LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 Created orthogonal box = (0 0 0) to (8.13994 4.6996 222.558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.8533 9.39919 11.5116 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 2 2 55 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) = 4.318 | 4.318 | 4.318 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 1 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 Loop time of 0.00376105 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 = 3.69689235649 3.69689235649 3.69689235649 Force two-norm initial, final = 50.5823 50.5823 Force max component initial, final = 30.0649 30.0649 Final line search alpha, max atom move = 2.47816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024314 | 0.0024314 | 0.0024314 | 0.0 | 64.65 Neigh | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 11.12 Comm | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006926 | | | 18.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4398 Ave neighs/atom = 37.9138 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 2 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00266004 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 67.40 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.91 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004194 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4404 Ave neighs/atom = 37.9655 Neighbor list builds = 3 Dangerous builds = 2 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 3 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00306201 on 1 procs for 1 steps with 116 atoms 130.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 68.50 Neigh | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 8.81 Comm | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.26 Other | | 0.0005078 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4404 Ave neighs/atom = 37.9655 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 : 3 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3 3.6011821 3.6011821 5415.9643 5389.3078 5434.9746 5423.6104 3.6011821 0 4 3.6011821 3.6011821 5415.9643 5389.3078 5434.9746 5423.6104 3.6011821 0 Loop time of 0.00441504 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 = 3.6011821001 3.6011821001 3.6011821001 Force two-norm initial, final = 49.8487 49.8487 Force max component initial, final = 28.881 28.881 Final line search alpha, max atom move = 2.57975e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002975 | 0.002975 | 0.002975 | 0.0 | 67.38 Neigh | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 9.65 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.46 Other | | 0.0007474 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 4 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4 3.6273297 3.6273297 5426.9233 5377.92 5451.6595 5451.1906 3.6273297 0 5 3.6273297 3.6273297 5426.9233 5377.92 5451.6595 5451.1906 3.6273297 0 Loop time of 0.00435996 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 = 3.62732973419 3.62732973419 3.62732973419 Force two-norm initial, final = 49.9503 49.9503 Force max component initial, final = 28.9696 28.9696 Final line search alpha, max atom move = 2.57186e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002912 | 0.002912 | 0.002912 | 0.0 | 66.79 Neigh | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 10.02 Comm | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.39 Other | | 0.0007503 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 5 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5 3.6531948 3.6531948 5440.5771 5375.6479 5462.8535 5483.2299 3.6531948 0 6 3.6531948 3.6531948 5440.5771 5375.6479 5462.8535 5483.2299 3.6531948 0 Loop time of 0.00442815 on 1 procs for 1 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 = 3.65319483551 3.65319483551 3.65319483551 Force two-norm initial, final = 50.0768 50.0768 Force max component initial, final = 29.1374 29.1374 Final line search alpha, max atom move = 2.55705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028746 | 0.0028746 | 0.0028746 | 0.0 | 64.92 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 10.79 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.36 Other | | 0.000813 | | | 18.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 6 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6 3.6765861 3.6765861 5461.4969 5397.1878 5469.9145 5517.3882 3.6765861 0 7 3.6765861 3.6765861 5461.4969 5397.1878 5469.9145 5517.3882 3.6765861 0 Loop time of 0.00440192 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 = 3.67658606136 3.67658606136 3.67658606136 Force two-norm initial, final = 50.2696 50.2696 Force max component initial, final = 29.3189 29.3189 Final line search alpha, max atom move = 2.54122e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029178 | 0.0029178 | 0.0029178 | 0.0 | 66.28 Neigh | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 9.61 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.39 Other | | 0.0007982 | | | 18.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 7 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7 3.7074706 3.7074706 5412.7507 5301.5585 5474.0453 5462.6484 3.7074706 0 8 3.7074706 3.7074706 5412.7507 5301.5585 5474.0453 5462.6484 3.7074706 0 Loop time of 0.0038178 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 = 3.70747056078 3.70747056078 3.70747056078 Force two-norm initial, final = 49.8241 49.8241 Force max component initial, final = 29.0886 29.0886 Final line search alpha, max atom move = 2.56134e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002497 | 0.002497 | 0.002497 | 0.0 | 65.40 Neigh | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 11.31 Comm | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.32 Other | | 0.0006535 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 3.7222607 3.7222607 5358.6156 5204.2908 5476.2407 5395.3153 3.7222607 0 9 3.7222607 3.7222607 5358.6156 5204.2908 5476.2407 5395.3153 3.7222607 0 Loop time of 0.00257802 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72226065707 3.72226065707 3.72226065707 Force two-norm initial, final = 49.3317 49.3317 Force max component initial, final = 29.1003 29.1003 Final line search alpha, max atom move = 5.12063e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 67.41 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.93 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.44 Other | | 0.0004025 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9 3.7324598 3.7324598 5403.6361 5279.6999 5477.2629 5453.9456 3.7324598 0 10 3.7324598 3.7324598 5403.6361 5279.6999 5477.2629 5453.9456 3.7324598 0 Loop time of 0.00258899 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245979654 3.73245979654 3.73245979654 Force two-norm initial, final = 49.7415 49.7415 Force max component initial, final = 29.1057 29.1057 Final line search alpha, max atom move = 2.55984e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 67.38 Neigh | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 10.42 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.39 Other | | 0.0004153 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 3.7384883 3.7384883 5441.0863 5341.0213 5477.593 5504.6447 3.7384883 0 11 3.7384883 3.7384883 5441.0863 5341.0213 5477.593 5504.6447 3.7384883 0 Loop time of 0.00264215 on 1 procs for 1 steps with 116 atoms 151.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7384883049 3.7384883049 3.7384883049 Force two-norm initial, final = 50.084 50.084 Force max component initial, final = 29.2512 29.2512 Final line search alpha, max atom move = 2.5471e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 67.61 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.56 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.52 Other | | 0.0004156 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 3.7352663 3.7352663 5421.0078 5308.386 5477.4335 5477.2037 3.7352663 0 12 3.7352663 3.7352663 5421.0078 5308.386 5477.4335 5477.2037 3.7352663 0 Loop time of 0.00264788 on 1 procs for 1 steps with 116 atoms 151.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7352662963 3.7352662963 3.7352662963 Force two-norm initial, final = 49.9002 49.9002 Force max component initial, final = 29.1066 29.1066 Final line search alpha, max atom move = 2.55976e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 67.92 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 10.56 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004051 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 3.7257599 3.7257599 5365.0098 5214.8935 5476.6853 5403.4506 3.7257599 0 13 3.7257599 3.7257599 5365.0098 5214.8935 5476.6853 5403.4506 3.7257599 0 Loop time of 0.00257206 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72575990757 3.72575990757 3.72575990757 Force two-norm initial, final = 49.3898 49.3898 Force max component initial, final = 29.1026 29.1026 Final line search alpha, max atom move = 5.12021e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 66.97 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.88 Comm | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 6.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.42 Other | | 0.0003946 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 3.7140898 3.7140898 5382.7978 5247.4163 5474.9508 5426.0262 3.7140898 0 14 3.7140898 3.7140898 5382.7978 5247.4163 5474.9508 5426.0262 3.7140898 0 Loop time of 0.00262189 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71408983087 3.71408983087 3.71408983087 Force two-norm initial, final = 49.5513 49.5513 Force max component initial, final = 29.0934 29.0934 Final line search alpha, max atom move = 2.56092e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017745 | 0.0017745 | 0.0017745 | 0.0 | 67.68 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.68 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.22 Other | | 0.0004163 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 3.6877007 3.6877007 5456.4038 5384.4085 5471.5643 5513.2385 3.6877007 0 15 3.6877007 3.6877007 5456.4038 5384.4085 5471.5643 5513.2385 3.6877007 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68770070276 3.68770070276 3.68770070276 Force two-norm initial, final = 50.2231 50.2231 Force max component initial, final = 29.2969 29.2969 Final line search alpha, max atom move = 2.54313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001781 | 0.001781 | 0.001781 | 0.0 | 65.57 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.50 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004766 | | | 17.