 -410.46505 -410.46505 38.162249 18.517748 30.238586 65.730414 -410.46505 0 Loop time of 0.028662 on 1 procs for 9 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.463669915 -410.465050868 -410.465050868 Force two-norm initial, final = 0.522554 0.112982 Force max component initial, final = 0.425714 0.056328 Final line search alpha, max atom move = 7.83836e-07 4.41519e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020068 | 0.020068 | 0.020068 | 0.0 | 70.02 Neigh | 0.0051494 | 0.0051494 | 0.0051494 | 0.0 | 17.97 Comm | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002313 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -410.46243 -410.46243 80.567015 24.527447 57.611046 159.56255 -410.46243 0 300 -410.46243 -410.46243 80.250986 24.286424 57.329291 159.13724 -410.46243 0 325 -410.46243 -410.46243 80.250986 24.286423 57.329291 159.13724 -410.46243 0 Loop time of 0.329612 on 1 procs for 111 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462431529 -410.462431564 -410.462431564 Force two-norm initial, final = 0.175602 0.175226 Force max component initial, final = 0.136763 0.136398 Final line search alpha, max atom move = 0.0183286 0.0025 Iterations, force evaluations = 111 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19334 | 0.19334 | 0.19334 | 0.0 | 58.66 Neigh | 0.097804 | 0.097804 | 0.097804 | 0.0 | 29.67 Comm | 0.014698 | 0.014698 | 0.014698 | 0.0 | 4.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.09 Other | | 0.02345 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 222 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 : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325 -410.46003 -410.46003 119.77068 29.7939 82.362671 247.15548 -410.46003 0 397 -410.46004 -410.46004 56.33986 -15.262492 27.424631 156.85744 -410.46004 0 Loop time of 0.228634 on 1 procs for 72 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 = -410.46003258 -410.460040787 -410.460040787 Force two-norm initial, final = 0.24655 0.170477 Force max component initial, final = 0.21184 0.134446 Final line search alpha, max atom move = 2.83734e-07 3.8147e-08 Iterations, force evaluations = 72 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13895 | 0.13895 | 0.13895 | 0.0 | 60.77 Neigh | 0.062782 | 0.062782 | 0.062782 | 0.0 | 27.46 Comm | 0.0099773 | 0.0099773 | 0.0099773 | 0.0 | 4.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.08 Other | | 0.01673 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 144 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 : 397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -410.45788 -410.45788 93.470631 -10.142482 50.075593 240.47878 -410.45788 0 398 -410.45788 -410.45788 93.470631 -10.142482 50.075593 240.47878 -410.45788 0 Loop time of 0.01843 on 1 procs for 1 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457882145 -410.457882145 -410.457882145 Force two-norm initial, final = 0.236732 0.236732 Force max component initial, final = 0.206127 0.206127 Final line search alpha, max atom move = 1.85065e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014927 | 0.014927 | 0.014927 | 0.0 | 80.99 Neigh | 0.001193 | 0.001193 | 0.001193 | 0.0 | 6.47 Comm | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001666 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 -410.45597 -410.45597 128.09465 -5.421654 70.293275 319.41233 -410.45597 0 399 -410.45597 -410.45597 128.09465 -5.421654 70.293275 319.41233 -410.45597 0 Loop time of 0.0177689 on 1 procs for 1 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455974083 -410.455974083 -410.455974083 Force two-norm initial, final = 0.303085 0.303085 Force max component initial, final = 0.273785 0.273785 Final line search alpha, max atom move = 6.96659e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014329 | 0.014329 | 0.014329 | 0.0 | 80.64 Neigh | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 7.00 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.13 Other | | 0.001589 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 -410.45433 -410.45433 160.09859 -0.72518942 87.951108 393.06984 -410.45433 0 400 -410.45433 -410.45433 160.09859 -0.72518942 87.951108 393.06984 -410.45433 0 Loop time of 0.0199692 on 1 procs for 1 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 = -410.454330505 -410.454330505 -410.454330505 Force two-norm initial, final = 0.366335 0.366335 Force max component initial, final = 0.336921 0.336921 Final line search alpha, max atom move = 5.66112e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016672 | 0.016672 | 0.016672 | 0.0 | 83.49 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 3.78 Comm | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001865 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 -410.45296 -410.45296 189.60995 3.9599232 102.89989 461.97004 -410.45296 0 401 -410.45296 -410.45296 189.60995 3.9599232 102.89989 461.97004 -410.45296 0 Loop time of 0.0152011 on 1 procs for 1 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.452962235 -410.452962235 -410.452962235 Force two-norm initial, final = 0.425921 0.425921 Force max component initial, final = 0.395979 0.395979 Final line search alpha, max atom move = 4.8168e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012604 | 0.012604 | 0.012604 | 0.0 | 82.92 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 5.01 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001311 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -410.45188 -410.45188 216.46623 8.5596775 115.50927 525.32976 -410.45188 0 421 -410.45658 -410.45658 354.88451 249.40983 267.65147 547.59224 -410.45658 0 Loop time of 0.046407 on 1 procs for 20 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451878667 -410.456582258 -410.456582258 Force two-norm initial, final = 0.480854 0.573503 Force max component initial, final = 0.450288 0.469306 Final line search alpha, max atom move = 2.27838e-08 1.06926e-08 Iterations, force evaluations = 20 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034739 | 0.034739 | 0.034739 | 0.0 | 74.86 Neigh | 0.00595 | 0.00595 | 0.00595 | 0.0 | 12.82 Comm | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.10 Other | | 0.004006 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421 -410.45597 -410.45597 377.36997 254.40632 277.27854 600.42506 -410.45597 0 422 -410.45597 -410.45597 377.36997 254.40632 277.27854 600.42506 -410.45597 0 Loop time of 0.0230339 on 1 procs for 1 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455968408 -410.455968408 -410.455968408 Force two-norm initial, final = 0.616593 0.616593 Force max component initial, final = 0.514608 0.514608 Final line search alpha, max atom move = 1.8532e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018878 | 0.018878 | 0.018878 | 0.0 | 81.96 Neigh | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 5.04 Comm | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.002198 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422 -410.45564 -410.45564 398.46251 259.98435 285.00989 650.3933 -410.45564 0 423 -410.45564 -410.45564 398.46251 259.98435 285.00989 650.3933 -410.45564 0 Loop time of 0.0224149 on 1 procs for 1 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455635084 -410.455635084 -410.455635084 Force two-norm initial, final = 0.657516 0.657516 Force max component initial, final = 0.557435 0.557435 Final line search alpha, max atom move = 1.71083e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018315 | 0.018315 | 0.018315 | 0.0 | 81.71 Neigh | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 5.39 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.14 Other | | 0.002132 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423 -410.45559 -410.45559 416.62326 265.63328 289.91806 694.31843 -410.45559 0 436 -410.4569 -410.4569 33.952549 121.20202 111.70766 -131.05203 -410.4569 0 Loop time of 0.039336 on 1 procs for 13 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455585362 -410.45690294 -410.45690294 Force two-norm initial, final = 0.693334 0.193541 Force max component initial, final = 0.595082 0.11231 Final line search alpha, max atom move = 1.69828e-07 1.90735e-08 Iterations, force evaluations = 13 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028596 | 0.028596 | 0.028596 | 0.0 | 72.70 Neigh | 0.0061595 | 0.0061595 | 0.0061595 | 0.0 | 15.66 Comm | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.003107 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436 -410.45719 -410.45719 48.617922 126.92136 114.2933 -95.360895 -410.45719 0 437 -410.45719 -410.45719 48.617922 126.92136 114.2933 -95.360895 -410.45719 0 Loop time of 0.0137711 on 1 procs for 1 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4571897 -410.4571897 -410.4571897 Force two-norm initial, final = 0.181935 0.181935 Force max component initial, final = 0.108813 0.108813 Final line search alpha, max atom move = 3.50573e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012183 | 0.012183 | 0.012183 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.12 Other | | 0.001167 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437 -410.45775 -410.45775 61.063131 132.27111 114.3076 -63.389324 -410.45775 0 439 -410.45775 -410.45775 53.15551 121.05968 103.77924 -65.372397 -410.45775 0 Loop time of 0.0173759 on 1 procs for 2 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.457746528 -410.457747587 -410.457747587 Force two-norm initial, final = 0.174461 0.163852 Force max component initial, final = 0.1134 0.103788 Final line search alpha, max atom move = 3.67547e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015247 | 0.015247 | 0.015247 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001602 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439 -410.45857 -410.45857 62.464754 126.37504 101.2739 -40.254687 -410.45857 0 440 -410.45857 -410.45857 62.464754 126.37504 101.2739 -40.254687 -410.45857 0 Loop time of 0.013504 on 1 procs for 1 steps with 116 atoms 118.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458571853 -410.458571853 -410.458571853 Force two-norm initial, final = 0.15957 0.15957 Force max component initial, final = 0.108346 0.108346 Final line search alpha, max atom move = 3.52086e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011904 | 0.011904 | 0.011904 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.16 Other | | 0.001188 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440 -410.45966 -410.45966 69.263613 131.37904 96.372496 -19.960696 -410.45966 0 441 -410.45966 -410.45966 69.263613 131.37904 96.372496 -19.960696 -410.45966 0 Loop time of 0.014724 on 1 procs for 1 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.459657907 -410.459657907 -410.459657907 Force two-norm initial, final = 0.157213 0.157213 Force max component initial, final = 0.112636 0.112636 Final line search alpha, max atom move = 3.38676e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012958 | 0.012958 | 0.012958 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001308 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441 -410.461 -410.461 73.441991 136.22279 88.977092 -4.8739103 -410.461 0 442 -410.461 -410.461 73.441991 136.22279 88.977092 -4.8739103 -410.461 0 Loop time of 0.0171549 on 1 procs for 1 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.460998846 -410.460998846 -410.460998846 Force two-norm initial, final = 0.155747 0.155747 Force max component initial, final = 0.116788 0.116788 Final line search alpha, max atom move = 3.26633e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014888 | 0.014888 | 0.014888 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.15 Other | | 0.001721 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442 -410.46259 -410.46259 74.821081 140.63151 79.49612 4.3356099 -410.46259 0 443 -410.46259 -410.46259 74.821081 140.63151 79.49612 4.3356099 -410.46259 0 Loop time of 0.016057 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46258532 -410.46258532 -410.46258532 Force two-norm initial, final = 0.154348 0.154348 Force max component initial, final = 0.120568 0.120568 Final line search alpha, max atom move = 3.16394e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014079 | 0.014079 | 0.014079 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.14 Other | | 0.001478 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443 -410.4644 -410.4644 73.068629 144.4161 67.109867 7.6799188 -410.4644 0 444 -410.4644 -410.4644 73.068629 144.4161 67.109867 7.6799188 -410.4644 0 Loop time of 0.0165591 on 1 procs for 1 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.464404184 -410.464404184 -410.464404184 Force two-norm initial, final = 0.152216 0.152216 Force max component initial, final = 0.123813 0.123813 Final line search alpha, max atom move = 3.08102e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014444 | 0.014444 | 0.014444 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001593 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444 -410.46644 -410.46644 68.707939 147.56866 52.371085 6.1840753 -410.46644 0 445 -410.46644 -410.46644 68.707939 147.56866 52.371085 6.1840753 -410.46644 0 Loop time of 0.019002 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.466441805 -410.466441805 -410.466441805 Force two-norm initial, final = 0.149863 0.149863 Force max component initial, final = 0.126516 0.126516 Final line search alpha, max atom move = 3.0152e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016601 | 0.016601 | 0.016601 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001805 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445 -410.46869 -410.46869 61.530777 150.09713 35.614469 -1.1192671 -410.46869 0 446 -410.46869 -410.46869 61.530777 150.09713 35.614469 -1.1192671 -410.46869 0 Loop time of 0.015502 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.468692708 -410.468692708 -410.468692708 Force two-norm initial, final = 0.148125 0.148125 Force max component initial, final = 0.128683 0.128683 Final line search alpha, max atom move = 2.96441e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013547 | 0.013547 | 0.013547 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.15 Other | | 0.001474 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446 -410.47114 -410.47114 51.224625 151.46467 16.304728 -14.095525 -410.47114 0 447 -410.47114 -410.47114 51.224625 151.46467 16.304728 -14.095525 -410.47114 0 Loop time of 0.0146189 on 1 procs for 1 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.471135292 -410.471135292 -410.471135292 Force two-norm initial, final = 0.147914 0.147914 Force max component initial, final = 0.129856 0.129856 Final line search alpha, max atom move = 2.93764e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012889 | 0.012889 | 0.012889 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001271 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447 -410.47375 -410.47375 37.996437 151.68262 -5.3253637 -32.367943 -410.47375 0 448 -410.47375 -410.47375 37.996437 151.68262 -5.3253637 -32.367943 -410.47375 0 Loop time of 0.0166769 on 1 procs for 1 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473752867 -410.473752867 -410.473752867 Force two-norm initial, final = 0.151211 0.151211 Force max component initial, final = 0.130043 0.130043 Final line search alpha, max atom move = 2.93342e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014595 | 0.014595 | 0.014595 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001564 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448 -410.47653 -410.47653 21.496631 150.18703 -29.829832 -55.867309 -410.47653 0 449 -410.47653 -410.47653 21.496631 150.18703 -29.829832 -55.867309 -410.47653 0 Loop time of 0.01424 on 1 procs for 1 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.476526373 -410.476526373 -410.476526373 Force two-norm initial, final = 0.159785 0.159785 Force max component initial, final = 0.12876 0.12876 Final line search alpha, max atom move = 2.96263e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012607 | 0.012607 | 0.012607 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001209 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449 -410.47944 -410.47944 2.4763706 147.95571 -56.354282 -84.172319 -410.47944 0 452 -410.47944 -410.47944 30.9447 -86.973452 86.245638 93.561915 -410.47944 0 Loop time of 0.019207 on 1 procs for 3 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.479437039 -410.479444865 -410.479444865 Force two-norm initial, final = 0.175784 0.155693 Force max component initial, final = 0.126847 0.0802204 Final line search alpha, max atom move = 3.24112e-07 2.60004e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016179 | 0.016179 | 0.016179 | 0.0 | 84.24 Neigh | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 4.02 Comm | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001643 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452 -410.48248 -410.48248 8.8142934 -91.104945 57.95408 59.593745 -410.48248 0 460 -410.48297 -410.48297 66.226953 62.306211 63.713396 72.661252 -410.48297 0 Loop time of 0.0233259 on 1 procs for 8 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.482480489 -410.482968969 -410.482968969 Force two-norm initial, final = 0.140181 0.12187 Force max component initial, final = 0.0781056 0.0622897 Final line search alpha, max atom move = 4.17748e-07 2.60214e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018983 | 0.018983 | 0.018983 | 0.0 | 81.38 Neigh | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 6.79 Comm | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001952 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 -410.48622 -410.48622 41.735837 57.816463 32.559732 34.831316 -410.48622 0 461 -410.48622 -410.48622 41.735837 57.816463 32.559732 34.831316 -410.48622 0 Loop time of 0.0137701 on 1 procs for 1 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.486222009 -410.486222009 -410.486222009 Force two-norm initial, final = 0.0909224 0.0909224 Force max component initial, final = 0.0495645 0.0495645 Final line search alpha, max atom move = 7.69643e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012161 | 0.012161 | 0.012161 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001192 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461 -410.48956 -410.48956 14.251852 51.635197 -0.55743064 -8.3222097 -410.48956 0 469 -410.48998 -410.48998 62.638583 61.080163 102.94756 23.888027 -410.48998 0 Loop time of 0.0302968 on 1 procs for 8 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.489559799 -410.489982718 -410.489982718 Force two-norm initial, final = 0.0752729 0.144042 Force max component initial, final = 0.0442655 0.0882558 Final line search alpha, max atom move = 4.40831e-07 3.89059e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023815 | 0.023815 | 0.023815 | 0.0 | 78.60 Neigh | 0.0027919 | 0.0027919 | 0.0027919 | 0.0 | 9.22 Comm | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002648 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -410.49336 -410.49336 32.147535 52.663012 67.082382 -23.302788 -410.49336 0 470 -410.49336 -410.49336 32.147535 52.663012 67.082382 -23.302788 -410.49336 0 Loop time of 0.0175509 on 1 procs for 1 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.493363353 -410.493363353 -410.493363353 Force two-norm initial, final = 0.129035 0.129035 Force max component initial, final = 0.0575057 0.0575057 Final line search alpha, max atom move = 6.6336e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015218 | 0.015218 | 0.015218 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001736 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470 -410.49679 -410.49679 -0.44518407 42.729515 29.530937 -73.596004 -410.49679 0 473 -410.49727 -410.49727 160.63124 142.88574 301.88089 37.127086 -410.49727 0 Loop time of 0.0213699 on 1 procs for 3 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.496787031 -410.49727496 -410.49727496 Force two-norm initial, final = 0.136807 0.291781 Force max component initial, final = 0.0630894 0.258784 Final line search alpha, max atom move = 8.04629e-08 2.08225e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017934 | 0.017934 | 0.017934 | 0.0 | 83.92 Neigh | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 3.54 Comm | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001976 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473 -410.50081 -410.50081 125.07142 131.35621 261.69363 -17.83559 -410.50081 0 474 -410.50081 -410.50081 125.07142 131.35621 261.69363 -17.83559 -410.50081 0 Loop time of 0.0151489 on 1 procs for 1 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.500805817 -410.500805817 -410.500805817 Force two-norm initial, final = 0.256294 0.256294 Force max component initial, final = 0.224308 0.224308 Final line search alpha, max atom move = 1.70065e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013279 | 0.013279 | 0.013279 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.13 Other | | 0.001395 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474 -410.50434 -410.50434 87.009477 118.05781 219.48673 -76.516105 -410.50434 0 475 -410.50434 -410.50434 87.009477 118.05781 219.48673 -76.516105 -410.50434 0 Loop time of 0.0164878 on 1 procs for 1 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.504344304 -410.504344304 -410.504344304 Force two-norm initial, final = 0.231436 0.231436 Force max component initial, final = 0.18813 0.18813 Final line search alpha, max atom move = 2.02769e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014498 | 0.014498 | 0.014498 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.001473 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475 -410.50787 -410.50787 46.570131 102.71135 175.78507 -138.78602 -410.50787 0 476 -410.50787 -410.50787 46.570131 102.71135 175.78507 -138.78602 -410.50787 0 Loop time of 0.0163479 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.507871758 -410.507871758 -410.507871758 Force two-norm initial, final = 0.224391 0.224391 Force max component initial, final = 0.150672 0.150672 Final line search alpha, max atom move = 1.26589e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014341 | 0.014341 | 0.014341 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.13 Other | | 0.001507 