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 3.6598194 3.6598194 5443.2782 5374.0115 5465.6026 5490.2205 3.6598194 0 16 3.6598194 3.6598194 5443.2782 5374.0115 5465.6026 5490.2205 3.6598194 0 Loop time of 0.00355101 on 1 procs for 1 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 = 3.65981936521 3.65981936521 3.65981936521 Force two-norm initial, final = 50.1019 50.1019 Force max component initial, final = 29.1746 29.1746 Final line search alpha, max atom move = 2.55379e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 67.49 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 7.77 Comm | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.34 Other | | 0.000668 | | | 18.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 3.636597 3.636597 5432.3894 5377.525 5455.9308 5463.7125 3.636597 0 17 3.636597 3.636597 5432.3894 5377.525 5455.9308 5463.7125 3.636597 0 Loop time of 0.00439119 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 = 3.63659704465 3.63659704465 3.63659704465 Force two-norm initial, final = 50.0008 50.0008 Force max component initial, final = 29.0337 29.0337 Final line search alpha, max atom move = 2.56618e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029004 | 0.0029004 | 0.0029004 | 0.0 | 66.05 Neigh | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 10.25 Comm | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.40 Other | | 0.0007539 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 3.6090646 3.6090646 5418.6403 5383.8461 5441.2359 5430.839 3.6090646 0 18 3.6090646 3.6090646 5418.6403 5383.8461 5441.2359 5430.839 3.6090646 0 Loop time of 0.00437617 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 = 3.60906459943 3.60906459943 3.60906459943 Force two-norm initial, final = 49.8735 49.8735 Force max component initial, final = 28.9143 28.9143 Final line search alpha, max atom move = 2.57678e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002907 | 0.002907 | 0.002907 | 0.0 | 66.43 Neigh | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 10.03 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.41 Other | | 0.000762 | | | 17.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 3.5906886 3.5906886 5412.5032 5403.4335 5420.0778 5413.9982 3.5906886 0 19 3.5906886 3.5906886 5412.5032 5403.4335 5420.0778 5413.9982 3.5906886 0 Loop time of 0.00396013 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 = 3.59068856187 3.59068856187 3.59068856187 Force two-norm initial, final = 49.8165 49.8165 Force max component initial, final = 28.8018 28.8018 Final line search alpha, max atom move = 2.58684e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026045 | 0.0026045 | 0.0026045 | 0.0 | 65.77 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 11.34 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.33 Other | | 0.0006742 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4375 Ave neighs/atom = 37.7155 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 3.5948985 3.5948985 5410.5538 5424.7446 5395.6137 5411.3032 3.5948985 0 20 3.5948985 3.5948985 5410.5538 5424.7446 5395.6137 5411.3032 3.5948985 0 Loop time of 0.00264692 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59489850404 3.59489850404 3.59489850404 Force two-norm initial, final = 49.7987 49.7987 Force max component initial, final = 28.8266 28.8266 Final line search alpha, max atom move = 2.58462e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 67.84 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.69 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0004089 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 3.6177439 3.6177439 5400.5526 5427.6453 5376.3028 5397.7098 3.6177439 0 21 3.6177439 3.6177439 5400.5526 5427.6453 5376.3028 5397.7098 3.6177439 0 Loop time of 0.00263906 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61774385683 3.61774385683 3.61774385683 Force two-norm initial, final = 49.7069 49.7069 Force max component initial, final = 28.842 28.842 Final line search alpha, max atom move = 2.58324e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 66.89 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 11.55 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.50 Other | | 0.0004039 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 3.6448628 3.6448628 5385.0443 5417.1843 5364.0793 5373.8694 3.6448628 0 22 3.6448628 3.6448628 5385.0443 5417.1843 5364.0793 5373.8694 3.6448628 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6448627679 3.6448627679 3.6448627679 Force two-norm initial, final = 49.5642 49.5642 Force max component initial, final = 28.7864 28.7864 Final line search alpha, max atom move = 2.58822e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 68.00 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.83 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004079 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 3.6697983 3.6697983 5380.0359 5408.8907 5360.9614 5370.2555 3.6697983 0 23 3.6697983 3.6697983 5380.0359 5408.8907 5360.9614 5370.2555 3.6697983 0 Loop time of 0.00269198 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66979834284 3.66979834284 3.66979834284 Force two-norm initial, final = 49.5181 49.5181 Force max component initial, final = 28.7424 28.7424 Final line search alpha, max atom move = 2.59219e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001832 | 0.001832 | 0.001832 | 0.0 | 68.05 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.43 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004125 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 3.6964026 3.6964026 5385.506 5406.077 5362.3222 5388.1189 3.6964026 0 24 3.6964026 3.6964026 5385.506 5406.077 5362.3222 5388.1189 3.6964026 0 Loop time of 0.00305796 on 1 procs for 1 steps with 116 atoms 130.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69640258835 3.69640258835 3.69640258835 Force two-norm initial, final = 49.5683 49.5683 Force max component initial, final = 28.7274 28.7274 Final line search alpha, max atom move = 2.59354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00208 | 0.00208 | 0.00208 | 0.0 | 68.02 Neigh | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 10.21 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.35 Other | | 0.0004811 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 3.7259964 3.7259964 5393.2264 5403.968 5361.9589 5413.7523 3.7259964 0 25 3.7259964 3.7259964 5393.2264 5403.968 5361.9589 5413.7523 3.7259964 0 Loop time of 0.00440001 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 = 3.72599644159 3.72599644159 3.72599644159 Force two-norm initial, final = 49.6395 49.6395 Force max component initial, final = 28.7682 28.7682 Final line search alpha, max atom move = 2.58987e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029597 | 0.0029597 | 0.0029597 | 0.0 | 67.27 Neigh | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 9.91 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.39 Other | | 0.0007391 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 3.7488036 3.7488036 5398.7506 5398.7412 5359.4309 5438.0797 3.7488036 0 26 3.7488036 3.7488036 5398.7506 5398.7412 5359.4309 5438.0797 3.7488036 0 Loop time of 0.00331211 on 1 procs for 1 steps with 116 atoms 120.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74880356941 3.74880356941 3.74880356941 Force two-norm initial, final = 49.6908 49.6908 Force max component initial, final = 28.8975 28.8975 Final line search alpha, max atom move = 2.57828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021424 | 0.0021424 | 0.0021424 | 0.0 | 64.68 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 13.56 Comm | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.36 Other | | 0.0005207 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 3.7537243 3.7537243 5399.8215 5388.4689 5354.6319 5456.3637 3.7537243 0 27 3.7537243 3.7537243 5399.8215 5388.4689 5354.6319 5456.3637 3.7537243 0 Loop time of 0.00339198 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 = 3.7537242637 3.7537242637 3.7537242637 Force two-norm initial, final = 49.7013 49.7013 Force max component initial, final = 28.9946 28.9946 Final line search alpha, max atom move = 2.56964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00231 | 0.00231 | 0.00231 | 0.0 | 68.10 Neigh | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 9.74 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.27 Other | | 0.0005565 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 3.7476212 3.7476212 5405.0039 5380.0812 5353.1955 5481.7352 3.7476212 0 28 3.7476212 3.7476212 5405.0039 5380.0812 5353.1955 5481.7352 3.7476212 0 Loop time of 0.00438404 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 = 3.74762118475 3.74762118475 3.74762118475 Force two-norm initial, final = 49.7501 49.7501 Force max component initial, final = 29.1295 29.1295 Final line search alpha, max atom move = 2.55775e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029488 | 0.0029488 | 0.0029488 | 0.0 | 67.26 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 9.92 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.40 Other | | 0.0007477 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28 3.749938 3.749938 5433.286 5379.9625 5376.9777 5542.9177 3.749938 0 29 3.749938 3.749938 5433.286 5379.9625 5376.9777 5542.9177 3.749938 0 Loop time of 0.00440907 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 = 3.74993799911 3.74993799911 3.74993799911 Force two-norm initial, final = 50.013 50.013 Force max component initial, final = 29.4546 29.4546 Final line search alpha, max atom move = 2.52951e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029285 | 0.0029285 | 0.0029285 | 0.0 | 66.42 Neigh | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 10.27 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007682 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29 3.77179 3.77179 5468.8162 5380.156 5405.3123 5620.9801 3.77179 0 30 3.77179 3.77179 5468.8162 5380.156 5405.3123 5620.9801 3.77179 0 Loop time of 0.00393295 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 = 3.77178999867 3.77178999867 3.77178999867 Force two-norm initial, final = 50.3451 50.3451 Force max component initial, final = 29.8694 29.8694 Final line search alpha, max atom move = 2.49439e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025325 | 0.0025325 | 0.0025325 | 0.0 | 64.39 Neigh | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 13.15 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.30 Other | | 0.0006521 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30 3.8019755 3.8019755 5490.0982 5372.6368 5413.1518 5684.5062 3.8019755 0 31 3.8019755 3.8019755 5490.0982 5372.6368 5413.1518 5684.5062 3.8019755 0 Loop time of 0.00266886 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80197548129 3.80197548129 3.80197548129 Force two-norm initial, final = 50.5475 50.5475 Force max component initial, final = 30.207 30.207 Final line search alpha, max atom move = 2.46651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 67.54 Neigh | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 10.44 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.000422 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31 3.8285063 3.8285063 5469.2737 5324.281 5392.3296 5691.2106 3.8285063 0 32 3.8285063 3.8285063 5469.2737 5324.281 5392.3296 5691.2106 3.8285063 0 Loop time of 0.00398397 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 = 3.82850626634 3.82850626634 3.82850626634 Force two-norm initial, final = 50.3611 50.3611 Force max component initial, final = 30.2426 30.2426 Final line search alpha, max atom move = 4.92721e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 64.59 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 10.92 Comm | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 6.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.32 Other | | 0.0007019 | | | 17.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32 3.8434193 3.8434193 5391.6355 5210.1354 5342.3713 5622.3996 3.8434193 0 33 3.8434193 3.8434193 5391.6355 5210.1354 5342.3713 5622.3996 3.8434193 0 Loop time of 0.00254297 on 1 procs for 1 steps with 116 atoms 157.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84341928357 3.84341928357 3.84341928357 Force two-norm initial, final = 49.6501 49.6501 Force max component initial, final = 29.8769 29.8769 Final line search alpha, max atom move = 4.98751e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 67.16 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 11.05 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.36 Other | | 0.000391 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33 3.8382189 3.8382189 5367.1724 5157.1872 5322.4097 5621.9204 3.8382189 0 34 3.8382189 3.8382189 5367.1724 5157.1872 5322.4097 5621.9204 3.8382189 0 Loop time of 0.00258207 on 1 procs for 1 steps with 116 atoms 154.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83821888542 3.83821888542 3.83821888542 Force two-norm initial, final = 49.4314 49.4314 Force max component initial, final = 29.8744 29.8744 Final line search alpha, max atom move = 4.98794e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001714 | 0.001714 | 0.001714 | 0.0 | 66.38 Neigh | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 11.69 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.07 Other | | 0.0004075 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34 3.810862 3.810862 5510.2761 5328.197 5384.1679 5818.4633 3.810862 0 35 3.810862 3.810862 5510.2761 5328.197 5384.1679 5818.4633 3.810862 0 Loop time of 0.002882 on 1 procs for 1 steps with 116 atoms 138.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81086201484 3.81086201484 3.81086201484 Force two-norm initial, final = 50.7581 50.7581 Force max component initial, final = 30.9188 30.9188 Final line search alpha, max atom move = 4.81945e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001967 | 0.001967 | 0.001967 | 0.0 | 68.25 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 9.47 Comm | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.43 Other | | 0.0004601 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35 3.8061449 3.8061449 5560.5549 5392.4864 5406.471 5882.7073 3.8061449 0 36 3.8061449 3.8061449 5560.5549 5392.4864 5406.471 5882.7073 3.8061449 0 Loop time of 0.00440693 on 1 procs for 1 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 = 3.80614485435 3.80614485435 3.80614485435 Force two-norm initial, final = 51.2242 51.2242 Force max component initial, final = 31.2602 31.2602 Final line search alpha, max atom move = 2.38341e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029085 | 0.0029085 | 0.0029085 | 0.0 | 66.00 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 10.39 Comm | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.32 Other | | 0.0007784 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36 3.8303196 3.8303196 5390.2775 5179.6803 5331.5485 5659.6037 3.8303196 0 37 3.8303196 3.8303196 5390.2775 5179.6803 5331.5485 5659.6037 3.8303196 0 Loop time of 0.004282 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 = 3.83031963463 3.83031963463 3.83031963463 Force two-norm initial, final = 49.6468 49.6468 Force max component initial, final = 30.0746 30.0746 Final line search alpha, max atom move = 4.95473e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028107 | 0.0028107 | 0.0028107 | 0.0 | 65.64 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 10.40 Comm | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.28 Other | | 0.0007741 | | | 18.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37 3.8443919 3.8443919 5368.594 5174.3153 5327.984 5603.4825 3.8443919 0 38 3.8443919 3.8443919 5368.594 5174.3153 5327.984 5603.4825 3.8443919 0 Loop time of 0.00425386 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 = 3.84439191869 3.84439191869 3.84439191869 Force two-norm initial, final = 49.4397 49.4397 Force max component initial, final = 29.7764 29.7764 Final line search alpha, max atom move = 5.00435e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028222 | 0.0028222 | 0.0028222 | 0.0 | 66.34 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 10.46 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.33 Other | | 0.0007226 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38 3.8351581 3.8351581 5449.7877 5294.1437 5378.6091 5676.6102 3.8351581 0 39 3.8351581 3.8351581 5449.7877 5294.1437 5378.6091 5676.6102 3.8351581 0 Loop time of 0.00253296 on 1 procs for 1 steps with 116 atoms 157.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83515806175 3.83515806175 3.83515806175 Force two-norm initial, final = 50.1831 50.1831 Force max component initial, final = 30.165 30.165 Final line search alpha, max atom move = 4.93988e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 66.30 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 10.74 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.25 Other | | 0.000411 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39 3.8116353 3.8116353 5489.2112 5362.9075 5409.763 5694.963 3.8116353 0 40 3.8116353 3.8116353 5489.2112 5362.9075 5409.763 5694.963 3.8116353 0 Loop time of 0.00267577 on 1 procs for 1 steps with 116 atoms 149.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81163529978 3.81163529978 3.81163529978 Force two-norm initial, final = 50.5413 50.5413 Force max component initial, final = 30.2625 30.2625 Final line search alpha, max atom move = 2.46198e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 67.46 Neigh | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 9.98 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 6.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.000423 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40 3.7816108 3.7816108 5477.7622 5378.8767 5410.0299 5644.3799 3.7816108 0 41 3.7816108 3.7816108 5477.7622 5378.8767 5410.0299 5644.3799 3.7816108 0 Loop time of 0.00264287 on 1 procs for 1 steps with 116 atoms 151.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78161077061 3.78161077061 3.78161077061 Force two-norm initial, final = 50.4295 50.4295 Force max component initial, final = 29.9937 29.9937 Final line search alpha, max atom move = 2.48404e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 67.31 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.56 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 6.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004165 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41 3.755489 3.755489 5446.6201 5380.6693 5389.0569 5570.1339 3.755489 0 42 3.755489 3.755489 5446.6201 5380.6693 5389.0569 5570.1339 3.755489 0 Loop time of 0.00306797 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75548895357 3.75548895357 3.75548895357 Force two-norm initial, final = 50.1372 50.1372 Force max component initial, final = 29.5992 29.5992 Final line search alpha, max atom move = 2.51716e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020986 | 0.0020986 | 0.0020986 | 0.0 | 68.40 Neigh | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 8.77 Comm | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.47 Other | | 0.0005062 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42 3.7460123 3.7460123 5401.8671 5377.5384 5342.2018 5485.8611 3.7460123 0 43 3.7460123 3.7460123 5401.8671 5377.5384 5342.2018 5485.8611 3.7460123 0 Loop time of 0.00263095 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74601229174 3.74601229174 3.74601229174 Force two-norm initial, final = 49.7218 49.7218 Force max component initial, final = 29.1514 29.1514 Final line search alpha, max atom move = 2.55582e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 67.58 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.78 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0003986 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43 3.7522429 3.7522429 5401.1409 5385.3801 5353.7641 5464.2785 3.7522429 0 44 3.7522429 3.7522429 5401.1409 5385.3801 5353.7641 5464.2785 3.7522429 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75224286387 3.75224286387 3.75224286387 Force two-norm initial, final = 49.7138 49.7138 Force max component initial, final = 29.0367 29.0367 Final line search alpha, max atom move = 2.56592e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018175 | 0.0018175 | 0.0018175 | 0.0 | 67.64 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.45 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004218 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 3.7523935 3.7523935 5398.6502 5395.2217 5357.4748 5443.2541 3.7523935 0 45 3.7523935 3.7523935 5398.6502 5395.2217 5357.4748 5443.2541 3.7523935 0 Loop time of 0.00376391 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 = 3.75239348959 3.75239348959 3.75239348959 Force two-norm initial, final = 49.6901 49.6901 Force max component initial, final = 28.925 28.925 Final line search alpha, max atom move = 2.57583e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025902 | 0.0025902 | 0.0025902 | 0.0 | 68.82 Neigh | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 7.28 Comm | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.45 Other | | 0.0006802 | | | 18.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45 3.7351497 3.7351497 5395.5899 5402.7703 5361.4079 5422.5914 3.7351497 0 46 3.7351497 3.7351497 5395.5899 5402.7703 5361.4079 5422.5914 3.7351497 0 Loop time of 0.00285888 on 1 procs for 1 steps with 116 atoms 139.