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476 -410.51137 -410.51137 4.5202188 86.091505 130.66118 -203.19203 -410.51137 0 484 -410.51184 -410.51184 60.470912 65.095868 61.572049 54.744817 -410.51184 0 Loop time of 0.02633 on 1 procs for 8 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.511371802 -410.511844342 -410.511844342 Force two-norm initial, final = 0.239148 0.106878 Force max component initial, final = 0.174164 0.0557934 Final line search alpha, max atom move = 8.91648e-07 4.97481e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021867 | 0.021867 | 0.021867 | 0.0 | 83.05 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 4.51 Comm | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.002441 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484 -410.5155 -410.5155 16.008562 47.787303 13.27649 -13.038107 -410.5155 0 485 -410.5155 -410.5155 16.008562 47.787303 13.27649 -13.038107 -410.5155 0 Loop time of 0.0155299 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.515502197 -410.515502197 -410.515502197 Force two-norm initial, final = 0.0680378 0.0680378 Force max component initial, final = 0.0409585 0.0409585 Final line search alpha, max atom move = 1.86271e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013626 | 0.013626 | 0.013626 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001422 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4236 ave 4236 max 4236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 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 : 485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485 -410.51911 -410.51911 -30.468902 27.997562 -36.576045 -82.828225 -410.51911 0 487 -410.51912 -410.51912 45.70176 56.384456 39.519051 41.201774 -410.51912 0 Loop time of 0.0145361 on 1 procs for 2 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.519106325 -410.519118192 -410.519118192 Force two-norm initial, final = 0.0986656 0.0885445 Force max component initial, final = 0.070992 0.0483236 Final line search alpha, max atom move = 1.15792e-06 5.59547e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012049 | 0.012049 | 0.012049 | 0.0 | 82.89 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 5.50 Comm | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.18 Other | | 0.001163 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487 -410.52266 -410.52266 -1.9621181 35.451683 -11.565123 -29.772914 -410.52266 0 496 -410.52287 -410.52287 41.411431 50.760699 49.395006 24.078588 -410.52287 0 Loop time of 0.0282388 on 1 procs for 9 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.522657762 -410.522873199 -410.522873199 Force two-norm initial, final = 0.079527 0.0819806 Force max component initial, final = 0.0303839 0.0435029 Final line search alpha, max atom move = 1.53527e-06 6.67886e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020952 | 0.020952 | 0.020952 | 0.0 | 74.20 Neigh | 0.0040722 | 0.0040722 | 0.0040722 | 0.0 | 14.42 Comm | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.12 Other | | 0.002135 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4194 ave 4194 max 4194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496 -410.52639 -410.52639 -8.6669857 28.057612 -3.3904095 -50.668159 -410.52639 0 498 -410.52641 -410.52641 45.29791 3.1874815 30.566526 102.13972 -410.52641 0 Loop time of 0.0164499 on 1 procs for 2 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.526387541 -410.526406361 -410.526406361 Force two-norm initial, final = 0.0824981 0.112168 Force max component initial, final = 0.0434238 0.0875396 Final line search alpha, max atom move = 8.3776e-07 7.33371e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013764 | 0.013764 | 0.013764 | 0.0 | 83.67 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 4.86 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.13 Other | | 0.001332 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4218 ave 4218 max 4218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498 -410.52984 -410.52984 -6.2161123 -21.043988 -23.918609 26.314259 -410.52984 0 500 -410.52988 -410.52988 -59.393113 21.083699 37.364393 -236.62743 -410.52988 0 502 -410.52994 -410.52994 81.356869 29.27508 31.116997 183.67853 -410.52994 0 Loop time of 0.0212488 on 1 procs for 4 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.529836669 -410.529936533 -410.529936533 Force two-norm initial, final = 0.0913717 0.178005 Force max component initial, final = 0.0263303 0.157411 Final line search alpha, max atom move = 2.32726e-07 3.66336e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016372 | 0.016372 | 0.016372 | 0.0 | 77.05 Neigh | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 11.52 Comm | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001634 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502 -410.5333 -410.5333 29.072956 4.5415074 -24.753418 107.43078 -410.5333 0 511 -410.53389 -410.53389 60.859042 94.457884 159.10315 -70.983913 -410.53389 0 Loop time of 0.0373051 on 1 procs for 9 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533298439 -410.533889086 -410.533889086 Force two-norm initial, final = 0.134127 0.17875 Force max component initial, final = 0.0920612 0.136352 Final line search alpha, max atom move = 3.14915e-07 4.29391e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024991 | 0.024991 | 0.024991 | 0.0 | 66.99 Neigh | 0.0078971 | 0.0078971 | 0.0078971 | 0.0 | 21.17 Comm | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002925 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511 -410.53738 -410.53738 6.6979483 68.526114 101.10401 -149.53628 -410.53738 0 512 -410.53738 -410.53738 6.6979483 68.526114 101.10401 -149.53628 -410.53738 0 Loop time of 0.017133 on 1 procs for 1 steps with 116 atoms 116.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.537382214 -410.537382214 -410.537382214 Force two-norm initial, final = 0.172969 0.172969 Force max component initial, final = 0.12814 0.12814 Final line search alpha, max atom move = 2.97697e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014328 | 0.014328 | 0.014328 | 0.0 | 83.63 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 4.63 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.15 Other | | 0.001442 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512 -410.54076 -410.54076 -47.633709 42.148523 42.432073 -227.48172 -410.54076 0 514 -410.54077 -410.54077 56.2161 72.087124 73.383166 23.17801 -410.54077 0 Loop time of 0.019666 on 1 procs for 2 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.540761661 -410.540772618 -410.540772618 Force two-norm initial, final = 0.209383 0.106507 Force max component initial, final = 0.194933 0.062877 Final line search alpha, max atom move = 5.52073e-07 3.47127e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016397 | 0.016397 | 0.016397 | 0.0 | 83.38 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 3.98 Comm | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001805 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514 -410.54404 -410.54404 0.32237526 44.374668 12.168037 -55.575579 -410.54404 0 520 -410.54453 -410.54453 5.3332219 5.1958984 18.605843 -7.8020758 -410.54453 0 Loop time of 0.027132 on 1 procs for 6 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.544038875 -410.544533314 -410.544533314 Force two-norm initial, final = 0.0943439 0.0595141 Force max component initial, final = 0.04762 0.0159423 Final line search alpha, max atom move = 3.07166e-06 4.89693e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020267 | 0.020267 | 0.020267 | 0.0 | 74.70 Neigh | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 13.51 Comm | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002234 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520 -410.54791 -410.54791 -51.201624 -22.93605 -43.622137 -87.046685 -410.54791 0 523 -410.54792 -410.54792 18.269023 31.335691 20.362381 3.1089976 -410.54792 0 Loop time of 0.0221879 on 1 procs for 3 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.547909186 -410.547923607 -410.547923607 Force two-norm initial, final = 0.0961384 0.054043 Force max component initial, final = 0.0745859 0.0268488 Final line search alpha, max atom move = 2.84162e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017112 | 0.017112 | 0.017112 | 0.0 | 77.13 Neigh | 0.0025861 | 0.0025861 | 0.0025861 | 0.0 | 11.66 Comm | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001726 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523 -410.55117 -410.55117 -39.291508 2.0664755 -43.963611 -75.977389 -410.55117 0 532 -410.55164 -410.55164 145.75393 172.71293 214.83057 49.718282 -410.55164 0 Loop time of 0.029593 on 1 procs for 9 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.551171521 -410.551638668 -410.551638668 Force two-norm initial, final = 0.086346 0.243205 Force max component initial, final = 0.0650979 0.184062 Final line search alpha, max atom move = 2.07251e-07 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022402 | 0.022402 | 0.022402 | 0.0 | 75.70 Neigh | 0.0036836 | 0.0036836 | 0.0036836 | 0.0 | 12.45 Comm | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002404 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532 -410.55486 -410.55486 88.019424 143.58401 149.3129 -28.838642 -410.55486 0 542 -410.55486 -410.55486 78.204249 131.43406 136.97723 -33.798551 -410.55486 0 Loop time of 0.0424991 on 1 procs for 10 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.55485574 -410.554856758 -410.554856758 Force two-norm initial, final = 0.183694 0.170077 Force max component initial, final = 0.127916 0.117348 Final line search alpha, max atom move = 3.25075e-07 3.8147e-08 Iterations, force evaluations = 10 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03708 | 0.03708 | 0.03708 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.12 Other | | 0.004091 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542 -410.55793 -410.55793 21.863989 102.7378 72.190453 -109.33629 -410.55793 0 551 -410.55809 -410.55809 22.293931 51.984135 88.995253 -74.097595 -410.55809 0 Loop time of 0.03527 on 1 procs for 9 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.557932224 -410.558085308 -410.558085308 Force two-norm initial, final = 0.152261 0.112176 Force max component initial, final = 0.0936686 0.0762433 Final line search alpha, max atom move = 5.00332e-07 3.8147e-08 Iterations, force evaluations = 9 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027372 | 0.027372 | 0.027372 | 0.0 | 77.61 Neigh | 0.0030985 | 0.0030985 | 0.0030985 | 0.0 | 8.79 Comm | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 5.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.003 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551 -410.56109 -410.56109 -32.680961 24.118497 24.296243 -146.45762 -410.56109 0 553 -410.56111 -410.56111 36.844499 48.236308 49.015603 13.281588 -410.56111 0 Loop time of 0.016175 on 1 procs for 2 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.561094779 -410.561112835 -410.561112835 Force two-norm initial, final = 0.133099 0.0685612 Force max component initial, final = 0.12547 0.0419891 Final line search alpha, max atom move = 1.66365e-06 6.98551e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013472 | 0.013472 | 0.013472 | 0.0 | 83.29 Neigh | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 5.07 Comm | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001354 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553 -410.56398 -410.56398 -18.630212 21.061945 -16.542038 -60.410544 -410.56398 0 558 -410.56413 -410.56413 134.85937 104.17105 237.12616 63.280894 -410.56413 0 Loop time of 0.0249679 on 1 procs for 5 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.563978503 -410.564127107 -410.564127107 Force two-norm initial, final = 0.0753319 0.230326 Force max component initial, final = 0.0517512 0.203137 Final line search alpha, max atom move = 1.93145e-07 3.92348e-08 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020974 | 0.020974 | 0.020974 | 0.0 | 84.00 Neigh | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 4.12 Comm | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002178 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558 -410.56693 -410.56693 80.580514 78.899435 171.18546 -8.3433546 -410.56693 0 561 -410.56693 -410.56693 11.531958 6.4874459 69.128616 -41.020187 -410.56693 0 Loop time of 0.0259011 on 1 procs for 3 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.566927903 -410.56693329 -410.56693329 Force two-norm initial, final = 0.16543 0.0775581 Force max component initial, final = 0.146631 0.0592136 Final line search alpha, max atom move = 1.28845e-06 7.62939e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022561 | 0.022561 | 0.022561 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.12 Other | | 0.002529 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561 -410.56957 -410.56957 -39.095577 -16.137963 4.8723676 -106.02113 -410.56957 0 563 -410.56957 -410.56957 36.509698 41.064923 50.913465 17.550705 -410.56957 0 Loop time of 0.0147328 on 1 procs for 2 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.569570826 -410.569574002 -410.569574002 Force two-norm initial, final = 0.104216 0.0758022 Force max component initial, final = 0.0908184 0.0436103 Final line search alpha, max atom move = 1.6753e-06 7.30602e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012273 | 0.012273 | 0.012273 | 0.0 | 83.30 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 5.50 Comm | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.11 Other | | 0.00117 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563 -410.57205 -410.57205 -12.899048 20.953721 -12.921645 -46.729221 -410.57205 0 590 -410.57242 -410.57242 90.535176 153.5906 131.98889 -13.973954 -410.57242 0 Loop time of 0.0774801 on 1 procs for 27 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.572046617 -410.572419252 -410.572419252 Force two-norm initial, final = 0.0795706 0.175622 Force max component initial, final = 0.0400264 0.131557 Final line search alpha, max atom move = 2.08409e-07 2.74177e-08 Iterations, force evaluations = 27 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057275 | 0.057275 | 0.057275 | 0.0 | 73.92 Neigh | 0.010503 | 0.010503 | 0.010503 | 0.0 | 13.56 Comm | 0.0027969 | 0.0027969 | 0.0027969 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.09 Other | | 0.006835 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590 -410.57483 -410.57483 43.322989 136.95667 67.852101 -74.8398 -410.57483 0 595 -410.57484 -410.57484 33.619386 51.337192 61.916926 -12.395961 -410.57484 0 Loop time of 0.0286272 on 1 procs for 5 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.574828467 -410.574835719 -410.574835719 Force two-norm initial, final = 0.149497 0.076824 Force max component initial, final = 0.117303 0.0530323 Final line search alpha, max atom move = 1.11533e-06 5.91486e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022838 | 0.022838 | 0.022838 | 0.0 | 79.78 Neigh | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 8.25 Comm | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.002475 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595 -410.57706 -410.57706 -9.2580714 39.04568 -0.17819149 -66.641702 -410.57706 0 600 -410.57719 -410.57719 -16.732501 45.237271 -41.822169 -53.612607 -410.57719 0 602 -410.5772 -410.5772 27.270549 75.637202 -43.298697 49.473143 -410.5772 0 Loop time of 0.0217881 on 1 procs for 7 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577055247 -410.577200291 -410.577200291 Force two-norm initial, final = 0.0799805 0.0921213 Force max component initial, final = 0.0570787 0.0647832 Final line search alpha, max atom move = 1.24559e-06 8.06932e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017782 | 0.017782 | 0.017782 | 0.0 | 81.62 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 7.11 Comm | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 3.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.13 Other | | 0.00172 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602 -410.57929 -410.57929 -11.72685 68.68047 -104.50178 0.64076391 -410.57929 0 611 -410.57942 -410.57942 148.79197 10.174208 268.30234 167.89935 -410.57942 0 Loop time of 0.0288439 on 1 procs for 9 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.579289259 -410.579419338 -410.579419338 Force two-norm initial, final = 0.111367 0.274149 Force max component initial, final = 0.0895034 0.229819 Final line search alpha, max atom move = 1.65987e-07 3.8147e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02475 | 0.02475 | 0.02475 | 0.0 | 85.81 Neigh | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 2.73 Comm | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002436 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611 -410.58131 -410.58131 113.11388 8.0575318 208.51922 122.7649 -410.58131 0 612 -410.58131 -410.58131 113.11388 8.0575318 208.51922 122.7649 -410.58131 0 Loop time of 0.015259 on 1 procs for 1 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.581305081 -410.581305081 -410.581305081 Force two-norm initial, final = 0.212795 0.212795 Force max component initial, final = 0.178571 0.178571 Final line search alpha, max atom move = 2.13624e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013554 | 0.013554 | 0.013554 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001225 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612 -410.58295 -410.58295 82.044672 11.981936 150.76118 83.390901 -410.58295 0 613 -410.58295 -410.58295 82.044672 11.981936 150.76118 83.390901 -410.58295 0 Loop time of 0.0142469 on 1 procs for 1 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.582951353 -410.582951353 -410.582951353 Force two-norm initial, final = 0.15839 0.15839 Force max component initial, final = 0.129108 0.129108 Final line search alpha, max atom move = 2.95465e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012647 | 0.012647 | 0.012647 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.00119 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613 -410.58434 -410.58434 55.652457 21.757117 94.612194 50.588061 -410.58434 0 614 -410.58434 -410.58434 55.652457 21.757117 94.612194 50.588061 -410.58434 0 Loop time of 0.016593 on 1 procs for 1 steps with 116 atoms 120.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.584342747 -410.584342747 -410.584342747 Force two-norm initial, final = 0.113952 0.113952 Force max component initial, final = 0.0810236 0.0810236 Final line search alpha, max atom move = 9.41626e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014633 | 0.014633 | 0.014633 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001479 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614 -410.58546 -410.58546 35.223105 39.389826 41.661996 24.617492 -410.58546 0 615 -410.58546 -410.58546 35.223105 39.389826 41.661996 24.617492 -410.58546 0 Loop time of 0.013751 on 1 procs for 1 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.585459943 -410.585459943 -410.585459943 Force two-norm initial, final = 0.0892652 0.0892652 Force max component initial, final = 0.0356783 0.0356783 Final line search alpha, max atom move = 1.06919e-06 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01221 | 0.01221 | 0.01221 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.001131 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615 -410.58628 -410.58628 21.147716 64.209998 -7.7990939 7.0322444 -410.58628 0 616 -410.58628 -410.58628 21.147716 64.209998 -7.7990939 7.0322444 -410.58628 0 Loop time of 0.0135982 on 1 procs for 1 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.586284175 -410.586284175 -410.586284175 Force two-norm initial, final = 0.0944073 0.0944073 Force max component initial, final = 0.0549879 0.0549879 Final line search alpha, max atom move = 1.38747e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012093 | 0.012093 | 0.012093 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001107 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616 -410.58678 -410.58678 12.030101 96.138637 -55.552375 -4.4959584 -410.58678 0 617 -410.58678 -410.58678 12.030101 96.138637 -55.552375 -4.4959584 -410.58678 0 Loop time of 0.01757 on 1 procs for 1 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.586783103 -410.586783103 -410.586783103 Force two-norm initial, final = 0.123888 0.123888 Force max component initial, final = 0.0823308 0.0823308 Final line search alpha, max atom move = 4.63338e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015433 | 0.015433 | 0.015433 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001611 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617 -410.58695 -410.58695 8.6338758 135.29672 -100.32917 -9.0659226 -410.58695 0 625 -410.5872 -410.5872 16.244035 14.653596 4.9362042 29.142305 -410.5872 0 Loop time of 0.0211191 on 1 procs for 8 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.586951674 -410.587201153 -410.587201153 Force two-norm initial, final = 0.165395 0.0408136 Force max component initial, final = 0.115865 0.0249571 Final line search alpha, max atom move = 6.14666e-06 1.53403e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017155 | 0.017155 | 0.017155 | 0.0 | 81.23 Neigh | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 7.84 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001602 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625 -410.58699 -410.58699 19.336803 -34.16944 58.0421 34.137749 -410.58699 0 626 -410.58699 -410.58699 19.336803 -34.16944 58.0421 34.137749 -410.58699 0 Loop time of 0.01455 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.586993433 -410.586993433 -410.586993433 Force two-norm initial, final = 0.0708715 0.0708715 Force max component initial, final = 0.0497056 0.0497056 Final line search alpha, max atom move = 1.53492e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012858 | 0.012858 | 0.012858 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.00121 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626 -410.58635 -410.58635 29.061905 -74.379275 114.4744 47.09059 -410.58635 0 628 -410.58635 -410.58635 9.5702002 -73.928659 79.535377 23.103883 -410.58635 0 Loop time of 0.0172439 on 1 procs for 2 steps with 116 atoms 116.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.58634512 -410.586347805 -410.586347805 Force two-norm initial, final = 0.126804 0.0991108 Force max component initial, final = 0.0980327 0.0681116 Final line search alpha, max atom move = 1.12013e-06 7.62939e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015293 | 0.015293 | 0.015293 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001446 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628 -410.58528 -410.58528 27.431773 -105.358 139.40843 48.244887 -410.58528 0 629 -410.58528 -410.58528 27.431773 -105.358 139.40843 48.244887 -410.58528 0 Loop time of 0.0150888 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.585279186 -410.585279186 -410.585279186 Force two-norm initial, final = 0.15765 0.15765 Force max component initial, final = 0.119387 0.119387 Final line search alpha, max atom move = 3.19523e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013379 | 0.013379 | 0.013379 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001269 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629 -410.58382 -410.58382 50.401031 -129.84826 201.09634 79.955018 -410.58382 0 635 -410.5839 -410.5839 135.68751 -21.416415 179.91138 248.56756 -410.5839 0 Loop time of 0.0284851 on 1 procs for 6 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.583818633 -410.583898242 -410.583898242 Force two-norm initial, final = 0.218074 0.264163 Force max component initial, final = 0.172216 0.212872 Final line search alpha, max atom move = 1.20262e-07 2.56003e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023445 | 0.023445 | 0.023445 | 0.0 | 82.31 Neigh | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 5.59 Comm | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.12 Other | | 0.002512 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635 -410.58208 -410.58208 166.00517 -37.935395 244.89824 291.05265 -410.58208 0 636 -410.58208 -410.58208 166.00517 -37.935395 244.89824 291.05265 -410.58208 0 Loop time of 0.0230899 on 1 procs for 1 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.582083547 -410.582083547 -410.582083547 Force two-norm initial, final = 0.328185 0.328185 Force max component initial, final = 0.249237 0.249237 Final line search alpha, max atom move = 7.65274e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01901 | 0.01901 | 0.01901 | 0.0 | 82.33 Neigh | 0.001152 | 0.001152 | 0.001152 | 0.0 | 4.99 Comm | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002191 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636 -410.57993 -410.57993 201.43415 -47.425319 312.00229 339.72547 -410.57993 0 637 -410.57993 -410.57993 201.43415 -47.425319 312.00229 339.72547 -410.57993 0 Loop time of 0.017138 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.579925172 -410.579925172 -410.579925172 Force two-norm initial, final = 0.398384 0.398384 Force max component initial, final = 0.290918 0.290918 Final line search alpha, max atom move = 6.55632e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014362 | 0.014362 | 0.014362 | 0.0 | 83.80 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 4.35 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.00148 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637 -410.57744 -410.57744 243.43945 -49.796256 381.7017 398.4129 -410.57744 0 639 -410.57745 -410.57745 93.580541 -144.52785 212.03115 213.23832 -410.57745 0 Loop time of 0.022121 on 1 procs for 2 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577444655 -410.577451101 -410.577451101 Force two-norm initial, final = 0.476619 0.28937 Force max component initial, final = 0.341173 0.182612 Final line search alpha, max atom move = 1.04448e-07 1.90735e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017935 | 0.017935 | 0.017935 | 0.0 | 81.07 Neigh | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 7.08 Comm | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.29 Other | | 0.001853 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639 -410.57467 -410.57467 139.91687 -141.74442 282.87048 278.62453 -410.57467 0 643 -410.57471 -410.57471 63.972444 21.10975 98.785993 72.021589 -410.57471 0 Loop time of 0.027071 on 1 procs for 4 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.574673421 -410.574706311 -410.574706311 Force two-norm initial, final = 0.366345 0.122443 Force max component initial, final = 0.242257 0.0845969 Final line search alpha, max atom move = 4.04305e-07 3.42029e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021808 | 0.021808 | 0.021808 | 0.0 | 80.56 Neigh | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 7.04 Comm | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.12 Other | | 0.00243 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643 -410.57166 -410.57166 115.21155 29.815958 172.16901 143.64969 -410.57166 0 644 -410.57166 -410.57166 115.21155 29.815958 172.16901 143.64969 -410.57166 0 Loop time of 0.01775 on 1 procs for 1 steps with 116 atoms 112.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.571657718 -410.571657718 -410.571657718 Force two-norm initial, final = 0.209345 0.209345 Force max component initial, final = 0.147458 0.147458 Final line search alpha, max atom move = 2.58697e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014453 | 0.014453 | 0.014453 | 0.0 | 81.43 Neigh | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 6.53 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001559 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644 -410.56834 -410.56834 170.47771 43.752993 246.65127 221.02888 -410.56834 0 645 -410.56834 -410.56834 170.47771 43.752993 246.65127 221.02888 -410.56834 0 Loop time of 0.016376 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.568340137 -410.568340137 -410.568340137 Force two-norm initial, final = 0.303018 0.303018 Force max component initial, final = 0.21125 0.21125 Final line search alpha, max atom move = 9.02888e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013723 | 0.013723 | 0.013723 | 0.0 | 83.80 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 4.85 Comm | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001336 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645 -410.56477 -410.56477 230.69713 61.488926 322.63366 307.96879 -410.56477 0 647 -410.56477 -410.56477 148.92664 -1.980421 232.57758 216.18276 -410.56477 0 Loop time of 0.0189941 on 1 procs for 2 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.564767885 -410.564773817 -410.564773817 Force two-norm initial, final = 0.404603 0.29819 Force max component initial, final = 0.276327 0.199202 Final line search alpha, max atom move = 9.57493e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015326 | 0.015326 | 0.015326 | 0.0 | 80.69 Neigh | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 7.92 Comm | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001465 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647 -410.56096 -410.56096 210.65724 18.741029 308.61882 304.61187 -410.56096 0 667 -410.56097 -410.56097 112.75019 -49.704763 198.40182 189.55352 -410.56097 0 Loop time of 0.0761299 on 1 procs for 20 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 = -410.560963067 -410.560973099 -410.560973099 Force two-norm initial, final = 0.399387 0.279752 Force max component initial, final = 0.264339 0.169942 Final line search alpha, max atom move = 1.12236e-07 1.90735e-08 Iterations, force evaluations = 20 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051017 | 0.051017 | 0.051017 | 0.0 | 67.01 Neigh | 0.016548 | 0.016548 | 0.016548 | 0.0 | 21.74 Comm | 0.0029891 | 0.0029891 | 0.0029891 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.08 Other | | 0.005516 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667 -410.55694 -410.55694 177.69052 -25.974237 275.07703 283.96877 -410.55694 0 672 -410.55695 -410.55695 64.540415 -92.183682 143.69356 142.11136 -410.55695 0 Loop time of 0.0292361 on 1 procs for 5 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.556939541 -410.556950821 -410.556950821 Force two-norm initial, final = 0.379827 0.255126 Force max component initial, final = 0.243243 0.12309 Final line search alpha, max atom move = 1.54956e-07 1.90735e-08 Iterations, force evaluations = 5 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021358 | 0.021358 | 0.021358 | 0.0 | 73.05 Neigh | 0.0045807 | 0.0045807 | 0.0045807 | 0.0 | 15.67 Comm | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002194 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672 -410.55271 -410.55271 132.57241 -66.20787 221.86599 242.05912 -410.55271 0 673 -410.55271 -410.55271 132.57241 -66.20787 221.86599 242.05912 -410.55271 0 Loop time of 0.0208731 on 1 procs for 1 steps with 116 atoms 115.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.552707915 -410.552707915 -410.552707915 Force two-norm initial, final = 0.3478 0.3478 Force max component initial, final = 0.207361 0.207361 Final line search alpha, max atom move = 9.19822e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017571 | 0.017571 | 0.017571 | 0.0 | 84.18 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 3.63 Comm | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.00186 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673 -410.54825 -410.54825 201.86618 -39.207406 299.42288 345.38307 -410.54825 0 674 -410.54825 -410.54825 201.86618 -39.207406 299.42288 345.38307 -410.54825 0 Loop time of 0.020828 on 1 procs for 1 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.54825485 -410.54825485 -410.54825485 Force two-norm initial, final = 0.452387 0.452387 Force max component initial, final = 0.295873 0.295873 Final line search alpha, max atom move = 3.22325e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017273 | 0.017273 | 0.017273 | 0.0 | 82.93 Neigh | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 5.45 Comm | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.001752 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674 -410.5436 -410.5436 272.47795 -11.047063 376.09062 452.3903 -410.5436 0 675 -410.5436 -410.5436 272.47795 -11.047063 376.09062 452.3903 -410.5436 0 Loop time of 0.019882 on 1 procs for 1 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.543604255 -410.543604255 -410.543604255 Force two-norm initial, final = 0.56372 0.56372 Force max component initial, final = 0.387542 0.387542 Final line search alpha, max atom move = 2.46083e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016806 | 0.016806 | 0.016806 | 0.0 | 84.53 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 3.74 Comm | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001705 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675 -410.53877 -410.53877 344.31186 17.226624 453.54434 562.16461 -410.53877 0 676 -410.53877 -410.53877 344.31186 17.226624 453.54434 562.16461 -410.53877 0 Loop time of 0.0220969 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.538766149 -410.538766149 -410.538766149 Force two-norm initial, final = 0.679948 0.679948 Force max component initial, final = 0.48158 0.48158 Final line search alpha, max atom move = 1.9803e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018472 | 0.018472 | 0.018472 | 0.0 | 83.60 Neigh | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 4.12 Comm | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002039 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676 -410.53375 -410.53375 416.41404 46.154438 529.98925 673.09843 -410.53375 0 677 -410.53375 -410.53375 416.41404 46.154438 529.98925 673.09843 -410.53375 0 Loop time of 0.0240941 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533751533 -410.533751533 -410.533751533 Force two-norm initial, final = 0.798011 0.798011 Force max component initial, final = 0.576612 0.576612 Final line search alpha, max atom move = 1.65393e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019839 | 0.019839 | 0.019839 | 0.0 | 82.34 Neigh | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 4.63 Comm | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.12 Other | | 0.002329 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677 -410.52857 -410.52857 489.69371 73.608282 606.77099 788.70187 -410.52857 0 678 -410.52857 -410.52857 489.69371 73.608282 606.77099 788.70187 -410.52857 0 Loop time of 0.019155 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.528570224 -410.528570224 -410.528570224 Force two-norm initial, final = 0.920528 0.920528 Force max component initial, final = 0.675644 0.675644 Final line search alpha, max atom move = 1.4115e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016033 | 0.016033 | 0.016033 | 0.0 | 83.70 Neigh | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 4.96 Comm | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.16 Other | | 0.001566 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678 -410.52323 -410.52323 561.20796 100.02291 680.93441 902.66655 -410.52323 0 688 -410.52323 -410.52323 544.48896 87.792366 663.57441 882.10011 -410.52323 0 Loop time of 0.027884 on 1 procs for 10 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 = -410.523232161 -410.523233018 -410.523233018 Force two-norm initial, final = 1.04107 1.01884 Force max component initial, final = 0.773272 0.755658 Final line search alpha, max atom move = 0.00661675 0.005 Iterations, force evaluations = 10 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015635 | 0.015635 | 0.015635 | 0.0 | 56.07 Neigh | 0.0091467 | 0.0091467 | 0.0091467 | 0.0 | 32.80 Comm | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 4.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.001881 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688 -410.51776 -410.51776 616.12218 113.50547 736.32331 998.53775 -410.51776 0 690 -410.51778 -410.51778 507.85073 33.623018 624.33912 865.59006 -410.51778 0 Loop time of 0.0281072 on 1 procs for 2 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.517755015 -410.517782818 -410.517782818 Force two-norm initial, final = 1.14066 0.99925 Force max component initial, final = 0.855411 0.741546 Final line search alpha, max atom move = 6.43031e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023116 | 0.023116 | 0.023116 | 0.0 | 82.24 Neigh | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 5.40 Comm | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002551 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690 -410.51218 -410.51218 578.71515 57.285333 696.48726 982.37286 -410.51218 0 692 -410.51222 -410.51222 466.92718 -22.065756 580.86174 841.98557 -410.51222 0 Loop time of 0.02247 on 1 procs for 2 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.512182961 -410.512222312 -410.512222312 Force two-norm initial, final = 1.11993 0.977457 Force max component initial, final = 0.841629 0.72138 Final line search alpha, max atom move = 6.61007e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018255 | 0.018255 | 0.018255 | 0.0 | 81.24 Neigh | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 6.77 Comm | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001941 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692 -410.50652 -410.50652 536.26708 -0.35430155 651.26547 957.89008 -410.50652 0 696 -410.50657 -410.50657 354.67677 -118.72203 462.71473 720.03761 -410.50657 0 Loop time of 0.0282149 on 1 procs for 4 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 = -410.506517664 -410.506571676 -410.506571676 Force two-norm initial, final = 1.09515 0.872715 Force max component initial, final = 0.82072 0.61696 Final line search alpha, max atom move = 1.54576e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021367 | 0.021367 | 0.021367 | 0.0 | 75.73 Neigh | 0.0034952 | 0.0034952 | 0.0034952 | 0.0 | 12.39 Comm | 0.001049 | 0.001049 | 0.001049 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002278 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696 -410.50078 -410.50078 422.67888 -99.509149 532.07006 835.47574 -410.50078 0 700 -410.50083 -410.50083 -520.87946 -501.93772 -478.95213 -581.74853 -410.50083 0 712 -410.51109 -410.51109 388.18899 31.799118 474.1371 658.63076 -410.51109 0 Loop time of 0.0432661 on 1 procs for 16 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.500784122 -410.511093742 -410.511093742 Force two-norm initial, final = 0.984986 0.708095 Force max component initial, final = 0.71593 0.56434 Final line search alpha, max atom move = 1.68989e-08 9.53674e-09 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029955 | 0.029955 | 0.029955 | 0.0 | 69.23 Neigh | 0.0086284 | 0.0086284 | 0.0086284 | 0.0 | 19.94 Comm | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 3.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.003025 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712 -410.5064 -410.5064 453.21389 54.525592 535.66904 769.44703 -410.5064 0 713 -410.5064 -410.5064 453.21389 54.525592 535.66904 769.44703 -410.5064 0 Loop time of 0.0227849 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.506399622 -410.506399622 -410.506399622 Force two-norm initial, final = 0.816218 0.816218 Force max component initial, final = 0.659357 0.659357 Final line search alpha, max atom move = 1.44637e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019068 | 0.019068 | 0.019068 | 0.0 | 83.68 Neigh | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 4.33 Comm | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.00197 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713 -410.50163 -410.50163 516.29192 74.854833 595.48535 878.53557 -410.50163 0 714 -410.50163 -410.50163 516.29192 74.854833 595.48535 878.53557 -410.50163 0 Loop time of 0.0172319 on 1 procs for 1 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.501632864 -410.501632864 -410.501632864 Force two-norm initial, final = 0.923534 0.923534 Force max component initial, final = 0.752837 0.752837 Final line search alpha, max atom move = 1.26677e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014501 | 0.014501 | 0.014501 | 0.0 | 84.15 Neigh | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 4.46 Comm | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001363 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714 -410.49681 -410.49681 577.68133 92.713987 653.86783 986.46218 -410.49681 0 716 -410.49682 -410.49682 552.70504 74.594834 628.45209 955.06819 -410.49682 0 Loop time of 0.0193062 on 1 procs for 2 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.496811153 -410.496819783 -410.496819783 Force two-norm initial, final = 1.03008 0.995069 Force max component initial, final = 0.845322 0.818426 Final line search alpha, max atom move = 1.16525e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015691 | 0.015691 | 0.015691 | 0.0 | 81.28 Neigh | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 7.69 Comm | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001487 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716 -410.49196 -410.49196 612.03665 91.057069 684.69004 1060.3629 -410.49196 0 718 -410.49199 -410.49199 522.54399 26.318558 594.24222 947.07117 -410.49199 0 Loop time of 0.02091 on 1 procs for 2 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.491963229 -410.491989858 -410.491989858 Force two-norm initial, final = 1.09919 0.975036 Force max component initial, final = 0.908666 0.811604 Final line search alpha, max atom move = 1.17505e-08 9.53674e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016972 | 0.016972 | 0.016972 | 0.0 | 81.16 Neigh | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 7.19 Comm | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001703 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718 -410.48712 -410.48712 579.98173 40.024645 648.9265 1050.9941 -410.48712 0 720 -410.48713 -410.48713 495.76171 -18.699904 564.25862 941.72643 -410.48713 0 Loop time of 0.0218 on 1 procs for 2 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487121049 -410.487125386 -410.487125386 Force two-norm initial, final = 1.07757 0.961698 Force max component initial, final = 0.900696 0.807074 Final line search alpha, max atom move = 1.18164e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017743 | 0.017743 | 0.017743 | 0.0 | 81.39 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 7.18 Comm | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001747 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720 -410.48226 -410.48226 551.83288 -6.7593646 617.47589 1044.7821 -410.48226 0 727 -410.4823 -410.4823 447.25677 -76.124251 512.4335 905.46105 -410.4823 0 Loop time of 0.017261 on 1 procs for 7 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482264062 -410.482304446 -410.482304446 Force two-norm initial, final = 1.06298 0.920524 Force max component initial, final = 0.895427 0.776044 Final line search alpha, max atom move = 0.00644294 0.005 Iterations, force evaluations = 7 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098748 | 0.0098748 | 0.0098748 | 0.0 | 57.21 Neigh | 0.0054808 | 0.0054808 | 0.0054808 | 0.0 | 31.75 Comm | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 4.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.06 Other | | 0.00113 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727 -410.47747 -410.47747 499.87275 -66.710521 562.87279 1003.456 -410.47747 0 731 -410.47749 -410.47749 413.87221 -120.62271 476.713 885.52633 -410.47749 0 Loop time of 0.0424809 on 1 procs for 4 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.477473334 -410.477492439 -410.477492439 Force two-norm initial, final = 1.01647 0.900636 Force max component initial, final = 0.860074 0.759011 Final line search alpha, max atom move = 1.25647e-08 9.53674e-09 Iterations, force evaluations = 4 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034124 | 0.034124 | 0.034124 | 0.0 | 80.33 Neigh | 0.00315 | 0.00315 | 0.00315 | 0.0 | 7.42 Comm | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.003716 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731 -410.47272 -410.47272 463.26222 -113.13711 524.00952 978.91424 -410.47272 0 751 -410.48068 -410.48068 342.3776 385.99376 431.81567 209.32336 -410.48068 0 Loop time of 0.042722 on 1 procs for 20 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.472715661 -410.480680339 -410.480680339 Force two-norm initial, final = 0.991369 0.534576 Force max component initial, final = 0.839091 0.370193 Final line search alpha, max atom move = 3.98563e-08 1.47545e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030441 | 0.030441 | 0.030441 | 0.0 | 71.25 Neigh | 0.0074098 | 0.0074098 | 0.0074098 | 0.0 | 17.34 Comm | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003221 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 19 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 : 751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751 -410.47683 -410.47683 389.97202 397.6886 474.51659 297.71088 -410.47683 0 752 -410.47683 -410.47683 389.97202 397.6886 474.51659 297.71088 -410.47683 0 Loop time of 0.0170519 on 1 procs for 1 steps with 116 atoms 117.