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73514968793 3.73514968793 3.73514968793 Force two-norm initial, final = 49.6614 49.6614 Force max component initial, final = 28.8152 28.8152 Final line search alpha, max atom move = 2.58564e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 64.02 Neigh | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 13.74 Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 6.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.27 Other | | 0.0004363 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46 3.7060758 3.7060758 5387.5231 5405.1979 5362.4064 5394.9651 3.7060758 0 47 3.7060758 3.7060758 5387.5231 5405.1979 5362.4064 5394.9651 3.7060758 0 Loop time of 0.003649 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 = 3.70607576386 3.70607576386 3.70607576386 Force two-norm initial, final = 49.5869 49.5869 Force max component initial, final = 28.7228 28.7228 Final line search alpha, max atom move = 2.59396e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002533 | 0.002533 | 0.002533 | 0.0 | 69.42 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 7.79 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.41 Other | | 0.0006213 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47 3.6783172 3.6783172 5381.7076 5407.8443 5361.5909 5375.6878 3.6783172 0 48 3.6783172 3.6783172 5381.7076 5407.8443 5361.5909 5375.6878 3.6783172 0 Loop time of 0.00436807 on 1 procs for 1 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 = 3.67831715962 3.67831715962 3.67831715962 Force two-norm initial, final = 49.5334 49.5334 Force max component initial, final = 28.7368 28.7368 Final line search alpha, max atom move = 2.5927e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028663 | 0.0028663 | 0.0028663 | 0.0 | 65.62 Neigh | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 10.00 Comm | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 6.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.39 Other | | 0.0007653 | | | 17.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48 3.6532198 3.6532198 5381.3063 5413.4176 5361.9319 5368.5693 3.6532198 0 49 3.6532198 3.6532198 5381.3063 5413.4176 5361.9319 5368.5693 3.6532198 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65321975088 3.65321975088 3.65321975088 Force two-norm initial, final = 49.5298 49.5298 Force max component initial, final = 28.7664 28.7664 Final line search alpha, max atom move = 2.59003e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 64.48 Neigh | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 12.02 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004764 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49 3.6269719 3.6269719 5395.7566 5425.2714 5371.3401 5390.6583 3.6269719 0 50 3.6269719 3.6269719 5395.7566 5425.2714 5371.3401 5390.6583 3.6269719 0 Loop time of 0.00260282 on 1 procs for 1 steps with 116 atoms 153.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62697189333 3.62697189333 3.62697189333 Force two-norm initial, final = 49.6628 49.6628 Force max component initial, final = 28.8294 28.8294 Final line search alpha, max atom move = 2.58437e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 66.77 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.72 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.000428 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 3.6011749 3.6011749 5408.1741 5427.6937 5388.5152 5408.3134 3.6011749 0 51 3.6011749 3.6011749 5408.1741 5427.6937 5388.5152 5408.3134 3.6011749 0 Loop time of 0.00263786 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60117488779 3.60117488779 3.60117488779 Force two-norm initial, final = 49.7769 49.7769 Force max component initial, final = 28.8423 28.8423 Final line search alpha, max atom move = 2.58321e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 66.67 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.42 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.40 Other | | 0.0004439 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 52 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00265408 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 66.77 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 10.25 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 6.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.0004222 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4403 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4403 Ave neighs/atom = 37.9569 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 53 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 Loop time of 0.00265789 on 1 procs for 1 steps with 116 atoms 150.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8121 49.8121 Force max component initial, final = 28.7686 28.7686 Final line search alpha, max atom move = 2.58983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 66.33 Neigh | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 11.79 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0004165 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 3.6045125 3.6045125 5411.2819 5388.3514 5430.2391 5415.2552 3.6045125 0 54 3.6045125 3.6045125 5411.2819 5388.3514 5430.2391 5415.2552 3.6045125 0 Loop time of 0.0026629 on 1 procs for 1 steps with 116 atoms 150.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8055 49.8055 Force max component initial, final = 28.8558 28.8558 Final line search alpha, max atom move = 2.582e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 67.49 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.77 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.45 Other | | 0.0004051 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 3.6290756 3.6290756 5422.3276 5377.3102 5447.0825 5442.5903 3.6290756 0 55 3.6290756 3.6290756 5422.3276 5377.3102 5447.0825 5442.5903 3.6290756 0 Loop time of 0.00268292 on 1 procs for 1 steps with 116 atoms 149.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62907555025 3.62907555025 3.62907555025 Force two-norm initial, final = 49.9078 49.9078 Force max component initial, final = 28.9453 28.9453 Final line search alpha, max atom move = 2.57402e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 67.06 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.66 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.000438 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4374 Ave neighs/atom = 37.7069 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 3.6534821 3.6534821 5436.0945 5375.2105 5458.579 5474.494 3.6534821 0 56 3.6534821 3.6534821 5436.0945 5375.2105 5458.579 5474.494 3.6534821 0 Loop time of 0.00262403 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65348209822 3.65348209822 3.65348209822 Force two-norm initial, final = 50.0353 50.0353 Force max component initial, final = 29.091 29.091 Final line search alpha, max atom move = 2.56113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 66.75 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 11.28 Comm | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.45 Other | | 0.0004222 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 3.6754276 3.6754276 5457.0657 5396.8248 5465.9033 5508.469 3.6754276 0 57 3.6754276 3.6754276 5457.0657 5396.8248 5465.9033 5508.469 3.6754276 0 Loop time of 0.00403595 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 = 3.67542763341 3.67542763341 3.67542763341 Force two-norm initial, final = 50.2285 50.2285 Force max component initial, final = 29.2715 29.2715 Final line search alpha, max atom move = 2.54533e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026612 | 0.0026612 | 0.0026612 | 0.0 | 65.94 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 10.36 Comm | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.38 Other | | 0.0007038 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 3.7052474 3.7052474 5408.8675 5302.384 5470.102 5454.1163 3.7052474 0 58 3.7052474 3.7052474 5408.8675 5302.384 5470.102 5454.1163 3.7052474 0 Loop time of 0.00402403 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 = 3.70524739521 3.70524739521 3.70524739521 Force two-norm initial, final = 49.7879 49.7879 Force max component initial, final = 29.0676 29.0676 Final line search alpha, max atom move = 2.56319e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026236 | 0.0026236 | 0.0026236 | 0.0 | 65.20 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 10.34 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.29 Other | | 0.0007319 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 3.719563 3.719563 5354.0483 5204.3269 5472.2163 5385.6017 3.719563 0 59 3.719563 3.719563 5354.0483 5204.3269 5472.2163 5385.6017 3.719563 0 Loop time of 0.00393605 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 = 3.71956304564 3.71956304564 3.71956304564 Force two-norm initial, final = 49.2892 49.2892 Force max component initial, final = 29.0789 29.0789 Final line search alpha, max atom move = 5.12439e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025311 | 0.0025311 | 0.0025311 | 0.0 | 64.30 Neigh | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 10.64 Comm | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 6.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.35 Other | | 0.0007045 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 3.7296051 3.7296051 5398.8726 5279.1151 5473.4961 5444.0067 3.7296051 0 60 3.7296051 3.7296051 5398.8726 5279.1151 5473.4961 5444.0067 3.7296051 0 Loop time of 0.00434589 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 = 3.72960514773 3.72960514773 3.72960514773 Force two-norm initial, final = 49.6973 49.6973 Force max component initial, final = 29.0857 29.0857 Final line search alpha, max atom move = 2.5616e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028958 | 0.0028958 | 0.0028958 | 0.0 | 66.63 Neigh | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 9.57 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.47 Other | | 0.0007639 | | | 17.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 3.7355846 3.7355846 5436.6446 5340.7432 5473.9989 5495.1915 3.7355846 0 61 3.7355846 3.7355846 5436.6446 5340.7432 5473.9989 5495.1915 3.7355846 0 Loop time of 0.00268197 on 1 procs for 1 steps with 116 atoms 149.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73558462711 3.73558462711 3.73558462711 Force two-norm initial, final = 50.0427 50.0427 Force max component initial, final = 29.201 29.201 Final line search alpha, max atom move = 2.55148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 67.05 Neigh | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 10.86 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004325 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 3.7323881 3.7323881 5416.3858 5307.9304 5473.7485 5467.4786 3.7323881 0 62 3.7323881 3.7323881 5416.3858 5307.9304 5473.7485 5467.4786 3.7323881 0 Loop time of 0.00266504 on 1 procs for 1 steps with 116 atoms 150.