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.476829224 -410.476829224 -410.476829224 Force two-norm initial, final = 0.594466 0.594466 Force max component initial, final = 0.40678 0.40678 Final line search alpha, max atom move = 2.34445e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014955 | 0.014955 | 0.014955 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.00155 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752 -410.47304 -410.47304 435.47131 407.04492 515.37822 383.9908 -410.47304 0 765 -410.47304 -410.47304 121.70748 97.632203 178.37124 89.118999 -410.47304 0 Loop time of 0.045711 on 1 procs for 13 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473039811 -410.473044557 -410.473044557 Force two-norm initial, final = 0.657572 0.208068 Force max component initial, final = 0.441809 0.15293 Final line search alpha, max atom move = 2.49441e-07 3.8147e-08 Iterations, force evaluations = 13 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039575 | 0.039575 | 0.039575 | 0.0 | 86.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.11 Other | | 0.004663 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765 -410.46935 -410.46935 164.84519 105.83801 217.44657 171.25099 -410.46935 0 766 -410.46935 -410.46935 164.84519 105.83801 217.44657 171.25099 -410.46935 0 Loop time of 0.0172861 on 1 procs for 1 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.469345902 -410.469345902 -410.469345902 Force two-norm initial, final = 0.270191 0.270191 Force max component initial, final = 0.186449 0.186449 Final line search alpha, max atom move = 1.02299e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015062 | 0.015062 | 0.015062 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001647 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766 -410.46575 -410.46575 205.41886 112.67692 253.8228 249.75686 -410.46575 0 767 -410.46575 -410.46575 205.41886 112.67692 253.8228 249.75686 -410.46575 0 Loop time of 0.018116 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46575165 -410.46575165 -410.46575165 Force two-norm initial, final = 0.336343 0.336343 Force max component initial, final = 0.21764 0.21764 Final line search alpha, max atom move = 8.76379e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015191 | 0.015191 | 0.015191 | 0.0 | 83.86 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 4.06 Comm | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001571 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767 -410.46228 -410.46228 242.31704 117.26727 287.5918 322.09207 -410.46228 0 769 -410.46229 -410.46229 167.65317 54.643153 208.9291 239.38726 -410.46229 0 Loop time of 0.0279851 on 1 procs for 2 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46228327 -410.462287273 -410.462287273 Force two-norm initial, final = 0.400519 0.299386 Force max component initial, final = 0.276177 0.205268 Final line search alpha, max atom move = 9.29198e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021981 | 0.021981 | 0.021981 | 0.0 | 78.55 Neigh | 0.0023222 | 0.0023222 | 0.0023222 | 0.0 | 8.30 Comm | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002696 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 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 : 769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769 -410.45897 -410.45897 202.40095 58.432671 240.31645 308.45372 -410.45897 0 770 -410.45897 -410.45897 202.40095 58.432671 240.31645 308.45372 -410.45897 0 Loop time of 0.0193648 on 1 procs for 1 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458968731 -410.458968731 -410.458968731 Force two-norm initial, final = 0.362325 0.362325 Force max component initial, final = 0.264497 0.264497 Final line search alpha, max atom move = 7.21122e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015837 | 0.015837 | 0.015837 | 0.0 | 81.78 Neigh | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 5.67 Comm | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001756 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770 -410.45582 -410.45582 233.89852 60.729437 269.0057 371.96041 -410.45582 0 771 -410.45582 -410.45582 233.89852 60.729437 269.0057 371.96041 -410.45582 0 Loop time of 0.0188119 on 1 procs for 1 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455818812 -410.455818812 -410.455818812 Force two-norm initial, final = 0.42123 0.42123 Force max component initial, final = 0.318954 0.318954 Final line search alpha, max atom move = 5.98002e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015758 | 0.015758 | 0.015758 | 0.0 | 83.77 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 3.91 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001699 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771 -410.45286 -410.45286 262.62995 61.928321 295.21692 430.74462 -410.45286 0 781 -410.4544 -410.4544 11.43856 -48.07902 116.08747 -33.692768 -410.4544 0 Loop time of 0.0378282 on 1 procs for 10 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.452856848 -410.45439626 -410.45439626 Force two-norm initial, final = 0.476188 0.144245 Force max component initial, final = 0.369361 0.0995684 Final line search alpha, max atom move = 3.83123e-07 3.8147e-08 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029017 | 0.029017 | 0.029017 | 0.0 | 76.71 Neigh | 0.0041571 | 0.0041571 | 0.0041571 | 0.0 | 10.99 Comm | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.11 Other | | 0.003325 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 9 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 : 781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781 -410.45186 -410.45186 37.634885 -45.665888 139.41203 19.158516 -410.45186 0 782 -410.45186 -410.45186 37.634885 -45.665888 139.41203 19.158516 -410.45186 0 Loop time of 0.021343 on 1 procs for 1 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.451860663 -410.451860663 -410.451860663 Force two-norm initial, final = 0.15532 0.15532 Force max component initial, final = 0.11957 0.11957 Final line search alpha, max atom move = 3.19036e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018452 | 0.018452 | 0.018452 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.002223 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782 -410.44953 -410.44953 61.323219 -44.043539 160.63893 67.374266 -410.44953 0 783 -410.44953 -410.44953 61.323219 -44.043539 160.63893 67.374266 -410.44953 0 Loop time of 0.0178051 on 1 procs for 1 steps with 116 atoms 112.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44953013 -410.44953013 -410.44953013 Force two-norm initial, final = 0.178259 0.178259 Force max component initial, final = 0.137775 0.137775 Final line search alpha, max atom move = 2.76878e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015454 | 0.015454 | 0.015454 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001794 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783 -410.44742 -410.44742 82.428097 -43.15267 179.29218 111.14478 -410.44742 0 784 -410.44742 -410.44742 82.428097 -43.15267 179.29218 111.14478 -410.44742 0 Loop time of 0.0179908 on 1 procs for 1 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.447421385 -410.447421385 -410.447421385 Force two-norm initial, final = 0.205899 0.205899 Force max component initial, final = 0.153774 0.153774 Final line search alpha, max atom move = 2.48072e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015624 | 0.015624 | 0.015624 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001765 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784 -410.44555 -410.44555 100.82345 -42.670293 195.85298 149.28766 -410.44555 0 785 -410.44555 -410.44555 100.82345 -42.670293 195.85298 149.28766 -410.44555 0 Loop time of 0.0167289 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445552461 -410.445552461 -410.445552461 Force two-norm initial, final = 0.233831 0.233831 Force max component initial, final = 0.167977 0.167977 Final line search alpha, max atom move = 2.27096e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014659 | 0.014659 | 0.014659 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001559 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785 -410.44393 -410.44393 116.56849 -42.51798 209.84347 182.37999 -410.44393 0 786 -410.44393 -410.44393 116.56849 -42.51798 209.84347 182.37999 -410.44393 0 Loop time of 0.016664 on 1 procs for 1 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443928135 -410.443928135 -410.443928135 Force two-norm initial, final = 0.259724 0.259724 Force max component initial, final = 0.179976 0.179976 Final line search alpha, max atom move = 1.05978e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01395 | 0.01395 | 0.01395 | 0.0 | 83.71 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 4.46 Comm | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001428 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786 -410.44256 -410.44256 129.72672 -42.663841 221.28412 210.55988 -410.44256 0 787 -410.44256 -410.44256 129.72672 -42.663841 221.28412 210.55988 -410.44256 0 Loop time of 0.016711 on 1 procs for 1 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.442564139 -410.442564139 -410.442564139 Force two-norm initial, final = 0.282537 0.282537 Force max component initial, final = 0.189789 0.189789 Final line search alpha, max atom move = 1.00498e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013945 | 0.013945 | 0.013945 | 0.0 | 83.45 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 4.55 Comm | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001455 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787 -410.44147 -410.44147 140.19904 -42.65489 230.50707 232.74494 -410.44147 0 788 -410.44147 -410.44147 140.19904 -42.65489 230.50707 232.74494 -410.44147 0 Loop time of 0.0172758 on 1 procs for 1 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.441469461 -410.441469461 -410.441469461 Force two-norm initial, final = 0.301159 0.301159 Force max component initial, final = 0.199618 0.199618 Final line search alpha, max atom move = 9.55497e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014533 | 0.014533 | 0.014533 | 0.0 | 84.12 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 4.42 Comm | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001409 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788 -410.44065 -410.44065 147.71984 -43.105487 236.79147 249.47354 -410.44065 0 789 -410.44065 -410.44065 147.71984 -43.105487 236.79147 249.47354 -410.44065 0 Loop time of 0.0191381 on 1 procs for 1 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440650912 -410.440650912 -410.440650912 Force two-norm initial, final = 0.315175 0.315175 Force max component initial, final = 0.213966 0.213966 Final line search alpha, max atom move = 8.91426e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015941 | 0.015941 | 0.015941 | 0.0 | 83.29 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 3.99 Comm | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001778 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789 -410.44011 -410.44011 153.06186 -43.152459 240.67611 261.66193 -410.44011 0 790 -410.44011 -410.44011 153.06186 -43.152459 240.67611 261.66193 -410.44011 0 Loop time of 0.0161159 on 1 procs for 1 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 = -410.440113935 -410.440113935 -410.440113935 Force two-norm initial, final = 0.325166 0.325166 Force max component initial, final = 0.22442 0.22442 Final line search alpha, max atom move = 8.49903e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013583 | 0.013583 | 0.013583 | 0.0 | 84.29 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 4.60 Comm | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.00128 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790 -410.43986 -410.43986 155.63842 -43.079567 241.95516 268.03966 -410.43986 0 791 -410.43986 -410.43986 155.63842 -43.079567 241.95516 268.03966 -410.43986 0 Loop time of 0.0183411 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439862438 -410.439862438 -410.439862438 Force two-norm initial, final = 0.330171 0.330171 Force max component initial, final = 0.22989 0.22989 Final line search alpha, max atom move = 8.2968e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014951 | 0.014951 | 0.014951 | 0.0 | 81.52 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 6.09 Comm | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001634 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791 -410.4399 -410.4399 155.70418 -43.009377 241.03493 269.08699 -410.4399 0 792 -410.4399 -410.4399 155.70418 -43.009377 241.03493 269.08699 -410.4399 0 Loop time of 0.016149 on 1 procs for 1 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.439896545 -410.439896545 -410.439896545 Force two-norm initial, final = 0.330648 0.330648 Force max component initial, final = 0.230788 0.230788 Final line search alpha, max atom move = 8.26451e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013612 | 0.013612 | 0.013612 | 0.0 | 84.29 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 4.69 Comm | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.00127 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792 -410.44022 -410.44022 153.20088 -42.832038 237.43972 264.99496 -410.44022 0 793 -410.44022 -410.44022 153.20088 -42.832038 237.43972 264.99496 -410.44022 0 Loop time of 0.0176349 on 1 procs for 1 steps with 116 atoms 113.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440216655 -410.440216655 -410.440216655 Force two-norm initial, final = 0.326466 0.326466 Force max component initial, final = 0.227278 0.227278 Final line search alpha, max atom move = 8.39213e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014757 | 0.014757 | 0.014757 | 0.0 | 83.68 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.14 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001578 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793 -410.44082 -410.44082 148.20292 -42.237816 231.51515 255.33142 -410.44082 0 794 -410.44082 -410.44082 148.20292 -42.237816 231.51515 255.33142 -410.44082 0 Loop time of 0.016865 on 1 procs for 1 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.440818555 -410.440818555 -410.440818555 Force two-norm initial, final = 0.317562 0.317562 Force max component initial, final = 0.21899 0.21899 Final line search alpha, max atom move = 8.70975e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014113 | 0.014113 | 0.014113 | 0.0 | 83.68 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 4.51 Comm | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001446 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794 -410.4417 -410.4417 140.38198 -42.070035 222.66611 240.54985 -410.4417 0 795 -410.4417 -410.4417 140.38198 -42.070035 222.66611 240.54985 -410.4417 0 Loop time of 0.018681 on 1 procs for 1 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.441697408 -410.441697408 -410.441697408 Force two-norm initial, final = 0.304073 0.304073 Force max component initial, final = 0.206312 0.206312 Final line search alpha, max atom move = 9.24495e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015538 | 0.015538 | 0.015538 | 0.0 | 83.18 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 4.11 Comm | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001736 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795 -410.44285 -410.44285 129.97103 -41.812022 211.51584 220.20927 -410.44285 0 796 -410.44285 -410.44285 129.97103 -41.812022 211.51584 220.20927 -410.44285 0 Loop time of 0.0168872 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.442846941 -410.442846941 -410.442846941 Force two-norm initial, final = 0.286242 0.286242 Force max component initial, final = 0.188867 0.188867 Final line search alpha, max atom move = 1.00989e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014225 | 0.014225 | 0.014225 | 0.0 | 84.24 Neigh | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 4.43 Comm | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001386 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796 -410.44426 -410.44426 116.80403 -41.841458 197.84505 194.4085 -410.44426 0 797 -410.44426 -410.44426 116.80403 -41.841458 197.84505 194.4085 -410.44426 0 Loop time of 0.0175281 on 1 procs for 1 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.444257432 -410.444257432 -410.444257432 Force two-norm initial, final = 0.264394 0.264394 Force max component initial, final = 0.169686 0.169686 Final line search alpha, max atom move = 1.12405e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01459 | 0.01459 | 0.01459 | 0.0 | 83.24 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 4.47 Comm | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.00155 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797 -410.44592 -410.44592 100.96232 -42.230676 181.61559 163.50206 -410.44592 0 798 -410.44592 -410.44592 100.96232 -42.230676 181.61559 163.50206 -410.44592 0 Loop time of 0.0170081 on 1 procs for 1 steps with 116 atoms 117.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.445918134 -410.445918134 -410.445918134 Force two-norm initial, final = 0.239341 0.239341 Force max component initial, final = 0.155766 0.155766 Final line search alpha, max atom move = 1.22449e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014199 | 0.014199 | 0.014199 | 0.0 | 83.49 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 4.31 Comm | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001463 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798 -410.44782 -410.44782 82.571965 -42.994775 163.25692 127.45375 -410.44782 0 799 -410.44782 -410.44782 82.571965 -42.994775 163.25692 127.45375 -410.44782 0 Loop time of 0.0187869 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.447816405 -410.447816405 -410.447816405 Force two-norm initial, final = 0.212441 0.212441 Force max component initial, final = 0.140021 0.140021 Final line search alpha, max atom move = 2.72438e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016322 | 0.016322 | 0.016322 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001866 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799 -410.44993 -410.44993 61.505173 -44.345828 142.39943 86.461913 -410.44993 0 800 -410.44993 -410.44993 61.505173 -44.345828 142.39943 86.461913 -410.44993 0 Loop time of 0.0157709 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.449934316 -410.449934316 -410.449934316 Force two-norm initial, final = 0.185619 0.185619 Force max component initial, final = 0.122132 0.122132 Final line search alpha, max atom move = 3.12343e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013899 | 0.013899 | 0.013899 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.00139 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800 -410.45226 -410.45226 37.801785 -46.642629 119.33918 40.708804 -410.45226 0 801 -410.45226 -410.45226 37.801785 -46.642629 119.33918 40.708804 -410.45226 0 Loop time of 0.018538 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.452263843 -410.452263843 -410.452263843 Force two-norm initial, final = 0.162969 0.162969 Force max component initial, final = 0.102354 0.102354 Final line search alpha, max atom move = 3.72698e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015846 | 0.015846 | 0.015846 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 4.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001821 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801 -410.45478 -410.45478 11.500769 -49.860313 93.98153 -9.6189114 -410.45478 0 823 -410.45876 -410.45876 33.238667 33.888952 35.797172 30.029875 -410.45876 0 Loop time of 0.037823 on 1 procs for 22 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454783965 -410.458764609 -410.458764609 Force two-norm initial, final = 0.15069 0.0736979 Force max component initial, final = 0.0806052 0.0307004 Final line search alpha, max atom move = 1.9059e-06 5.8512e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030841 | 0.030841 | 0.030841 | 0.0 | 81.54 Neigh | 0.0023804 | 0.0023804 | 0.0023804 | 0.0 | 6.29 Comm | 0.001265 | 0.001265 | 0.001265 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.11 Other | | 0.003297 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823 -410.46136 -410.46136 2.7353529 27.754656 8.1492127 -27.69781 -410.46136 0 835 -410.46174 -410.46174 34.27944 31.54637 35.041576 36.250373 -410.46174 0 Loop time of 0.0354161 on 1 procs for 12 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.461355772 -410.46174321 -410.46174321 Force two-norm initial, final = 0.0659136 0.0674901 Force max component initial, final = 0.0238037 0.0310902 Final line search alpha, max atom move = 1.6668e-06 5.1821e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025703 | 0.025703 | 0.025703 | 0.0 | 72.57 Neigh | 0.0055144 | 0.0055144 | 0.0055144 | 0.0 | 15.57 Comm | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002882 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835 -410.46449 -410.46449 1.4178549 24.648971 5.0442659 -25.439672 -410.46449 0 840 -410.46465 -410.46465 -10.984272 -54.830486 89.805254 -67.927584 -410.46465 0 Loop time of 0.0214829 on 1 procs for 5 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.464491521 -410.464646462 -410.464646462 Force two-norm initial, final = 0.058427 0.118106 Force max component initial, final = 0.0218177 0.0770249 Final line search alpha, max atom move = 4.95255e-07 3.8147e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017479 | 0.017479 | 0.017479 | 0.0 | 81.36 Neigh | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 7.24 Comm | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001737 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840 -410.46757 -410.46757 -46.609235 -63.101169 57.112737 -133.83927 -410.46757 0 842 -410.46757 -410.46757 48.824847 35.532306 84.707642 26.234594 -410.46757 0 Loop time of 0.0175929 on 1 procs for 2 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.46756891 -410.467571335 -410.467571335 Force two-norm initial, final = 0.143765 0.0941161 Force max component initial, final = 0.114785 0.0726408 Final line search alpha, max atom move = 8.46575e-07 6.14959e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014249 | 0.014249 | 0.014249 | 0.0 | 80.99 Neigh | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 7.35 Comm | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001472 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842 -410.4706 -410.4706 10.373516 25.864904 50.296092 -45.040447 -410.4706 0 843 -410.4706 -410.4706 10.373516 25.864904 50.296092 -45.040447 -410.4706 0 Loop time of 0.0148489 on 1 procs for 1 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.470603139 -410.470603139 -410.470603139 Force two-norm initial, final = 0.0801369 0.0801369 Force max component initial, final = 0.0431325 0.0431325 Final line search alpha, max atom move = 1.76883e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012437 | 0.012437 | 0.012437 | 0.0 | 83.76 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 5.31 Comm | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.06 Other | | 0.001153 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843 -410.47372 -410.47372 -30.320191 14.867397 13.967458 -119.79543 -410.47372 0 845 -410.47373 -410.47373 46.022882 48.487846 49.728407 39.852392 -410.47373 0 Loop time of 0.021631 on 1 procs for 2 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.473719642 -410.473725445 -410.473725445 Force two-norm initial, final = 0.120998 0.0919821 Force max component initial, final = 0.102733 0.0426429 Final line search alpha, max atom move = 7.86414e-07 3.3535e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017867 | 0.017867 | 0.017867 | 0.0 | 82.60 Neigh | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 4.71 Comm | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.002041 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845 -410.47691 -410.47691 2.6569326 35.445226 10.644619 -38.119047 -410.47691 0 850 -410.47727 -410.47727 11.920229 -43.656351 139.90604 -60.489003 -410.47727 0 Loop time of 0.024215 on 1 procs for 5 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.476912753 -410.477273449 -410.477273449 Force two-norm initial, final = 0.0888874 0.144586 Force max component initial, final = 0.0326879 0.119981 Final line search alpha, max atom move = 3.17943e-07 3.8147e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018614 | 0.018614 | 0.018614 | 0.0 | 76.87 Neigh | 0.002739 | 0.002739 | 0.002739 | 0.0 | 11.31 Comm | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.002005 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 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 : 850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850 -410.48066 -410.48066 -33.837176 -57.26092 98.534009 -142.78462 -410.48066 0 852 -410.48066 -410.48066 59.978756 43.753551 73.731042 62.451675 -410.48066 0 Loop time of 0.0177729 on 1 procs for 2 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.480659195 -410.480661543 -410.480661543 Force two-norm initial, final = 0.164004 0.103011 Force max component initial, final = 0.12244 0.0632166 Final line search alpha, max atom move = 7.72333e-07 4.88243e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014955 | 0.014955 | 0.014955 | 0.0 | 84.15 Neigh | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 4.64 Comm | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001431 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852 -410.48408 -410.48408 11.372313 28.15021 30.141489 -24.17476 -410.48408 0 853 -410.48408 -410.48408 11.372313 28.15021 30.141489 -24.17476 -410.48408 0 Loop time of 0.0136669 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.484084292 -410.484084292 -410.484084292 Force two-norm initial, final = 0.0705225 0.0705225 Force max component initial, final = 0.0258449 0.0258449 Final line search alpha, max atom move = 1.476e-06 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012126 | 0.012126 | 0.012126 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.11 Other | | 0.001136 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853 -410.48752 -410.48752 -38.946611 11.096985 -15.597323 -112.3395 -410.48752 0 856 -410.48753 -410.48753 49.174686 52.489577 48.031417 47.003066 -410.48753 0 Loop time of 0.0252681 on 1 procs for 3 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.487519159 -410.487533857 -410.487533857 Force two-norm initial, final = 0.121924 0.102979 Force max component initial, final = 0.0963259 0.0450039 Final line search alpha, max atom move = 8.47637e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02013 | 0.02013 | 0.02013 | 0.0 | 79.67 Neigh | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 7.82 Comm | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002306 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856 -410.49097 -410.49097 -3.8804317 33.15345 0.27551675 -45.070262 -410.49097 0 861 -410.49149 -410.49149 78.74837 -4.867417 247.0975 -5.9849748 -410.49149 0 Loop time of 0.0245919 on 1 procs for 5 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.490969504 -410.491493832 -410.491493832 Force two-norm initial, final = 0.103733 0.218849 Force max component initial, final = 0.0386431 0.211875 Final line search alpha, max atom move = 1.74866e-07 3.70498e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019254 | 0.019254 | 0.019254 | 0.0 | 78.29 Neigh | 0.0023811 | 0.0023811 | 0.0023811 | 0.0 | 9.68 Comm | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.002104 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861 -410.4951 -410.4951 23.603707 -24.829806 197.0655 -101.42458 -410.4951 0 862 -410.4951 -410.4951 23.603707 -24.829806 197.0655 -101.42458 -410.4951 0 Loop time of 0.0163538 on 1 procs for 1 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.495100849 -410.495100849 -410.495100849 Force two-norm initial, final = 0.200146 0.200146 Force max component initial, final = 0.168953 0.168953 Final line search alpha, max atom move = 2.25785e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014399 | 0.014399 | 0.014399 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.00146 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862 -410.49867 -410.49867 -32.740231 -46.244912 145.42674 -197.40252 -410.49867 0 864 -410.49867 -410.49867 57.996267 36.816417 72.474842 64.697542 -410.49867 0 Loop time of 0.0183179 on 1 procs for 2 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.49867158 -410.49867291 -410.49867291 Force two-norm initial, final = 0.225947 0.115042 Force max component initial, final = 0.169242 0.0621252 Final line search alpha, max atom move = 8.61315e-07 5.35094e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015252 | 0.015252 | 0.015252 | 0.0 | 83.26 Neigh | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 5.01 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001559 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4237 ave 4237 max 4237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864 -410.5022 -410.5022 -0.31740844 13.863597 18.703301 -33.519124 -410.5022 0 870 -410.50287 -410.50287 83.50084 67.305246 101.75069 81.446585 -410.50287 0 Loop time of 0.0232611 on 1 procs for 6 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.502203 -410.502869434 -410.502869434 Force two-norm initial, final = 0.0983017 0.139395 Force max component initial, final = 0.0295031 0.087223 Final line search alpha, max atom move = 3.47125e-07 3.02773e-08 Iterations, force evaluations = 6 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017835 | 0.017835 | 0.017835 | 0.0 | 76.67 Neigh | 0.0028341 | 0.0028341 | 0.0028341 | 0.0 | 12.18 Comm | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001766 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870 -410.5066 -410.5066 23.285153 43.753442 45.630435 -19.52842 -410.5066 0 871 -410.5066 -410.5066 23.285153 43.753442 45.630435 -19.52842 -410.5066 0 Loop time of 0.0214031 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.50660409 -410.50660409 -410.50660409 Force two-norm initial, final = 0.0813701 0.0813701 Force max component initial, final = 0.0391156 0.0391156 Final line search alpha, max atom move = 9.75236e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018681 | 0.018681 | 0.018681 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002061 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4209 ave 4209 max 4209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871 -410.51026 -410.51026 -38.513594 18.400124 -12.064714 -121.87619 -410.51026 0 873 -410.5103 -410.5103 51.871922 61.738636 52.897456 40.979675 -410.5103 0 Loop time of 0.0155349 on 1 procs for 2 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.510264916 -410.510295213 -410.510295213 Force two-norm initial, final = 0.125996 0.103302 Force max component initial, final = 0.104476 0.0529199 Final line search alpha, max atom move = 6.12871e-07 3.24331e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012917 | 0.012917 | 0.012917 | 0.0 | 83.15 Neigh | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 5.62 Comm | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.09 Other | | 0.001195 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873 -410.51388 -410.51388 -10.496991 35.398857 -6.3760548 -60.513775 -410.51388 0 877 -410.51395 -410.51395 75.00206 143.60055 117.05783 -35.652207 -410.51395 0 Loop time of 0.022301 on 1 procs for 4 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.513876714 -410.513950081 -410.513950081 Force two-norm initial, final = 0.104029 0.180666 Force max component initial, final = 0.0518705 0.123087 Final line search alpha, max atom move = 2.08058e-07 2.56091e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01813 | 0.01813 | 0.01813 | 0.0 | 81.30 Neigh | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 7.17 Comm | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001833 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877 -410.51745 -410.51745 11.405948 115.43868 56.715811 -137.93664 -410.51745 0 885 -410.51825 -410.51825 56.436718 63.099763 78.233905 27.976487 -410.51825 0 Loop time of 0.0256178 on 1 procs for 8 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.517451662 -410.518246575 -410.518246575 Force two-norm initial, final = 0.190831 0.118554 Force max component initial, final = 0.118228 0.0670509 Final line search alpha, max atom move = 6.08158e-07 4.07776e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02036 | 0.02036 | 0.02036 | 0.0 | 79.48 Neigh | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 9.28 Comm | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002008 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 6 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 : 885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885 -410.52198 -410.52198 -9.0052317 34.678765 14.686098 -76.380558 -410.52198 0 890 -410.52202 -410.52202 11.093146 74.278974 56.59251 -97.592045 -410.52202 0 Loop time of 0.0281529 on 1 procs for 5 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.521977167 -410.522018957 -410.522018957 Force two-norm initial, final = 0.102349 0.134205 Force max component initial, final = 0.0654644 0.0836413 Final line search alpha, max atom move = 5.24763e-07 4.38918e-08 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021361 | 0.021361 | 0.021361 | 0.0 | 75.87 Neigh | 0.0036471 | 0.0036471 | 0.0036471 | 0.0 | 12.95 Comm | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.002188 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890 -410.52564 -410.52564 -55.038132 44.613878 -8.2722392 -201.45603 -410.52564 0 892 -410.52565 -410.52565 63.070876 87.22572 68.737034 33.249873 -410.52565 0 Loop time of 0.0175059 on 1 procs for 2 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.52563506 -410.525651252 -410.525651252 Force two-norm initial, final = 0.191389 0.123079 Force max component initial, final = 0.172662 0.0747502 Final line search alpha, max atom move = 4.35328e-07 3.25409e-08 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014765 | 0.014765 | 0.014765 | 0.0 | 84.34 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 4.37 Comm | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.00142 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 -410.52916 -410.52916 -3.0010216 56.660914 3.458041 -69.122019 -410.52916 0 898 -410.52987 -410.52987 126.0263 73.043597 161.3323 143.70299 -410.52987 0 Loop time of 0.0245469 on 1 procs for 6 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.529156057 -410.52987419 -410.52987419 Force two-norm initial, final = 0.115286 0.205767 Force max component initial, final = 0.0592372 0.138254 Final line search alpha, max atom move = 2.7592e-07 3.8147e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01894 | 0.01894 | 0.01894 | 0.0 | 77.16 Neigh | 0.002883 | 0.002883 | 0.002883 | 0.0 | 11.74 Comm | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001862 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898 -410.53346 -410.53346 58.320491 41.777877 92.829303 40.354292 -410.53346 0 899 -410.53346 -410.53346 58.320491 41.777877 92.829303 40.354292 -410.53346 0 Loop time of 0.014761 on 1 procs for 1 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.533464073 -410.533464073 -410.533464073 Force two-norm initial, final = 0.116896 0.116896 Force max component initial, final = 0.0795464 0.0795464 Final line search alpha, max atom move = 4.79556e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01316 | 0.01316 | 0.01316 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.14 Other | | 0.001182 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899 -410.53692 -410.53692 -8.1766286 10.833589 25.290039 -60.653514 -410.53692 0 900 -410.53693 -410.53693 51.39784 13.155845 -1.4275364 142.46521 -410.53693 0 929 -410.53798 -410.53798 80.719646 20.343405 36.47276 185.34277 -410.53798 0 Loop time of 0.0893681 on 1 procs for 30 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.536920237 -410.537976318 -410.537976318 Force two-norm initial, final = 0.101163 0.167782 Force max component initial, final = 0.0519747 0.158832 Final line search alpha, max atom move = 2.40172e-07 3.8147e-08 Iterations, force evaluations = 30 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057607 | 0.057607 | 0.057607 | 0.0 | 64.46 Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 23.68 Comm | 0.0037148 | 0.0037148 | 0.0037148 | 0.0 | 4.16 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.006795 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929 -410.54154 -410.54154 13.575961 -10.223662 -33.558886 84.510432 -410.54154 0 930 -410.54154 -410.54154 13.575961 -10.223662 -33.558886 84.510432 -410.54154 0 Loop time of 0.022373 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.54153955 -410.54153955 -410.54153955 Force two-norm initial, final = 0.0920697 0.0920697 Force max component initial, final = 0.0724126 0.0724126 Final line search alpha, max atom move = 1.0536e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018373 | 0.018373 | 0.018373 | 0.0 | 82.12 Neigh | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 5.24 Comm | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.0021 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930 -410.54495 -410.54495 -52.134762 -40.374538 -103.00005 -13.029701 -410.54495 0 936 -410.54509 -410.54509 -12.690803 -78.002391 -95.375999 135.30598 -410.54509 0 Loop time of 0.0286438 on 1 procs for 6 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.544953832 -410.545092677 -410.545092677 Force two-norm initial, final = 0.116001 0.164274 Force max component initial, final = 0.0882554 0.115943 Final line search alpha, max atom move = 3.29016e-07 3.8147e-08 Iterations, force evaluations = 6 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02148 | 0.02148 | 0.02148 | 0.0 | 74.99 Neigh | 0.0039518 | 0.0039518 | 0.0039518 | 0.0 | 13.80 Comm | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002198 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936 -410.5484 -410.5484 -77.308366 -106.89121 -165.05973 40.025839 -410.5484 0 938 -410.54842 -410.54842 50.316891 42.971049 12.364718 95.614905 -410.54842 0 Loop time of 0.0238459 on 1 procs for 2 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.548402182 -410.548418926 -410.548418926 Force two-norm initial, final = 0.185197 0.11347 Force max component initial, final = 0.141427 0.0819161 Final line search alpha, max atom move = 8.28049e-07 6.78306e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019289 | 0.019289 | 0.019289 | 0.0 | 80.89 Neigh | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 6.92 Comm | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.002131 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938 -410.55157 -410.55157 -12.949547 14.931562 -57.808555 4.0283529 -410.55157 0 960 -410.55242 -410.55242 61.380403 71.306349 69.487019 43.347839 -410.55242 0 Loop time of 0.0498891 on 1 procs for 22 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.551571407 -410.552415402 -410.552415402 Force two-norm initial, final = 0.103802 0.0988242 Force max component initial, final = 0.0495271 0.0610887 Final line search alpha, max atom move = 7.87994e-07 4.81375e-08 Iterations, force evaluations = 22 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040309 | 0.040309 | 0.040309 | 0.0 | 80.80 Neigh | 0.0034297 | 0.0034297 | 0.0034297 | 0.0 | 6.87 Comm | 0.001662 | 0.001662 | 0.001662 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.004441 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960 -410.55565 -410.55565 -0.57256663 45.816344 -1.6312208 -45.902823 -410.55565 0 966 -410.5559 -410.5559 2.7658969 40.048328 -56.20766 24.457023 -410.5559 0 Loop time of 0.023535 on 1 procs for 6 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.555653082 -410.555901347 -410.555901347 Force two-norm initial, final = 0.067998 0.0800187 Force max component initial, final = 0.0393246 0.0481498 Final line search alpha, max atom move = 1.51918e-06 7.31481e-08 Iterations, force evaluations = 6 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018528 | 0.018528 | 0.018528 | 0.0 | 78.73 Neigh | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 10.16 Comm | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.06 Other | | 0.001832 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966 -410.5591 -410.5591 -57.55543 16.974565 -128.03717 -61.603681 -410.5591 0 968 -410.55912 -410.55912 38.335479 77.240487 1.4258061 36.340143 -410.55912 0 Loop time of 0.0160089 on 1 procs for 2 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 = -410.559095702 -410.559120378 -410.559120378 Force two-norm initial, final = 0.130205 0.085183 Force max component initial, final = 0.109688 0.0661658 Final line search alpha, max atom move = 1.06787e-06 7.06567e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014215 | 0.014215 | 0.014215 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.13 Other | | 0.001322 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968 -410.56212 -410.56212 -18.858504 57.862703 -70.074956 -44.363258 -410.56212 0 971 -410.56213 -410.56213 26.900534 20.411276 25.848689 34.441637 -410.56213 0 Loop time of 0.018842 on 1 procs for 3 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.562117349 -410.562127242 -410.562127242 Force two-norm initial, final = 0.099296 0.062916 Force max component initial, final = 0.0600281 0.0295036 Final line search alpha, max atom move = 2.58592e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01598 | 0.01598 | 0.01598 | 0.0 | 84.81 Neigh | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 3.99 Comm | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001539 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971 -410.56491 -410.56491 -26.6575 4.8610887 -44.359379 -40.47421 -410.56491 0 980 -410.56511 -410.56511 34.322264 -46.225952 42.073754 107.11899 -410.56511 0 Loop time of 0.0264499 on 1 procs for 9 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.564914304 -410.565109309 -410.565109309 Force two-norm initial, final = 0.0786782 0.113328 Force max component initial, final = 0.0379982 0.0917604 Final line search alpha, max atom move = 5.86871e-07 5.38515e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019746 | 0.019746 | 0.019746 | 0.0 | 74.65 Neigh | 0.0038829 | 0.0038829 | 0.0038829 | 0.0 | 14.68 Comm | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.001858 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980 -410.56775 -410.56775 -14.924459 -57.307421 -26.84034 39.374384 -410.56775 0 982 -410.56775 -410.56775 30.309195 31.316523 35.576133 24.03493 -410.56775 0 Loop time of 0.017282 on 1 procs for 2 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.567749875 -410.567752606 -410.567752606 Force two-norm initial, final = 0.0769258 0.0624302 Force max component initial, final = 0.0490872 0.0304727 Final line search alpha, max atom move = 1.91267e-06 5.8284e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014548 | 0.014548 | 0.014548 | 0.0 | 84.18 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.45 Comm | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.05 Other | | 0.001391 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982 -410.57015 -410.57015 -15.445987 25.565732 -32.266542 -39.63715 -410.57015 0 984 -410.57016 -410.57016 49.621184 37.104242 48.76548 62.993832 -410.57016 0 Loop time of 0.015727 on 1 procs for 2 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.570150647 -410.570162092 -410.570162092 Force two-norm initial, final = 0.0713723 0.0912466 Force max component initial, final = 0.0339504 0.0539558 Final line search alpha, max atom move = 1.15774e-06 6.24669e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013234 | 0.013234 | 0.013234 | 0.0 | 84.15 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 5.09 Comm | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001208 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984 -410.57231 -410.57231 10.076016 37.577102 -16.335846 8.9867919 -410.57231 0 996 -410.57275 -410.57275 71.080184 41.93433 139.51085 31.795369 -410.57275 0 Loop time of 0.0298381 on 1 procs for 12 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.572305681 -410.57274878 -410.57274878 Force two-norm initial, final = 0.0716864 0.13229 Force max component initial, final = 0.0321844 0.119494 Final line search alpha, max atom move = 6.38473e-07 7.62939e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024423 | 0.024423 | 0.024423 | 0.0 | 81.85 Neigh | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 6.66 Comm | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002446 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996 -410.57469 -410.57469 36.185607 49.534085 75.142509 -16.119772 -410.57469 0 997 -410.57469 -410.57469 36.185607 49.534085 75.142509 -16.119772 -410.57469 0 Loop time of 0.013617 on 1 procs for 1 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.574694691 -410.574694691 -410.574694691 Force two-norm initial, final = 0.088545 0.088545 Force max component initial, final = 0.0643557 0.0643557 Final line search alpha, max atom move = 1.1855e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012117 | 0.012117 | 0.012117 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.06 Other | | 0.001106 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997 -410.57632 -410.57632 6.5074865 63.74459 12.607843 -56.829974 -410.57632 0 1000 -410.57638 -410.57638 -45.317982 -112.84181 57.73373 -80.845862 -410.57638 0 1003 -410.57645 -410.57645 96.324008 250.56008 -82.862627 121.27457 -410.57645 0 Loop time of 0.0324502 on 1 procs for 6 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.576324616 -410.576448912 -410.576448912 Force two-norm initial, final = 0.0888216 0.250753 Force max component initial, final = 0.054594 0.214602 Final line search alpha, max atom move = 1.16156e-07 2.49273e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025591 | 0.025591 | 0.025591 | 0.0 | 78.86 Neigh | 0.0028129 | 0.0028129 | 0.0028129 | 0.0 | 8.67 Comm | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 3.