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73238806895 3.73238806895 3.73238806895 Force two-norm initial, final = 49.8573 49.8573 Force max component initial, final = 29.087 29.087 Final line search alpha, max atom move = 2.56148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00178 | 0.00178 | 0.00178 | 0.0 | 66.79 Neigh | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 10.72 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0004354 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 3.7229916 3.7229916 5360.2935 5214.6178 5472.7268 5393.5359 3.7229916 0 63 3.7229916 3.7229916 5360.2935 5214.6178 5472.7268 5393.5359 3.7229916 0 Loop time of 0.00255704 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72299158373 3.72299158373 3.72299158373 Force two-norm initial, final = 49.346 49.346 Force max component initial, final = 29.0816 29.0816 Final line search alpha, max atom move = 5.12391e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 66.48 Neigh | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 11.97 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.41 Other | | 0.0003929 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 3.7116576 3.7116576 5378.6514 5248.0684 5470.9097 5416.976 3.7116576 0 64 3.7116576 3.7116576 5378.6514 5248.0684 5470.9097 5416.976 3.7116576 0 Loop time of 0.00387597 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 = 3.71165759544 3.71165759544 3.71165759544 Force two-norm initial, final = 49.5126 49.5126 Force max component initial, final = 29.0719 29.0719 Final line search alpha, max atom move = 2.56281e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 66.43 Neigh | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 10.27 Comm | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.34 Other | | 0.0006595 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 3.6861114 3.6861114 5452.1747 5384.4216 5467.6187 5504.4837 3.6861114 0 65 3.6861114 3.6861114 5452.1747 5384.4216 5467.6187 5504.4837 3.6861114 0 Loop time of 0.00261307 on 1 procs for 1 steps with 116 atoms 153.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.686111416 3.686111416 3.686111416 Force two-norm initial, final = 50.1839 50.1839 Force max component initial, final = 29.2504 29.2504 Final line search alpha, max atom move = 2.54718e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 67.23 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 11.06 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.28 Other | | 0.0004103 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 3.6596572 3.6596572 5438.8204 5373.6143 5461.4181 5481.4287 3.6596572 0 66 3.6596572 3.6596572 5438.8204 5373.6143 5461.4181 5481.4287 3.6596572 0 Loop time of 0.00403285 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 = 3.6596571911 3.6596571911 3.6596571911 Force two-norm initial, final = 50.0606 50.0606 Force max component initial, final = 29.1278 29.1278 Final line search alpha, max atom move = 2.55789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027461 | 0.0027461 | 0.0027461 | 0.0 | 68.09 Neigh | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 8.96 Comm | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.29 Other | | 0.0006933 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 3.6378387 3.6378387 5427.8472 5376.992 5451.4597 5455.09 3.6378387 0 67 3.6378387 3.6378387 5427.8472 5376.992 5451.4597 5455.09 3.6378387 0 Loop time of 0.00442791 on 1 procs for 1 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 = 3.63783872999 3.63783872999 3.63783872999 Force two-norm initial, final = 49.9588 49.9588 Force max component initial, final = 28.9879 28.9879 Final line search alpha, max atom move = 2.57024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029464 | 0.0029464 | 0.0029464 | 0.0 | 66.54 Neigh | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 10.48 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.36 Other | | 0.0007539 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 3.6118567 3.6118567 5413.8406 5382.9768 5436.4357 5422.1094 3.6118567 0 68 3.6118567 3.6118567 5413.8406 5382.9768 5436.4357 5422.1094 3.6118567 0 Loop time of 0.0044651 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 = 3.61185673848 3.61185673848 3.61185673848 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 28.8887 28.8887 Final line search alpha, max atom move = 2.57906e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029855 | 0.0029855 | 0.0029855 | 0.0 | 66.86 Neigh | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 10.23 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.40 Other | | 0.000757 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 3.5948985 3.5948985 5410.5538 5402.8965 5417.4619 5411.3032 3.5948985 0 69 3.5948985 3.5948985 5410.5538 5402.8965 5417.4619 5411.3032 3.5948985 0 Loop time of 0.00348091 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 = 3.59489850404 3.59489850404 3.59489850404 Force two-norm initial, final = 49.7986 49.7986 Force max component initial, final = 28.7879 28.7879 Final line search alpha, max atom move = 2.58809e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022423 | 0.0022423 | 0.0022423 | 0.0 | 64.42 Neigh | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 13.47 Comm | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.32 Other | | 0.0005589 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 3.5986928 3.5986928 5413.6636 5425.6106 5396.9458 5418.4345 3.5986928 0 70 3.5986928 3.5986928 5413.6636 5425.6106 5396.9458 5418.4345 3.5986928 0 Loop time of 0.00268602 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59869275512 3.59869275512 3.59869275512 Force two-norm initial, final = 49.8273 49.8273 Force max component initial, final = 28.8312 28.8312 Final line search alpha, max atom move = 2.58421e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 68.11 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.76 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.15 Other | | 0.0004101 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 3.6201682 3.6201682 5403.8884 5428.8603 5378.0647 5404.7402 3.6201682 0 71 3.6201682 3.6201682 5403.8884 5428.8603 5378.0647 5404.7402 3.6201682 0 Loop time of 0.00262809 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62016824452 3.62016824452 3.62016824452 Force two-norm initial, final = 49.7376 49.7376 Force max component initial, final = 28.8485 28.8485 Final line search alpha, max atom move = 2.58266e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 66.86 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 11.11 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 6.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.23 Other | | 0.0004048 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 3.6459285 3.6459285 5388.7085 5418.7551 5366.3636 5381.0068 3.6459285 0 72 3.6459285 3.6459285 5388.7085 5418.7551 5366.3636 5381.0068 3.6459285 0 Loop time of 0.00428104 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 = 3.6459284563 3.6459284563 3.6459284563 Force two-norm initial, final = 49.5979 49.5979 Force max component initial, final = 28.7948 28.7948 Final line search alpha, max atom move = 2.58747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029209 | 0.0029209 | 0.0029209 | 0.0 | 68.23 Neigh | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 7.92 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 1.17 Other | | 0.0007398 | | | 17.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 3.6694275 3.6694275 5381.6311 5409.6313 5362.1663 5373.0958 3.6694275 0 73 3.6694275 3.6694275 5381.6311 5409.6313 5362.1663 5373.0958 3.6694275 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66942753294 3.66942753294 3.66942753294 Force two-norm initial, final = 49.5327 49.5327 Force max component initial, final = 28.7463 28.7463 Final line search alpha, max atom move = 2.59184e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 66.87 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.81 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0004201 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73 3.6949672 3.6949672 5384.9145 5405.7215 5362.1005 5386.9214 3.6949672 0 74 3.6949672 3.6949672 5384.9145 5405.7215 5362.1005 5386.9214 3.6949672 0 Loop time of 0.00287604 on 1 procs for 1 steps with 116 atoms 139.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69496721902 3.69496721902 3.69496721902 Force two-norm initial, final = 49.5629 49.5629 Force max component initial, final = 28.7255 28.7255 Final line search alpha, max atom move = 2.59371e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 67.34 Neigh | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 10.85 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.37 Other | | 0.0004492 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74 3.723453 3.723453 5392.5118 5403.5318 5361.6627 5412.3408 3.723453 0 75 3.723453 3.723453 5392.5118 5403.5318 5361.6627 5412.3408 3.723453 0 Loop time of 0.00267005 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72345302265 3.72345302265 3.72345302265 Force two-norm initial, final = 49.6329 49.6329 Force max component initial, final = 28.7607 28.7607 Final line search alpha, max atom move = 2.59054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 67.17 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.61 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 6.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004086 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75 3.7456572 3.7456572 5397.479 5397.9271 5358.7127 5435.7973 3.7456572 0 76 3.7456572 3.7456572 5397.479 5397.9271 5358.7127 5435.7973 3.7456572 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74565723807 3.74565723807 3.74565723807 Force two-norm initial, final = 49.6791 49.6791 Force max component initial, final = 28.8854 28.8854 Final line search alpha, max atom move = 2.57936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 68.11 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.49 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004122 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76 3.7539024 3.7539024 5407.4455 5390.1027 5367.0069 5465.2269 3.7539024 0 77 3.7539024 3.7539024 5407.4455 5390.1027 5367.0069 5465.2269 3.7539024 0 Loop time of 0.00414801 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 = 3.75390243449 3.75390243449 3.75390243449 Force two-norm initial, final = 49.7715 49.7715 Force max component initial, final = 29.0417 29.0417 Final line search alpha, max atom move = 2.56547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028765 | 0.0028765 | 0.0028765 | 0.0 | 69.35 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 7.13 Comm | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 6.