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002898 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 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 : 1003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003 -410.57777 -410.57777 72.435988 271.86734 -143.73424 89.174855 -410.57777 0 1014 -410.57805 -410.57805 87.94265 5.8971469 92.533422 165.39738 -410.57805 0 Loop time of 0.0308921 on 1 procs for 11 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.577773717 -410.578054712 -410.578054712 Force two-norm initial, final = 0.276461 0.168125 Force max component initial, final = 0.232825 0.141649 Final line search alpha, max atom move = 4.04398e-07 5.72827e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024757 | 0.024757 | 0.024757 | 0.0 | 80.14 Neigh | 0.0023882 | 0.0023882 | 0.0023882 | 0.0 | 7.73 Comm | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.11 Other | | 0.002677 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014 -410.57908 -410.57908 70.715842 36.905873 33.393815 141.84784 -410.57908 0 1015 -410.57908 -410.57908 70.715842 36.905873 33.393815 141.84784 -410.57908 0 Loop time of 0.020232 on 1 procs for 1 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.579080538 -410.579080538 -410.579080538 Force two-norm initial, final = 0.134693 0.134693 Force max component initial, final = 0.121476 0.121476 Final line search alpha, max atom move = 6.2806e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016963 | 0.016963 | 0.016963 | 0.0 | 83.84 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 3.93 Comm | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001833 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015 -410.57971 -410.57971 61.110958 76.763519 -22.318506 128.88786 -410.57971 0 1016 -410.57971 -410.57971 61.110958 76.763519 -22.318506 128.88786 -410.57971 0 Loop time of 0.0202329 on 1 procs for 1 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 = -410.579709359 -410.579709359 -410.579709359 Force two-norm initial, final = 0.135196 0.135196 Force max component initial, final = 0.110377 0.110377 Final line search alpha, max atom move = 3.45607e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01618 | 0.01618 | 0.01618 | 0.0 | 79.97 Neigh | 0.001703 | 0.001703 | 0.001703 | 0.0 | 8.42 Comm | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001705 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016 -410.57991 -410.57991 57.798325 124.71309 -74.979836 123.66172 -410.57991 0 1017 -410.57991 -410.57991 57.798325 124.71309 -74.979836 123.66172 -410.57991 0 Loop time of 0.0150199 on 1 procs for 1 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.579906197 -410.579906197 -410.579906197 Force two-norm initial, final = 0.167664 0.167664 Force max component initial, final = 0.106802 0.106802 Final line search alpha, max atom move = 3.57176e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012496 | 0.012496 | 0.012496 | 0.0 | 83.20 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 5.33 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001204 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 All done Total wall time: 0:00:05 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 Created orthogonal box = (0 0 0) to (4.4274 2.55616 121.052) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9032 5.11232 6.26129 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53082 -409.53082 4545.9196 167.82469 167.82469 13302.109 -409.53082 0 44 -410.19595 -410.19595 832.67962 828.29404 828.29404 841.4508 -410.19595 0 Loop time of 0.0725622 on 1 procs for 44 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 = -409.53082079 -410.195954097 -410.195954097 Force two-norm initial, final = 12.5888 1.24714 Force max component initial, final = 11.3741 0.718281 Final line search alpha, max atom move = 5.89408e-09 4.23361e-09 Iterations, force evaluations = 44 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043391 | 0.043391 | 0.043391 | 0.0 | 59.80 Neigh | 0.02069 | 0.02069 | 0.02069 | 0.0 | 28.51 Comm | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 4.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005307 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 -410.38612 -410.38612 -441.05331 799.43655 655.31527 -2777.9117 -410.38612 0 90 -410.61284 -410.61284 287.87696 222.00538 254.43681 387.1887 -410.61284 0 Loop time of 0.0798972 on 1 procs for 46 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386124757 -410.612844161 -410.612844161 Force two-norm initial, final = 2.96699 0.490438 Force max component initial, final = 2.37987 0.332125 Final line search alpha, max atom move = 3.45307e-08 1.14685e-08 Iterations, force evaluations = 46 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052902 | 0.052902 | 0.052902 | 0.0 | 66.21 Neigh | 0.017413 | 0.017413 | 0.017413 | 0.0 | 21.79 Comm | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00631 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -410.37434 -410.37434 2982.6002 263.58508 3196.6547 5487.5609 -410.37434 0 100 -410.44155 -410.44155 704.21453 -111.43108 1461.0314 763.04322 -410.44155 0 122 -410.45569 -410.45569 79.060017 142.57601 42.368307 52.235733 -410.45569 0 Loop time of 0.0557752 on 1 procs for 32 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 = -410.374339253 -410.455693266 -410.455693266 Force two-norm initial, final = 5.55105 0.184612 Force max component initial, final = 4.69388 0.122309 Final line search alpha, max atom move = 3.11889e-07 3.8147e-08 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039188 | 0.039188 | 0.039188 | 0.0 | 70.26 Neigh | 0.0098221 | 0.0098221 | 0.0098221 | 0.0 | 17.61 Comm | 0.0021818 | 0.0021818 | 0.0021818 | 0.0 | 3.91 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.10 Other | | 0.004505 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 -410.45512 -410.45512 93.294863 145.42961 49.795893 84.659084 -410.45512 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 -410.45512 -410.45512 93.294863 145.42961 49.795893 84.659084 -410.45512 0 133 -410.45631 -410.45631 92.097665 10.128934 182.94248 83.221582 -410.45631 0 Loop time of 0.034534 on 1 procs for 11 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455124573 -410.456314967 -410.456314967 Force two-norm initial, final = 0.19629 0.211532 Force max component initial, final = 0.124668 0.156845 Final line search alpha, max atom move = 2.43214e-07 3.8147e-08 Iterations, force evaluations = 11 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029961 | 0.029961 | 0.029961 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.13 Other | | 0.003442 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -410.45659 -410.45659 84.785465 8.3348499 179.21135 66.81019 -410.45659 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -410.45659 -410.45659 84.785465 8.3348499 179.21135 66.81019 -410.45659 0 134 -410.45659 -410.45659 84.785465 8.3348499 179.21135 66.81019 -410.45659 0 Loop time of 0.0137429 on 1 procs for 1 steps with 116 atoms 116.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456587754 -410.456587754 -410.456587754 Force two-norm initial, final = 0.205309 0.205309 Force max component initial, final = 0.153627 0.153627 Final line search alpha, max atom move = 2.48309e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012137 | 0.012137 | 0.012137 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.16 Other | | 0.001172 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -410.45645 -410.45645 88.48862 9.267806 181.08443 75.113629 -410.45645 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -410.45645 -410.45645 88.48862 9.267806 181.08443 75.113629 -410.45645 0 135 -410.45645 -410.45645 88.48862 9.267806 181.08443 75.113629 -410.45645 0 Loop time of 0.014199 on 1 procs for 1 steps with 116 atoms 112.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456449386 -410.456449386 -410.456449386 Force two-norm initial, final = 0.208332 0.208332 Force max component initial, final = 0.155233 0.155233 Final line search alpha, max atom move = 2.45741e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012454 | 0.012454 | 0.012454 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001279 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 -410.45631 -410.45631 92.097665 10.128934 182.94248 83.221582 -410.45631 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 -410.45631 -410.45631 92.097665 10.128934 182.94248 83.221582 -410.45631 0 136 -410.45631 -410.45631 92.097665 10.128934 182.94248 83.221582 -410.45631 0 Loop time of 0.016181 on 1 procs for 1 steps with 116 atoms 123.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456314967 -410.456314967 -410.456314967 Force two-norm initial, final = 0.211517 0.211517 Force max component initial, final = 0.156826 0.156826 Final line search alpha, max atom move = 2.43245e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014157 | 0.014157 | 0.014157 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.001481 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -410.45618 -410.45618 95.611309 10.927683 184.77363 91.13261 -410.45618 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -410.45618 -410.45618 95.611309 10.927683 184.77363 91.13261 -410.45618 0 137 -410.45618 -410.45618 95.611309 10.927683 184.77363 91.13261 -410.45618 0 Loop time of 0.013912 on 1 procs for 1 steps with 116 atoms 115.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456184447 -410.456184447 -410.456184447 Force two-norm initial, final = 0.214832 0.214832 Force max component initial, final = 0.158395 0.158395 Final line search alpha, max atom move = 2.40834e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012244 | 0.012244 | 0.012244 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.17 Other | | 0.001211 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 137 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -410.45606 -410.45606 99.001702 11.636415 186.53238 98.836311 -410.45606 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -410.45606 -410.45606 99.001702 11.636415 186.53238 98.836311 -410.45606 0 138 -410.45606 -410.45606 99.001702 11.636415 186.53238 98.836311 -410.45606 0 Loop time of 0.0165162 on 1 procs for 1 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.456057829 -410.456057829 -410.456057829 Force two-norm initial, final = 0.218221 0.218221 Force max component initial, final = 0.159903 0.159903 Final line search alpha, max atom move = 2.38563e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014332 | 0.014332 | 0.014332 | 0.0 | 86.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.13 Other | | 0.001664 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 -410.45594 -410.45594 102.2869 12.28803 188.2127 106.35998 -410.45594 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 -410.45594 -410.45594 102.2869 12.28803 188.2127 106.35998 -410.45594 0 139 -410.45594 -410.45594 102.2869 12.28803 188.2127 106.35998 -410.45594 0 Loop time of 0.014451 on 1 procs for 1 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455935146 -410.455935146 -410.455935146 Force two-norm initial, final = 0.221669 0.221669 Force max component initial, final = 0.161343 0.161343 Final line search alpha, max atom move = 2.36434e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012648 | 0.012648 | 0.012648 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.15 Other | | 0.001322 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 -410.45582 -410.45582 105.59779 13.036694 189.8947 113.86198 -410.45582 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 -410.45582 -410.45582 105.59779 13.036694 189.8947 113.86198 -410.45582 0 140 -410.45582 -410.45582 105.59779 13.036694 189.8947 113.86198 -410.45582 0 Loop time of 0.0204301 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455816386 -410.455816386 -410.455816386 Force two-norm initial, final = 0.225259 0.225259 Force max component initial, final = 0.162785 0.162785 Final line search alpha, max atom move = 2.34339e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017654 | 0.017654 | 0.017654 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.002123 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 -410.4557 -410.4557 108.97546 13.906729 191.61375 121.4059 -410.4557 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 -410.4557 -410.4557 108.97546 13.906729 191.61375 121.4059 -410.4557 0 141 -410.4557 -410.4557 108.97546 13.906729 191.61375 121.4059 -410.4557 0 Loop time of 0.017276 on 1 procs for 1 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455701551 -410.455701551 -410.455701551 Force two-norm initial, final = 0.22903 0.22903 Force max component initial, final = 0.164259 0.164259 Final line search alpha, max atom move = 2.32237e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015081 | 0.015081 | 0.015081 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001653 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 -410.45559 -410.45559 112.28203 14.738555 193.263 128.84454 -410.45559 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 -410.45559 -410.45559 112.28203 14.738555 193.263 128.84454 -410.45559 0 142 -410.45559 -410.45559 112.28203 14.738555 193.263 128.84454 -410.45559 0 Loop time of 0.0143781 on 1 procs for 1 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455590681 -410.455590681 -410.455590681 Force two-norm initial, final = 0.232856 0.232856 Force max component initial, final = 0.165673 0.165673 Final line search alpha, max atom move = 2.30255e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012596 | 0.012596 | 0.012596 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.00131 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 -410.45548 -410.45548 115.42843 15.427189 194.76876 136.08935 -410.45548 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 -410.45548 -410.45548 115.42843 15.427189 194.76876 136.08935 -410.45548 0 143 -410.45548 -410.45548 115.42843 15.427189 194.76876 136.08935 -410.45548 0 Loop time of 0.0155282 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455483801 -410.455483801 -410.455483801 Force two-norm initial, final = 0.236647 0.236647 Force max component initial, final = 0.166963 0.166963 Final line search alpha, max atom move = 1.14237e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013592 | 0.013592 | 0.013592 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001431 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 -410.45538 -410.45538 118.44913 15.998443 196.16556 143.18338 -410.45538 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 -410.45538 -410.45538 118.44913 15.998443 196.16556 143.18338 -410.45538 0 144 -410.45538 -410.45538 118.44913 15.998443 196.16556 143.18338 -410.45538 0 Loop time of 0.015559 on 1 procs for 1 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455380945 -410.455380945 -410.455380945 Force two-norm initial, final = 0.240426 0.240426 Force max component initial, final = 0.168161 0.168161 Final line search alpha, max atom move = 1.13424e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013771 | 0.013771 | 0.013771 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.00131 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 -410.45528 -410.45528 121.5407 16.651287 197.63698 150.33384 -410.45528 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 -410.45528 -410.45528 121.5407 16.651287 197.63698 150.33384 -410.45528 0 145 -410.45528 -410.45528 121.5407 16.651287 197.63698 150.33384 -410.45528 0 Loop time of 0.0178308 on 1 procs for 1 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455282169 -410.455282169 -410.455282169 Force two-norm initial, final = 0.244382 0.244382 Force max component initial, final = 0.169422 0.169422 Final line search alpha, max atom move = 1.1258e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015517 | 0.015517 | 0.015517 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001748 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 -410.45519 -410.45519 124.74977 17.446979 199.20639 157.59595 -410.45519 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 -410.45519 -410.45519 124.74977 17.446979 199.20639 157.59595 -410.45519 0 146 -410.45519 -410.45519 124.74977 17.446979 199.20639 157.59595 -410.45519 0 Loop time of 0.016645 on 1 procs for 1 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455187459 -410.455187459 -410.455187459 Force two-norm initial, final = 0.248551 0.248551 Force max component initial, final = 0.170768 0.170768 Final line search alpha, max atom move = 1.11693e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014527 | 0.014527 | 0.014527 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001596 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -410.4551 -410.4551 128.00357 18.30666 200.77763 164.92642 -410.4551 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -410.4551 -410.4551 128.00357 18.30666 200.77763 164.92642 -410.4551 0 147 -410.4551 -410.4551 128.00357 18.30666 200.77763 164.92642 -410.4551 0 Loop time of 0.0186751 on 1 procs for 1 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455096779 -410.455096779 -410.455096779 Force two-norm initial, final = 0.252855 0.252855 Force max component initial, final = 0.172114 0.172114 Final line search alpha, max atom move = 1.10819e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016123 | 0.016123 | 0.016123 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001948 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 -410.45501 -410.45501 131.19398 19.146703 202.20893 172.2263 -410.45501 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 -410.45501 -410.45501 131.19398 19.146703 202.20893 172.2263 -410.45501 0 148 -410.45501 -410.45501 131.19398 19.146703 202.20893 172.2263 -410.45501 0 Loop time of 0.0148499 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.455010191 -410.455010191 -410.455010191 Force two-norm initial, final = 0.257163 0.257163 Force max component initial, final = 0.173341 0.173341 Final line search alpha, max atom move = 1.10034e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012362 | 0.012362 | 0.012362 | 0.0 | 83.25 Neigh | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 4.85 Comm | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001272 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 -410.45493 -410.45493 134.23955 19.886581 203.44978 179.38229 -410.45493 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 -410.45493 -410.45493 134.23955 19.886581 203.44978 179.38229 -410.45493 0 149 -410.45493 -410.45493 134.23955 19.886581 203.44978 179.38229 -410.45493 0 Loop time of 0.0204902 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4549277 -410.4549277 -410.4549277 Force two-norm initial, final = 0.261385 0.261385 Force max component initial, final = 0.174405 0.174405 Final line search alpha, max atom move = 1.09363e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017047 | 0.017047 | 0.017047 | 0.0 | 83.20 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 3.54 Comm | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.002022 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 -410.45485 -410.45485 137.09123 20.439854 204.55584 186.27801 -410.45485 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 -410.45485 -410.45485 137.09123 20.439854 204.55584 186.27801 -410.45485 0 150 -410.45485 -410.45485 137.09123 20.439854 204.55584 186.27801 -410.45485 0 Loop time of 0.0214138 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454849191 -410.454849191 -410.454849191 Force two-norm initial, final = 0.265483 0.265483 Force max component initial, final = 0.175353 0.175353 Final line search alpha, max atom move = 1.08772e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017469 | 0.017469 | 0.017469 | 0.0 | 81.58 Neigh | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 5.25 Comm | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.002092 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 -410.45477 -410.45477 139.8913 20.965961 205.66985 193.03808 -410.45477 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 -410.45477 -410.45477 139.8913 20.965961 205.66985 193.03808 -410.45477 0 151 -410.45477 -410.45477 139.8913 20.965961 205.66985 193.03808 -410.45477 0 Loop time of 0.0184431 on 1 procs for 1 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454774608 -410.454774608 -410.454774608 Force two-norm initial, final = 0.269592 0.269592 Force max component initial, final = 0.176308 0.176308 Final line search alpha, max atom move = 1.08183e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015078 | 0.015078 | 0.015078 | 0.0 | 81.75 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 5.95 Comm | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001652 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 -410.4547 -410.4547 142.85725 21.732706 206.93798 199.90107 -410.4547 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 -410.4547 -410.4547 142.85725 21.732706 206.93798 199.90107 -410.4547 0 152 -410.4547 -410.4547 142.85725 21.732706 206.93798 199.90107 -410.4547 0 Loop time of 0.018765 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454704068 -410.454704068 -410.454704068 Force two-norm initial, final = 0.273913 0.273913 Force max component initial, final = 0.177395 0.177395 Final line search alpha, max atom move = 1.0752e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015349 | 0.015349 | 0.015349 | 0.0 | 81.80 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 5.98 Comm | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001656 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -410.45464 -410.45464 145.9608 22.707603 208.36169 206.8131 -410.45464 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -410.45464 -410.45464 145.9608 22.707603 208.36169 206.8131 -410.45464 0 153 -410.45464 -410.45464 145.9608 22.707603 208.36169 206.8131 -410.45464 0 Loop time of 0.019345 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454637705 -410.454637705 -410.454637705 Force two-norm initial, final = 0.278418 0.278418 Force max component initial, final = 0.178616 0.178616 Final line search alpha, max atom move = 1.06785e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016116 | 0.016116 | 0.016116 | 0.0 | 83.31 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.74 Comm | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001868 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -410.45458 -410.45458 148.96898 23.623921 209.77167 213.51133 -410.45458 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -410.45458 -410.45458 148.96898 23.623921 209.77167 213.51133 -410.45458 0 154 -410.45458 -410.45458 148.96898 23.623921 209.77167 213.51133 -410.45458 0 Loop time of 0.0158329 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454575546 -410.454575546 -410.454575546 Force two-norm initial, final = 0.282862 0.282862 Force max component initial, final = 0.18303 0.18303 Final line search alpha, max atom move = 1.04209e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013196 | 0.013196 | 0.013196 | 0.0 | 83.34 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 4.66 Comm | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001378 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 -410.45452 -410.45452 151.74109 24.344948 210.96487 219.91347 -410.45452 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 -410.45452 -410.45452 151.74109 24.344948 210.96487 219.91347 -410.45452 0 155 -410.45452 -410.45452 151.74109 24.344948 210.96487 219.91347 -410.45452 0 Loop time of 0.0164599 on 1 procs for 1 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454517535 -410.454517535 -410.454517535 Force two-norm initial, final = 0.287079 0.287079 Force max component initial, final = 0.188518 0.188518 Final line search alpha, max atom move = 1.01176e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013719 | 0.013719 | 0.013719 | 0.0 | 83.35 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 4.36 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001473 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 -410.45446 -410.45446 154.30827 24.94701 211.87143 226.10636 -410.45446 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 -410.45446 -410.45446 154.30827 24.94701 211.87143 226.10636 -410.45446 0 156 -410.45446 -410.45446 154.30827 24.94701 211.87143 226.10636 -410.45446 0 Loop time of 0.016423 on 1 procs for 1 steps with 116 atoms 121.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454463624 -410.454463624 -410.454463624 Force two-norm initial, final = 0.291073 0.291073 Force max component initial, final = 0.193827 0.193827 Final line search alpha, max atom move = 9.84046e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013533 | 0.013533 | 0.013533 | 0.0 | 82.40 Neigh | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 5.67 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001365 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 -410.45441 -410.45441 156.79178 25.523513 212.63457 232.21726 -410.45441 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 -410.45441 -410.45441 156.79178 25.523513 212.63457 232.21726 -410.45441 0 157 -410.45441 -410.45441 156.79178 25.523513 212.63457 232.21726 -410.45441 0 Loop time of 0.0176668 on 1 procs for 1 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454413841 -410.454413841 -410.454413841 Force two-norm initial, final = 0.294993 0.294993 Force max component initial, final = 0.199066 0.199066 Final line search alpha, max atom move = 9.5815e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014713 | 0.014713 | 0.014713 | 0.0 | 83.28 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 4.13 Comm | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.13 Other | | 0.001635 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 -410.45437 -410.45437 159.26678 26.080831 213.45085 238.26867 -410.45437 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 -410.45437 -410.45437 159.26678 26.080831 213.45085 238.26867 -410.45437 0 158 -410.45437 -410.45437 159.26678 26.080831 213.45085 238.26867 -410.45437 0 Loop time of 0.017452 on 1 procs for 1 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454368228 -410.454368228 -410.454368228 Force two-norm initial, final = 0.298954 0.298954 Force max component initial, final = 0.204253 0.204253 Final line search alpha, max atom move = 9.33815e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01462 | 0.01462 | 0.01462 | 0.0 | 83.77 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 4.12 Comm | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001536 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 -410.45433 -410.45433 161.84389 26.720079 214.45821 244.35337 -410.45433 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 -410.45433 -410.45433 161.84389 26.720079 214.45821 244.35337 -410.45433 0 159 -410.45433 -410.45433 161.84389 26.720079 214.45821 244.35337 -410.45433 0 Loop time of 0.0151389 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454326775 -410.454326775 -410.454326775 Force two-norm initial, final = 0.30308 0.30308 Force max component initial, final = 0.209469 0.209469 Final line search alpha, max atom move = 9.10562e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012646 | 0.012646 | 0.012646 | 0.0 | 83.53 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.72 Comm | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001263 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 -410.45429 -410.45429 164.55551 27.537057 215.5904 250.53906 -410.45429 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 -410.45429 -410.45429 164.55551 27.537057 215.5904 250.53906 -410.45429 0 160 -410.45429 -410.45429 164.55551 27.537057 215.5904 250.53906 -410.45429 0 Loop time of 0.0155618 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454289479 -410.454289479 -410.454289479 Force two-norm initial, final = 0.307377 0.307377 Force max component initial, final = 0.214772 0.214772 Final line search alpha, max atom move = 8.88081e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012721 | 0.012721 | 0.012721 | 0.0 | 81.74 Neigh | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 6.28 Comm | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001342 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 -410.45426 -410.45426 167.31514 28.480571 216.70505 256.75979 -410.45426 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 -410.45426 -410.45426 167.31514 28.480571 216.70505 256.75979 -410.45426 0 162 -410.45426 -410.45426 138.95641 7.5093345 186.14751 223.2124 -410.45426 0 Loop time of 0.022037 on 1 procs for 2 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45425639 -410.454256674 -410.454256674 Force two-norm initial, final = 0.311729 0.275185 Force max component initial, final = 0.220105 0.191348 Final line search alpha, max atom move = 9.96794e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017673 | 0.017673 | 0.017673 | 0.0 | 80.20 Neigh | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 7.22 Comm | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.002024 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 162 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -410.45423 -410.45423 141.5636 8.3520138 187.11872 229.22008 -410.45423 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -410.45423 -410.45423 141.5636 8.3520138 187.11872 229.22008 -410.45423 0 163 -410.45423 -410.45423 141.5636 8.3520138 187.11872 229.22008 -410.45423 0 Loop time of 0.0174351 on 1 procs for 1 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454227915 -410.454227915 -410.454227915 Force two-norm initial, final = 0.279266 0.279266 Force max component initial, final = 0.196501 0.196501 Final line search alpha, max atom move = 9.70658e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014517 | 0.014517 | 0.014517 | 0.0 | 83.26 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 4.27 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001603 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -410.4542 -410.4542 143.91337 8.9708623 187.88888 234.88038 -410.4542 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -410.4542 -410.4542 143.91337 8.9708623 187.88888 234.88038 -410.4542 0 164 -410.4542 -410.4542 143.91337 8.9708623 187.88888 234.88038 -410.4542 0 Loop time of 0.0176589 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454203416 -410.454203416 -410.454203416 Force two-norm initial, final = 0.283084 0.283084 Force max component initial, final = 0.201353 0.201353 Final line search alpha, max atom move = 9.47267e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0144 | 0.0144 | 0.0144 | 0.0 | 81.54 Neigh | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 6.36 Comm | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001547 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -410.45418 -410.45418 146.1574 9.5610137 188.51092 240.40025 -410.45418 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -410.45418 -410.45418 146.1574 9.5610137 188.51092 240.40025 -410.45418 0 165 -410.45418 -410.45418 146.1574 9.5610137 188.51092 240.40025 -410.45418 0 Loop time of 0.0158532 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454183114 -410.454183114 -410.454183114 Force two-norm initial, final = 0.286781 0.286781 Force max component initial, final = 0.206085 0.206085 Final line search alpha, max atom move = 9.25516e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013284 | 0.013284 | 0.013284 | 0.0 | 83.80 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 4.65 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001312 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -410.45417 -410.45417 148.44836 10.284946 189.11786 245.94228 -410.45417 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -410.45417 -410.45417 148.44836 10.284946 189.11786 245.94228 -410.45417 0 166 -410.45417 -410.45417 148.44836 10.284946 189.11786 245.94228 -410.45417 0 Loop time of 0.0167711 on 1 procs for 1 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454166919 -410.454166919 -410.454166919 Force two-norm initial, final = 0.290519 0.290519 Force max component initial, final = 0.210836 0.210836 Final line search alpha, max atom move = 9.04661e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014001 | 0.014001 | 0.014001 | 0.0 | 83.48 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 4.28 Comm | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001482 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -410.45415 -410.45415 150.7127 10.98461 189.82619 251.32729 -410.45415 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -410.45415 -410.45415 150.7127 10.98461 189.82619 251.32729 -410.45415 0 167 -410.45415 -410.45415 150.7127 10.98461 189.82619 251.32729 -410.45415 0 Loop time of 0.015363 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454154863 -410.454154863 -410.454154863 Force two-norm initial, final = 0.294242 0.294242 Force max component initial, final = 0.215452 0.215452 Final line search alpha, max atom move = 8.85277e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012825 | 0.012825 | 0.012825 | 0.0 | 83.48 Neigh | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 4.96 Comm | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.06 Other | | 0.001278 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -410.45415 -410.45415 152.88279 11.573413 190.58841 256.48656 -410.45415 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -410.45415 -410.45415 152.88279 11.573413 190.58841 256.48656 -410.45415 0 168 -410.45415 -410.45415 152.88279 11.573413 190.58841 256.48656 -410.45415 0 Loop time of 0.0160749 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45414706 -410.45414706 -410.45414706 Force two-norm initial, final = 0.29788 0.29788 Force max component initial, final = 0.219875 0.219875 Final line search alpha, max atom move = 8.6747e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01348 | 0.01348 | 0.01348 | 0.0 | 83.86 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 4.56 Comm | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001325 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -410.45414 -410.45414 155.06275 12.246397 191.2989 261.64295 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -410.45414 -410.45414 155.06275 12.246397 191.2989 261.64295 -410.45414 0 169 -410.45414 -410.45414 155.06275 12.246397 191.2989 261.64295 -410.45414 0 Loop time of 0.015681 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454143529 -410.454143529 -410.454143529 Force two-norm initial, final = 0.301517 0.301517 Force max component initial, final = 0.224295 0.224295 Final line search alpha, max atom move = 8.50374e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01308 | 0.01308 | 0.01308 | 0.0 | 83.42 Neigh | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 4.74 Comm | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001324 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 -410.45414 -410.45414 157.22667 12.989303 191.88652 266.80419 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 -410.45414 -410.45414 157.22667 12.989303 191.88652 266.80419 -410.45414 0 170 -410.45414 -410.45414 157.22667 12.989303 191.88652 266.80419 -410.45414 0 Loop time of 0.018585 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454144189 -410.454144189 -410.454144189 Force two-norm initial, final = 0.305127 0.305127 Force max component initial, final = 0.22872 0.22872 Final line search alpha, max atom move = 8.33924e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01484 | 0.01484 | 0.01484 | 0.0 | 79.85 Neigh | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 8.15 Comm | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001595 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 170 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 -410.45414 -410.45414 156.1531 12.62132 191.60487 264.23311 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 -410.45414 -410.45414 156.1531 12.62132 191.60487 264.23311 -410.45414 0 171 -410.45414 -410.45414 156.1531 12.62132 191.60487 264.23311 -410.45414 0 Loop time of 0.021066 on 1 procs for 1 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45414334 -410.45414334 -410.45414334 Force two-norm initial, final = 0.30333 0.30333 Force max component initial, final = 0.226516 0.226516 Final line search alpha, max atom move = 8.42038e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017155 | 0.017155 | 0.017155 | 0.0 | 81.44 Neigh | 0.001137 | 0.001137 | 0.001137 | 0.0 | 5.40 Comm | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.002048 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -410.45414 -410.45414 155.06275 12.246397 191.2989 261.64295 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -410.45414 -410.45414 155.06275 12.246397 191.2989 261.64295 -410.45414 0 172 -410.45414 -410.45414 155.06275 12.246397 191.2989 261.64295 -410.45414 0 Loop time of 0.0155489 on 1 procs for 1 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454143529 -410.454143529 -410.454143529 Force two-norm initial, final = 0.301517 0.301517 Force max component initial, final = 0.224295 0.224295 Final line search alpha, max atom move = 8.50374e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012965 | 0.012965 | 0.012965 | 0.0 | 83.38 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 5.02 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.15 Other | | 0.0013 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -410.45414 -410.45414 155.609 12.432298 191.45662 262.93807 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -410.45414 -410.45414 155.609 12.432298 191.45662 262.93807 -410.45414 0 173 -410.45414 -410.45414 155.609 12.432298 191.45662 262.93807 -410.45414 0 Loop time of 0.0202751 on 1 procs for 1 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454143304 -410.454143304 -410.454143304 Force two-norm initial, final = 0.302425 0.302425 Force max component initial, final = 0.225406 0.225406 Final line search alpha, max atom move = 8.46185e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01698 | 0.01698 | 0.01698 | 0.0 | 83.75 Neigh | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 3.60 Comm | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.001905 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -410.45414 -410.45414 156.1531 12.62132 191.60487 264.23311 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -410.45414 -410.45414 156.1531 12.62132 191.60487 264.23311 -410.45414 0 174 -410.45414 -410.45414 156.1531 12.62132 191.60487 264.23311 -410.45414 0 Loop time of 0.0172632 on 1 procs for 1 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.45414334 -410.45414334 -410.45414334 Force two-norm initial, final = 0.30333 0.30333 Force max component initial, final = 0.226516 0.226516 Final line search alpha, max atom move = 8.42038e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014457 | 0.014457 | 0.014457 | 0.0 | 83.75 Neigh | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 4.32 Comm | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001474 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -410.45414 -410.45414 155.88173 12.527324 191.53138 263.58648 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -410.45414 -410.45414 155.88173 12.527324 191.53138 263.58648 -410.45414 0 175 -410.45414 -410.45414 155.88173 12.527324 191.53138 263.58648 -410.45414 0 Loop time of 0.02156 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454143289 -410.454143289 -410.454143289 Force two-norm initial, final = 0.302878 0.302878 Force max component initial, final = 0.225961 0.225961 Final line search alpha, max atom move = 8.44104e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017659 | 0.017659 | 0.017659 | 0.0 | 81.91 Neigh | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 5.27 Comm | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.002046 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -410.45414 -410.45414 155.609 12.432298 191.45662 262.93807 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -410.45414 -410.45414 155.609 12.432298 191.45662 262.93807 -410.45414 0 176 -410.45414 -410.45414 155.609 12.432298 191.45662 262.93807 -410.45414 0 Loop time of 0.0177472 on 1 procs for 1 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454143304 -410.454143304 -410.454143304 Force two-norm initial, final = 0.302425 0.302425 Force max component initial, final = 0.225406 0.225406 Final line search alpha, max atom move = 8.46185e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014428 | 0.014428 | 0.014428 | 0.0 | 81.30 Neigh | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 6.52 Comm | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001556 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -410.45414 -410.45414 155.74538 12.479609 191.49434 263.2622 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -410.45414 -410.45414 155.74538 12.479609 191.49434 263.2622 -410.45414 0 177 -410.45414 -410.45414 155.74538 12.479609 191.49434 263.2622 -410.45414 0 Loop time of 0.020757 on 1 procs for 1 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454143289 -410.454143289 -410.454143289 Force two-norm initial, final = 0.302652 0.302652 Force max component initial, final = 0.225683 0.225683 Final line search alpha, max atom move = 8.45144e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016893 | 0.016893 | 0.016893 | 0.0 | 81.39 Neigh | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 5.37 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.002059 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -410.45414 -410.45414 155.88173 12.527324 191.53138 263.58648 -410.45414 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 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 : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -410.45414 -410.45414 155.88173 12.527324 191.53138 263.58648 -410.45414 0 178 -410.45414 -410.45414 155.88173 12.527324 191.53138 263.58648 -410.45414 0 Loop time of 0.0217042 on 1 procs for 1 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.454143289 -410.454143289 -410.454143289 Force two-norm initial, final = 0.302878 0.302878 Force max component initial, final = 0.225961 0.225961 Final line search alpha, max atom move = 8.44104e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017925 | 0.017925 | 0.017925 | 0.0 | 82.59 Neigh | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 4.63 Comm | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.00205 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19458 ave 19458 max 19458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19458 Ave neighs/atom = 167.741 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 Created orthogonal box = (0 0 0) to (4.4274 2.55616 121.052) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9032 5.11232 6.26129 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53082 -409.53082 4545.9196 167.82469 167.82469 13302.109 -409.53082 0 44 -410.19595 -410.19595 832.67962 828.29404 828.29404 841.4508 -410.19595 0 Loop time of 0.0836952 on 1 procs for 44 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 = -409.53082079 -410.195954097 -410.195954097 Force two-norm initial, final = 12.5888 1.24714 Force max component initial, final = 11.3741 0.718281 Final line search alpha, max atom move = 5.89408e-09 4.23361e-09 Iterations, force evaluations = 44 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04992 | 0.04992 | 0.04992 | 0.0 | 59.64 Neigh | 0.023603 | 0.023603 | 0.023603 | 0.0 | 28.20 Comm | 0.0037167 | 0.0037167 | 0.0037167 | 0.0 | 4.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006456 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19630 ave 19630 max 19630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19630 Ave neighs/atom = 169.224 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 -410.38612 -410.38612 -441.05331 799.43655 655.31527 -2777.9117 -410.38612 0 90 -410.61284 -410.61284 287.87696 222.00538 254.43681 387.1887 -410.61284 0 Loop time of 0.0752921 on 1 procs for 46 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386124757 -410.612844161 -410.612844161 Force two-norm initial, final = 2.96699 0.490438 Force max component initial, final = 2.37987 0.332125 Final line search alpha, max atom move = 3.45307e-08 1.14685e-08 Iterations, force evaluations = 46 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050454 | 0.050454 | 0.050454 | 0.0 | 67.01 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 21.52 Comm | 0.0029933 | 0.0029933 | 0.0029933 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005645 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -410.559 -410.559 1710.4887 510.13914 551.03007 4070.297 -410.559 0 100 -410.57798 -410.57798 1053.8041 480.96291 848.61724 1831.832 -410.57798 0 143 -410.58443 -410.58443 91.27994 70.862142 85.065684 117.91199 -410.58443 0 Loop time of 0.104967 on 1 procs for 53 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.559000395 -410.584426702 -410.584426702 Force two-norm initial, final = 3.56713 0.180867 Force max component initial, final = 3.4816 0.100793 Final line search alpha, max atom move = 2.64727e-07 2.66827e-08 Iterations, force evaluations = 53 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066671 | 0.066671 | 0.066671 | 0.0 | 63.52 Neigh | 0.026162 | 0.026162 | 0.026162 | 0.0 | 24.92 Comm | 0.0042589 | 0.0042589 | 0.0042589 | 0.0 | 4.06 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.09 Other | | 0.007766 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 55 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 -410.37802 -410.37802 2260.2452 143.81196 2804.2758 3832.6477 -410.37802 0 200 -410.44236 -410.44236 14.222716 -177.22149 366.44668 -146.55705 -410.44236 0 207 -410.4433 -410.4433 74.690882 71.130532 86.857561 66.084554 -410.4433 0 Loop time of 0.097095 on 1 procs for 64 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.378024571 -410.443296814 -410.443296814 Force two-norm initial, final = 4.19204 0.133808 Force max component initial, final = 3.28202 0.0744558 Final line search alpha, max atom move = 3.6522e-07 2.71927e-08 Iterations, force evaluations = 64 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065522 | 0.065522 | 0.065522 | 0.0 | 67.48 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 21.04 Comm | 0.0038025 | 0.0038025 | 0.0038025 | 0.0 | 3.92 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.09 Other | | 0.007232 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19394 ave 19394 max 19394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19394 Ave neighs/atom = 167.19 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -410.44316 -410.44316 76.153887 71.238311 88.016185 69.207164 -410.44316 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19394 ave 19394 max 19394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19394 Ave neighs/atom = 167.19 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -410.44316 -410.44316 76.153887 71.238311 88.016185 69.207164 -410.44316 0 208 -410.44316 -410.44316 76.153887 71.238311 88.016185 69.207164 -410.44316 0 Loop time of 0.017349 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443160017 -410.443160017 -410.443160017 Force two-norm initial, final = 0.1354 0.1354 Force max component initial, final = 0.0754944 0.0754944 Final line search alpha, max atom move = 5.05295e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015198 | 0.015198 | 0.015198 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001616 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19394 ave 19394 max 19394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19394 Ave neighs/atom = 167.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -410.44309 -410.44309 77.06329 71.363438 88.304381 71.522051 -410.44309 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -410.44309 -410.44309 77.06329 71.363438 88.304381 71.522051 -410.44309 0 209 -410.44309 -410.44309 77.06329 71.363438 88.304381 71.522051 -410.44309 0 Loop time of 0.0212381 on 1 procs for 1 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443088548 -410.443088548 -410.443088548 Force two-norm initial, final = 0.136326 0.136326 Force max component initial, final = 0.0757416 0.0757416 Final line search alpha, max atom move = 5.03646e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018385 | 0.018385 | 0.018385 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.002167 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -410.44308 -410.44308 77.403687 71.291108 88.202425 72.717527 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -410.44308 -410.44308 77.403687 71.291108 88.202425 72.717527 -410.44308 0 210 -410.44308 -410.44308 77.403687 71.291108 88.202425 72.717527 -410.44308 0 Loop time of 0.0187311 on 1 procs for 1 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44308232 -410.44308232 -410.44308232 Force two-norm initial, final = 0.136643 0.136643 Force max component initial, final = 0.0756541 0.0756541 Final line search alpha, max atom move = 5.04229e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015214 | 0.015214 | 0.015214 | 0.0 | 81.22 Neigh | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 6.05 Comm | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.00176 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -410.44314 -410.44314 76.95758 71.257354 87.116033 72.499355 -410.44314 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -410.44314 -410.44314 76.95758 71.257354 87.116033 72.499355 -410.44314 0 211 -410.44314 -410.44314 76.95758 71.257354 87.116033 72.499355 -410.44314 0 Loop time of 0.0163741 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443141401 -410.443141401 -410.443141401 Force two-norm initial, final = 0.136022 0.136022 Force max component initial, final = 0.0747223 0.0747223 Final line search alpha, max atom move = 5.10517e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013625 | 0.013625 | 0.013625 | 0.0 | 83.21 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.54 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.00147 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 -410.4431 -410.4431 77.295164 71.370892 87.624869 72.88973 -410.4431 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 -410.4431 -410.4431 77.295164 71.370892 87.624869 72.88973 -410.4431 0 212 -410.4431 -410.4431 77.295164 71.370892 87.624869 72.88973 -410.4431 0 Loop time of 0.0148139 on 1 procs for 1 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443103773 -410.443103773 -410.443103773 Force two-norm initial, final = 0.136452 0.136452 Force max component initial, final = 0.0751587 0.0751587 Final line search alpha, max atom move = 5.07552e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012453 | 0.012453 | 0.012453 | 0.0 | 84.06 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 4.91 Comm | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001164 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 -410.44308 -410.44308 77.403687 71.291108 88.202425 72.717527 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 -410.44308 -410.44308 77.403687 71.291108 88.202425 72.717527 -410.44308 0 213 -410.44308 -410.44308 77.403687 71.291108 88.202425 72.717527 -410.44308 0 Loop time of 0.0173519 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44308232 -410.44308232 -410.44308232 Force two-norm initial, final = 0.136643 0.136643 Force max component initial, final = 0.0756541 0.0756541 Final line search alpha, max atom move = 5.04229e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014537 | 0.014537 | 0.014537 | 0.0 | 83.78 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 4.29 Comm | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001477 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 0 214 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 0 Loop time of 0.014641 on 1 procs for 1 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077284 -410.443077284 -410.443077284 Force two-norm initial, final = 0.136534 0.136534 Force max component initial, final = 0.0757313 0.0757313 Final line search alpha, max atom move = 5.03715e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01295 | 0.01295 | 0.01295 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.10 Other | | 0.001256 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -410.44309 -410.44309 77.06329 71.363438 88.304381 71.522051 -410.44309 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -410.44309 -410.44309 77.06329 71.363438 88.304381 71.522051 -410.44309 0 215 -410.44309 -410.44309 77.06329 71.363438 88.304381 71.522051 -410.44309 0 Loop time of 0.0137839 on 1 procs for 1 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443088548 -410.443088548 -410.443088548 Force two-norm initial, final = 0.136326 0.136326 Force max component initial, final = 0.0757416 0.0757416 Final line search alpha, max atom move = 5.03646e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012198 | 0.012198 | 0.012198 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.08 Other | | 0.00116 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 -410.44308 -410.44308 77.210013 71.361651 88.309684 71.958703 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 -410.44308 -410.44308 77.210013 71.361651 88.309684 71.958703 -410.44308 0 216 -410.44308 -410.44308 77.210013 71.361651 88.309684 71.958703 -410.44308 0 Loop time of 0.016922 on 1 procs for 1 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443080877 -410.443080877 -410.443080877 Force two-norm initial, final = 0.136472 0.136472 Force max component initial, final = 0.0757461 0.0757461 Final line search alpha, max atom move = 5.03616e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014799 | 0.014799 | 0.014799 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001579 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 0 217 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 0 Loop time of 0.018652 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077284 -410.443077284 -410.443077284 Force two-norm initial, final = 0.136534 0.136534 Force max component initial, final = 0.0757313 0.0757313 Final line search alpha, max atom move = 5.03715e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016236 | 0.016236 | 0.016236 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001839 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 -410.44308 -410.44308 77.312323 71.206494 88.273909 72.456568 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 -410.44308 -410.44308 77.312323 71.206494 88.273909 72.456568 -410.44308 0 218 -410.44308 -410.44308 77.312323 71.206494 88.273909 72.456568 -410.44308 0 Loop time of 0.017782 on 1 procs for 1 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077761 -410.443077761 -410.443077761 Force two-norm initial, final = 0.136558 0.136558 Force max component initial, final = 0.0757155 0.0757155 Final line search alpha, max atom move = 5.0382e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015525 | 0.015525 | 0.015525 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001711 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 0 219 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 0 Loop time of 0.016628 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077014 -410.443077014 -410.443077014 Force two-norm initial, final = 0.136545 0.136545 Force max component initial, final = 0.0757262 0.0757262 Final line search alpha, max atom move = 5.03749e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014563 | 0.014563 | 0.014563 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001515 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 0 220 -410.44308 -410.44308 77.279214 71.285586 88.292334 72.259723 -410.44308 0 Loop time of 0.0180268 on 1 procs for 1 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077284 -410.443077284 -410.443077284 Force two-norm initial, final = 0.136534 0.136534 Force max component initial, final = 0.0757313 0.0757313 Final line search alpha, max atom move = 5.03715e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015729 | 0.015729 | 0.015729 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001738 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -410.44308 -410.44308 77.285996 71.257505 88.289357 72.311126 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -410.44308 -410.44308 77.285996 71.257505 88.289357 72.311126 -410.44308 0 221 -410.44308 -410.44308 77.285996 71.257505 88.289357 72.311126 -410.44308 0 Loop time of 0.01723 on 1 procs for 1 steps with 116 atoms 116.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077022 -410.443077022 -410.443077022 Force two-norm initial, final = 0.136538 0.136538 Force max component initial, final = 0.0757287 0.0757287 Final line search alpha, max atom move = 5.03732e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015018 | 0.015018 | 0.015018 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001685 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 0 222 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 0 Loop time of 0.013828 on 1 procs for 1 steps with 116 atoms 115.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077014 -410.443077014 -410.443077014 Force two-norm initial, final = 0.136545 0.136545 Force max component initial, final = 0.0757262 0.0757262 Final line search alpha, max atom move = 5.03749e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012235 | 0.012235 | 0.012235 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.11 Other | | 0.001176 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 -410.44308 -410.44308 77.302433 71.217358 88.280764 72.409177 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 -410.44308 -410.44308 77.302433 71.217358 88.280764 72.409177 -410.44308 0 223 -410.44308 -410.44308 77.302433 71.217358 88.280764 72.409177 -410.44308 0 Loop time of 0.0137861 on 1 procs for 1 steps with 116 atoms 116.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.44307726 -410.44307726 -410.44307726 Force two-norm initial, final = 0.13655 0.13655 Force max component initial, final = 0.0757213 0.0757213 Final line search alpha, max atom move = 5.03781e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01222 | 0.01222 | 0.01222 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.08 Other | | 0.001152 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -410.44308 -410.44308 77.299297 71.226814 88.283937 72.387138 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -410.44308 -410.44308 77.299297 71.226814 88.283937 72.387138 -410.44308 0 224 -410.44308 -410.44308 77.299297 71.226814 88.283937 72.387138 -410.44308 0 Loop time of 0.013833 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077105 -410.443077105 -410.443077105 Force two-norm initial, final = 0.136548 0.136548 Force max component initial, final = 0.0757241 0.0757241 Final line search alpha, max atom move = 5.03763e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012223 | 0.012223 | 0.012223 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.10 Other | | 0.001158 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 0 225 -410.44308 -410.44308 77.295144 71.235897 88.286418 72.363117 -410.44308 0 Loop time of 0.015209 on 1 procs for 1 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077014 -410.443077014 -410.443077014 Force two-norm initial, final = 0.136545 0.136545 Force max component initial, final = 0.0757262 0.0757262 Final line search alpha, max atom move = 5.03749e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013388 | 0.013388 | 0.013388 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.00136 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 0 226 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 0 Loop time of 0.0139101 on 1 procs for 1 steps with 116 atoms 115.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443076986 -410.443076986 -410.443076986 Force two-norm initial, final = 0.136541 0.136541 Force max component initial, final = 0.0757277 0.0757277 Final line search alpha, max atom move = 5.03738e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012286 | 0.012286 | 0.012286 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001192 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226 -410.44308 -410.44308 77.285996 71.257505 88.289357 72.311126 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226 -410.44308 -410.44308 77.285996 71.257505 88.289357 72.311126 -410.44308 0 227 -410.44308 -410.44308 77.285996 71.257505 88.289357 72.311126 -410.44308 0 Loop time of 0.016897 on 1 procs for 1 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443077022 -410.443077022 -410.443077022 Force two-norm initial, final = 0.136538 0.136538 Force max component initial, final = 0.0757287 0.0757287 Final line search alpha, max atom move = 5.03732e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01478 | 0.01478 | 0.01478 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001583 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227 -410.44308 -410.44308 77.288255 71.251661 88.288875 72.324229 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227 -410.44308 -410.44308 77.288255 71.251661 88.288875 72.324229 -410.44308 0 228 -410.44308 -410.44308 77.288255 71.251661 88.288875 72.324229 -410.44308 0 Loop time of 0.0191751 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443076996 -410.443076996 -410.443076996 Force two-norm initial, final = 0.13654 0.13654 Force max component initial, final = 0.0757283 0.0757283 Final line search alpha, max atom move = 5.03735e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016704 | 0.016704 | 0.016704 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.13 Other | | 0.001852 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 0 229 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 0 Loop time of 0.0150728 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443076986 -410.443076986 -410.443076986 Force two-norm initial, final = 0.136541 0.136541 Force max component initial, final = 0.0757277 0.0757277 Final line search alpha, max atom move = 5.03738e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013256 | 0.013256 | 0.013256 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001349 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229 -410.44308 -410.44308 77.292829 71.240857 88.287406 72.350224 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229 -410.44308 -410.44308 77.292829 71.240857 88.287406 72.350224 -410.44308 0 230 -410.44308 -410.44308 77.292829 71.240857 88.287406 72.350224 -410.44308 0 Loop time of 0.0181928 on 1 procs for 1 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443076992 -410.443076992 -410.443076992 Force two-norm initial, final = 0.136543 0.136543 Force max component initial, final = 0.075727 0.075727 Final line search alpha, max atom move = 5.03743e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015929 | 0.015929 | 0.015929 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001699 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 -410.44308 -410.44308 77.291678 71.243447 88.287836 72.343752 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 -410.44308 -410.44308 77.291678 71.243447 88.287836 72.343752 -410.44308 0 231 -410.44308 -410.44308 77.291678 71.243447 88.287836 72.343752 -410.44308 0 Loop time of 0.0170181 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443076987 -410.443076987 -410.443076987 Force two-norm initial, final = 0.136542 0.136542 Force max component initial, final = 0.0757274 0.0757274 Final line search alpha, max atom move = 5.03741e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014873 | 0.014873 | 0.014873 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.001616 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 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 : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 0 232 -410.44308 -410.44308 77.290533 71.246111 88.288225 72.337261 -410.44308 0 Loop time of 0.0138931 on 1 procs for 1 steps with 116 atoms 115.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.443076986 -410.443076986 -410.443076986 Force two-norm initial, final = 0.136541 0.136541 Force max component initial, final = 0.0757277 0.0757277 Final line search alpha, max atom move = 5.03738e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012283 | 0.012283 | 0.012283 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.13 Other | | 0.001179 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00 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 ***********************************************************