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.37 Other | | 0.0006959 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77 3.7552917 3.7552917 5420.3343 5382.5881 5378.7422 5499.6725 3.7552917 0 78 3.7552917 3.7552917 5420.3343 5382.5881 5378.7422 5499.6725 3.7552917 0 Loop time of 0.00270581 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75529172853 3.75529172853 3.75529172853 Force two-norm initial, final = 49.8913 49.8913 Force max component initial, final = 29.2248 29.2248 Final line search alpha, max atom move = 2.5494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 67.75 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.45 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.61 Other | | 0.0004239 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78 3.762994 3.762994 5435.1563 5379.7236 5381.2421 5544.5032 3.762994 0 79 3.762994 3.762994 5435.1563 5379.7236 5381.2421 5544.5032 3.762994 0 Loop time of 0.00263405 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76299400391 3.76299400391 3.76299400391 Force two-norm initial, final = 50.0302 50.0302 Force max component initial, final = 29.463 29.463 Final line search alpha, max atom move = 2.52879e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 67.46 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.89 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0004139 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79 3.7842416 3.7842416 5450.7389 5378.3905 5375.0167 5598.8094 3.7842416 0 80 3.7842416 3.7842416 5450.7389 5378.3905 5375.0167 5598.8094 3.7842416 0 Loop time of 0.0026319 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78424161941 3.78424161941 3.78424161941 Force two-norm initial, final = 50.178 50.178 Force max component initial, final = 29.7516 29.7516 Final line search alpha, max atom move = 2.50426e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001766 | 0.001766 | 0.001766 | 0.0 | 67.10 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.86 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.22 Other | | 0.0004225 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80 3.8114332 3.8114332 5452.5905 5367.1315 5352.4559 5638.1841 3.8114332 0 81 3.8114332 3.8114332 5452.5905 5367.1315 5352.4559 5638.1841 3.8114332 0 Loop time of 0.00424194 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 = 3.81143323418 3.81143323418 3.81143323418 Force two-norm initial, final = 50.2005 50.2005 Force max component initial, final = 29.9608 29.9608 Final line search alpha, max atom move = 2.48677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028527 | 0.0028527 | 0.0028527 | 0.0 | 67.25 Neigh | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 9.22 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.33 Other | | 0.0007358 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81 3.8351197 3.8351197 5430.6241 5318.7755 5330.1069 5642.9901 3.8351197 0 82 3.8351197 3.8351197 5430.6241 5318.7755 5330.1069 5642.9901 3.8351197 0 Loop time of 0.00375414 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 = 3.83511968804 3.83511968804 3.83511968804 Force two-norm initial, final = 50.0029 50.0029 Force max component initial, final = 29.9864 29.9864 Final line search alpha, max atom move = 4.96931e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002533 | 0.002533 | 0.002533 | 0.0 | 67.47 Neigh | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 9.27 Comm | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.23 Other | | 0.000653 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82 3.8476993 3.8476993 5362.6818 5216.3951 5285.088 5586.5622 3.8476993 0 83 3.8476993 3.8476993 5362.6818 5216.3951 5285.088 5586.5622 3.8476993 0 Loop time of 0.00257397 on 1 procs for 1 steps with 116 atoms 155.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84769934521 3.84769934521 3.84769934521 Force two-norm initial, final = 49.3804 49.3804 Force max component initial, final = 29.6865 29.6865 Final line search alpha, max atom move = 5.01951e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 66.76 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 11.42 Comm | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.69 Other | | 0.0004001 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83 3.8406423 3.8406423 5342.603 5168.795 5268.9705 5590.0434 3.8406423 0 84 3.8406423 3.8406423 5342.603 5168.795 5268.9705 5590.0434 3.8406423 0 Loop time of 0.0043242 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 = 3.84064226775 3.84064226775 3.84064226775 Force two-norm initial, final = 49.2013 49.2013 Force max component initial, final = 29.705 29.705 Final line search alpha, max atom move = 5.01638e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002841 | 0.002841 | 0.002841 | 0.0 | 65.70 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 10.94 Comm | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 6.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.39 Other | | 0.0007253 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84 3.8157871 3.8157871 5463.1066 5309.9679 5321.2118 5758.14 3.8157871 0 85 3.8157871 3.8157871 5463.1066 5309.9679 5321.2118 5758.14 3.8157871 0 Loop time of 0.00433397 on 1 procs for 1 steps with 116 atoms 184.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81578708443 3.81578708443 3.81578708443 Force two-norm initial, final = 50.3201 50.3201 Force max component initial, final = 30.5983 30.5983 Final line search alpha, max atom move = 4.86994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002835 | 0.002835 | 0.002835 | 0.0 | 65.41 Neigh | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 10.19 Comm | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.45 Other | | 0.0007722 | | | 17.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 3.810862 3.810862 5510.2761 5370.1752 5342.1897 5818.4633 3.810862 0 86 3.810862 3.810862 5510.2761 5370.1752 5342.1897 5818.4633 3.810862 0 Loop time of 0.00373197 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 = 3.81086201484 3.81086201484 3.81086201484 Force two-norm initial, final = 50.7577 50.7577 Force max component initial, final = 30.9188 30.9188 Final line search alpha, max atom move = 4.81945e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024273 | 0.0024273 | 0.0024273 | 0.0 | 65.04 Neigh | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 12.35 Comm | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.29 Other | | 0.0006189 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86 3.8323963 3.8323963 5366.1073 5191.814 5278.8786 5627.6292 3.8323963 0 87 3.8323963 3.8323963 5366.1073 5191.814 5278.8786 5627.6292 3.8323963 0 Loop time of 0.00257301 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83239633862 3.83239633862 3.83239633862 Force two-norm initial, final = 49.4203 49.4203 Force max component initial, final = 29.9047 29.9047 Final line search alpha, max atom move = 4.98288e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 67.14 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.89 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.24 Other | | 0.0003965 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87 3.8479913 3.8479913 5343.3003 5185.0013 5273.0144 5571.8852 3.8479913 0 88 3.8479913 3.8479913 5343.3003 5185.0013 5273.0144 5571.8852 3.8479913 0 Loop time of 0.0043211 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 = 3.84799129628 3.84799129628 3.84799129628 Force two-norm initial, final = 49.2034 49.2034 Force max component initial, final = 29.6085 29.6085 Final line search alpha, max atom move = 5.03273e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028508 | 0.0028508 | 0.0028508 | 0.0 | 65.97 Neigh | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 10.53 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.41 Other | | 0.0007546 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88 3.840939 3.840939 5411.0259 5288.6835 5316.2581 5628.136 3.840939 0 89 3.840939 3.840939 5411.0259 5288.6835 5316.2581 5628.136 3.840939 0 Loop time of 0.004287 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 = 3.84093899364 3.84093899364 3.84093899364 Force two-norm initial, final = 49.8235 49.8235 Force max component initial, final = 29.9074 29.9074 Final line search alpha, max atom move = 4.98243e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028379 | 0.0028379 | 0.0028379 | 0.0 | 66.20 Neigh | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 10.51 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.45 Other | | 0.0007379 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89 3.8200859 3.8200859 5450.869 5357.2671 5347.9149 5647.4249 3.8200859 0 90 3.8200859 3.8200859 5450.869 5357.2671 5347.9149 5647.4249 3.8200859 0 Loop time of 0.00439191 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 = 3.82008594741 3.82008594741 3.82008594741 Force two-norm initial, final = 50.1865 50.1865 Force max component initial, final = 30.0099 30.0099 Final line search alpha, max atom move = 2.48271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028987 | 0.0028987 | 0.0028987 | 0.0 | 66.00 Neigh | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 10.40 Comm | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.36 Other | | 0.0007665 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 3.7931916 3.7931916 5454.6665 5376.9085 5370.9884 5616.1026 3.7931916 0 91 3.7931916 3.7931916 5454.6665 5376.9085 5370.9884 5616.1026 3.7931916 0 Loop time of 0.00275707 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79319158369 3.79319158369 3.79319158369 Force two-norm initial, final = 50.216 50.216 Force max component initial, final = 29.8435 29.8435 Final line search alpha, max atom move = 2.49655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 65.88 Neigh | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 12.19 Comm | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 6.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004199 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 3.7687513 3.7687513 5440.9265 5379.7206 5380.2725 5562.7865 3.7687513 0 92 3.7687513 3.7687513 5440.9265 5379.7206 5380.2725 5562.7865 3.7687513 0 Loop time of 0.00284386 on 1 procs for 1 steps with 116 atoms 140.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76875129831 3.76875129831 3.76875129831 Force two-norm initial, final = 50.0846 50.0846 Force max component initial, final = 29.5602 29.5602 Final line search alpha, max atom move = 2.52048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001961 | 0.001961 | 0.001961 | 0.0 | 68.96 Neigh | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 10.83 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.38 Other | | 0.0004127 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 3.7565139 3.7565139 5425.0405 5381.3367 5380.7346 5513.0501 3.7565139 0 93 3.7565139 3.7565139 5425.0405 5381.3367 5380.7346 5513.0501 3.7565139 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75651392288 3.75651392288 3.75651392288 Force two-norm initial, final = 49.9353 49.9353 Force max component initial, final = 29.2959 29.2959 Final line search alpha, max atom move = 2.54322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 67.58 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.57 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004244 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93 3.7545753 3.7545753 5412.3643 5387.4989 5372.2611 5477.3329 3.7545753 0 94 3.7545753 3.7545753 5412.3643 5387.4989 5372.2611 5477.3329 3.7545753 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75457525806 3.75457525806 3.75457525806 Force two-norm initial, final = 49.8171 49.8171 Force max component initial, final = 29.1061 29.1061 Final line search alpha, max atom move = 2.5598e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 66.77 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.79 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004406 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94 3.7497993 3.7497993 5395.5149 5394.738 5352.2978 5439.509 3.7497993 0 95 3.7497993 3.7497993 5395.5149 5394.738 5352.2978 5439.509 3.7497993 0 Loop time of 0.00266218 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74979927112 3.74979927112 3.74979927112 Force two-norm initial, final = 49.6612 49.6612 Force max component initial, final = 28.9051 28.9051 Final line search alpha, max atom move = 2.5776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001812 | 0.001812 | 0.001812 | 0.0 | 68.06 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.62 Comm | 0.000139 | 0.000139 | 0.000139 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.47 Other | | 0.000416 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 3.7322459 3.7322459 5394.859 5402.3221 5361.0886 5421.1664 3.7322459 0 96 3.7322459 3.7322459 5394.859 5402.3221 5361.0886 5421.1664 3.7322459 0 Loop time of 0.00270605 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224592318 3.73224592318 3.73224592318 Force two-norm initial, final = 49.6546 49.6546 Force max component initial, final = 28.8076 28.8076 Final line search alpha, max atom move = 2.58632e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 68.05 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.49 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004127 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 3.7042753 3.7042753 5386.8995 5404.8196 5362.1614 5393.7174 3.7042753 0 97 3.7042753 3.7042753 5386.8995 5404.8196 5362.1614 5393.7174 3.7042753 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 151.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70427528005 3.70427528005 3.70427528005 Force two-norm initial, final = 49.5811 49.5811 Force max component initial, final = 28.7207 28.7207 Final line search alpha, max atom move = 2.59415e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 67.77 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.55 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.32 Other | | 0.0004096 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 3.6775674 3.6775674 5381.7003 5407.8029 5361.7547 5375.5434 3.6775674 0 98 3.6775674 3.6775674 5381.7003 5407.8029 5361.7547 5375.5434 3.6775674 0 Loop time of 0.00261712 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67756741521 3.67756741521 3.67756741521 Force two-norm initial, final = 49.5333 49.5333 Force max component initial, final = 28.7366 28.7366 Final line search alpha, max atom move = 2.59272e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001756 | 0.001756 | 0.001756 | 0.0 | 67.09 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.77 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0004165 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 3.6538017 3.6538017 5385.0049 5415.0523 5364.3829 5375.5795 3.6538017 0 99 3.6538017 3.6538017 5385.0049 5415.0523 5364.3829 5375.5795 3.6538017 0 Loop time of 0.00265503 on 1 procs for 1 steps with 116 atoms 150.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65380172503 3.65380172503 3.65380172503 Force two-norm initial, final = 49.5638 49.5638 Force max component initial, final = 28.7751 28.7751 Final line search alpha, max atom move = 2.58924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017967 | 0.0017967 | 0.0017967 | 0.0 | 67.67 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.93 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004075 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 3.6289442 3.6289442 5399.2075 5426.6115 5373.2747 5397.7365 3.6289442 0 100 3.6289442 3.6289442 5399.2075 5426.6115 5373.2747 5397.7365 3.6289442 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62894415692 3.62894415692 3.62894415692 Force two-norm initial, final = 49.6945 49.6945 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 68.59 Neigh | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 10.38 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004098 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 3.6045125 3.6045125 5411.2819 5428.6549 5389.9357 5415.2552 3.6045125 0 101 3.6045125 3.6045125 5411.2819 5428.6549 5389.9357 5415.2552 3.6045125 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8055 49.8055 Force max component initial, final = 28.8474 28.8474 Final line search alpha, max atom move = 2.58276e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 69.09 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.19 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004122 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 102 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 Loop time of 0.00278997 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8121 49.8121 Force max component initial, final = 28.7686 28.7686 Final line search alpha, max atom move = 2.58983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001909 | 0.001909 | 0.001909 | 0.0 | 68.42 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.18 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004296 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 103 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8053 49.8053 Force max component initial, final = 28.7762 28.7762 Final line search alpha, max atom move = 2.58915e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 67.44 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.44 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004399 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 3.6139345 3.6139345 5403.5646 5386.6863 5421.4058 5402.6018 3.6139345 0 104 3.6139345 3.6139345 5403.5646 5386.6863 5421.4058 5402.6018 3.6139345 0 Loop time of 0.00444198 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 = 3.6139345012 3.6139345012 3.6139345012 Force two-norm initial, final = 49.7344 49.7344 Force max component initial, final = 28.8089 28.8089 Final line search alpha, max atom move = 2.58621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002995 | 0.002995 | 0.002995 | 0.0 | 67.43 Neigh | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 8.85 Comm | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.000797 | | | 17.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 3.6346354 3.6346354 5409.5687 5375.6406 5434.1545 5418.911 3.6346354 0 105 3.6346354 3.6346354 5409.5687 5375.6406 5434.1545 5418.911 3.6346354 0 Loop time of 0.00389719 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 = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.79 49.79 Force max component initial, final = 28.8766 28.8766 Final line search alpha, max atom move = 2.58014e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025785 | 0.0025785 | 0.0025785 | 0.0 | 66.16 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 11.50 Comm | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.28 Other | | 0.0006375 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 3.6547046 3.6547046 5422.6135 5373.8981 5445.6416 5448.3008 3.6547046 0 106 3.6547046 3.6547046 5422.6135 5373.8981 5445.6416 5448.3008 3.6547046 0 Loop time of 0.00451684 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 = 3.6547045775 3.6547045775 3.6547045775 Force two-norm initial, final = 49.9106 49.9106 Force max component initial, final = 28.9518 28.9518 Final line search alpha, max atom move = 2.57344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030363 | 0.0030363 | 0.0030363 | 0.0 | 67.22 Neigh | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 9.90 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.0007663 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 3.6724259 3.6724259 5443.477 5395.6762 5453.586 5481.1688 3.6724259 0 107 3.6724259 3.6724259 5443.477 5395.6762 5453.586 5481.1688 3.6724259 0 Loop time of 0.00455403 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 = 3.67242592307 3.67242592307 3.67242592307 Force two-norm initial, final = 50.1027 50.1027 Force max component initial, final = 29.1265 29.1265 Final line search alpha, max atom move = 2.55801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030522 | 0.0030522 | 0.0030522 | 0.0 | 67.02 Neigh | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 10.58 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.000757 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107 3.6996347 3.6996347 5398.5535 5304.8822 5459.1695 5431.6087 3.6996347 0 108 3.6996347 3.6996347 5398.5535 5304.8822 5459.1695 5431.6087 3.6996347 0 Loop time of 0.00445104 on 1 procs for 1 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 = 3.699634679 3.699634679 3.699634679 Force two-norm initial, final = 49.692 49.692 Force max component initial, final = 29.0096 29.0096 Final line search alpha, max atom move = 2.56832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029104 | 0.0029104 | 0.0029104 | 0.0 | 65.39 Neigh | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 11.21 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.31 Other | | 0.0007877 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 3.7133779 3.7133779 5344.2798 5204.5835 5462.904 5365.3518 3.7133779 0 109 3.7133779 3.7133779 5344.2798 5204.5835 5462.904 5365.3518 3.7133779 0 Loop time of 0.00261593 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71337785593 3.71337785593 3.71337785593 Force two-norm initial, final = 49.1984 49.1984 Force max component initial, final = 29.0294 29.0294 Final line search alpha, max atom move = 5.13313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001775 | 0.001775 | 0.001775 | 0.0 | 67.85 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.82 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.45 Other | | 0.0003905 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109 3.723487 3.723487 5389.0815 5277.3756 5465.3775 5424.4913 3.723487 0 110 3.723487 3.723487 5389.0815 5277.3756 5465.3775 5424.4913 3.723487 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72348702246 3.72348702246 3.72348702246 Force two-norm initial, final = 49.6065 49.6065 Force max component initial, final = 29.0425 29.0425 Final line search alpha, max atom move = 2.5654e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 67.22 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 11.20 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004256 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110 3.7295038 3.7295038 5427.8566 5339.8836 5466.4136 5477.2727 3.7295038 0 111 3.7295038 3.7295038 5427.8566 5339.8836 5466.4136 5477.2727 3.7295038 0 Loop time of 0.00281787 on 1 procs for 1 steps with 116 atoms 142.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295038062 3.7295038062 3.7295038062 Force two-norm initial, final = 49.9612 49.9612 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 68.78 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.23 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.36 Other | | 0.0004196 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111 3.7262946 3.7262946 5407.0532 5306.5635 5465.8919 5448.7042 3.7262946 0 112 3.7262946 3.7262946 5407.0532 5306.5635 5465.8919 5448.7042 3.7262946 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72629462291 3.72629462291 3.72629462291 Force two-norm initial, final = 49.7707 49.7707 Force max component initial, final = 29.0453 29.0453 Final line search alpha, max atom move = 2.56516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 68.29 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 10.83 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.000412 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112 3.7168177 3.7168177 5350.4118 5213.8911 5463.8646 5373.4796 3.7168177 0 113 3.7168177 3.7168177 5350.4118 5213.8911 5463.8646 5373.4796 3.7168177 0 Loop time of 0.00293899 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71681771251 3.71681771251 3.71681771251 Force two-norm initial, final = 49.2542 49.2542 Force max component initial, final = 29.0345 29.0345 Final line search alpha, max atom move = 5.13223e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 68.40 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 9.60 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.33 Other | | 0.0004718 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113 3.7057096 3.7057096 5368.7843 5250.1546 5460.5677 5395.6306 3.7057096 0 114 3.7057096 3.7057096 5368.7843 5250.1546 5460.5677 5395.6306 3.7057096 0 Loop time of 0.00354004 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70570960751 3.70570960751 3.70570960751 Force two-norm initial, final = 49.4208 49.4208 Force max component initial, final = 29.017 29.017 Final line search alpha, max atom move = 2.56766e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 65.67 Neigh | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 13.05 Comm | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.28 Other | | 0.0005434 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114 3.6819509 3.6819509 5439.4837 5384.4313 5455.6997 5478.3201 3.6819509 0 115 3.6819509 3.6819509 5439.4837 5384.4313 5455.6997 5478.3201 3.6819509 0 Loop time of 0.00269413 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68195092497 3.68195092497 3.68195092497 Force two-norm initial, final = 50.0662 50.0662 Force max component initial, final = 29.1113 29.1113 Final line search alpha, max atom move = 2.55934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 67.58 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.39 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004315 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115 3.6595351 3.6595351 5425.1365 5372.3985 5448.5553 5454.4557 3.6595351 0 116 3.6595351 3.6595351 5425.1365 5372.3985 5448.5553 5454.4557 3.6595351 0 Loop time of 0.00275016 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65953505618 3.65953505618 3.65953505618 Force two-norm initial, final = 49.934 49.934 Force max component initial, final = 28.9845 28.9845 Final line search alpha, max atom move = 2.57054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 67.22 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.62 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004539 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116 3.6419195 3.6419195 5414.4205 5375.4216 5438.1367 5429.7032 3.6419195 0 117 3.6419195 3.6419195 5414.4205 5375.4216 5438.1367 5429.7032 3.6419195 0 Loop time of 0.00311303 on 1 procs for 1 steps with 116 atoms 128.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64191949961 3.64191949961 3.64191949961 Force two-norm initial, final = 49.8348 49.8348 Force max component initial, final = 28.8978 28.8978 Final line search alpha, max atom move = 2.57825e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 68.48 Neigh | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 10.34 Comm | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.38 Other | | 0.0004699 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117 3.6201682 3.6201682 5403.8884 5381.1494 5425.7756 5404.7402 3.6201682 0 118 3.6201682 3.6201682 5403.8884 5381.1494 5425.7756 5404.7402 3.6201682 0 Loop time of 0.00413609 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 = 3.62016824452 3.62016824452 3.62016824452 Force two-norm initial, final = 49.7375 49.7375 Force max component initial, final = 28.8321 28.8321 Final line search alpha, max atom move = 2.58413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027575 | 0.0027575 | 0.0027575 | 0.0 | 66.67 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 11.12 Comm | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.38 Other | | 0.0006788 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118 3.6056977 3.6056977 5407.3766 5401.8362 5412.3622 5407.9314 3.6056977 0 119 3.6056977 3.6056977 5407.3766 5401.8362 5412.3622 5407.9314 3.6056977 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60569766192 3.60569766192 3.60569766192 Force two-norm initial, final = 49.7693 49.7693 Force max component initial, final = 28.7608 28.7608 Final line search alpha, max atom move = 2.59053e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 68.84 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.29 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.0004029 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119 3.6090646 3.6090646 5418.6403 5426.8884 5398.1935 5430.839 3.6090646 0 120 3.6090646 3.6090646 5418.6403 5426.8884 5398.1935 5430.839 3.6090646 0 Loop time of 0.00276113 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60906459943 3.60906459943 3.60906459943 Force two-norm initial, final = 49.8732 49.8732 Force max component initial, final = 28.859 28.859 Final line search alpha, max atom move = 2.58172e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001899 | 0.001899 | 0.001899 | 0.0 | 68.78 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.51 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004079 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120 3.6272165 3.6272165 5413.962 5432.5107 5383.4879 5425.8873 3.6272165 0 121 3.6272165 3.6272165 5413.962 5432.5107 5383.4879 5425.8873 3.6272165 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62721650579 3.62721650579 3.62721650579 Force two-norm initial, final = 49.8303 49.8303 Force max component initial, final = 28.8679 28.8679 Final line search alpha, max atom move = 2.58092e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 68.51 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.38 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004141 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121 3.6489337 3.6489337 5398.6988 5423.0553 5372.5022 5400.5389 3.6489337 0 122 3.6489337 3.6489337 5398.6988 5423.0553 5372.5022 5400.5389 3.6489337 0 Loop time of 0.00270891 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64893370073 3.64893370073 3.64893370073 Force two-norm initial, final = 49.6898 49.6898 Force max component initial, final = 28.8176 28.8176 Final line search alpha, max atom move = 2.58542e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 68.06 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.60 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.63 Other | | 0.0003984 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 3.6685037 3.6685037 5386.0251 5411.7364 5365.1683 5381.1708 3.6685037 0 123 3.6685037 3.6685037 5386.0251 5411.7364 5365.1683 5381.1708 3.6685037 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66850374412 3.66850374412 3.66850374412 Force two-norm initial, final = 49.5731 49.5731 Force max component initial, final = 28.7575 28.7575 Final line search alpha, max atom move = 2.59083e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 68.32 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.28 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004175 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123 3.6905733 3.6905733 5383.5073 5404.8677 5361.6339 5384.0204 3.6905733 0 124 3.6905733 3.6905733 5383.5073 5404.8677 5361.6339 5384.0204 3.6905733 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69057329465 3.69057329465 3.69057329465 Force two-norm initial, final = 49.5499 49.5499 Force max component initial, final = 28.721 28.721 Final line search alpha, max atom move = 2.59412e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 68.16 Neigh | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 11.00 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004063 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124 3.7160198 3.7160198 5391.1832 5402.2578 5362.4801 5408.8119 3.7160198 0 125 3.7160198 3.7160198 5391.1832 5402.2578 5362.4801 5408.8119 3.7160198 0 Loop time of 0.00277686 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71601982051 3.71601982051 3.71601982051 Force two-norm initial, final = 49.6206 49.6206 Force max component initial, final = 28.742 28.742 Final line search alpha, max atom move = 2.59223e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 68.85 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.52 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.27 Other | | 0.000411 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125 3.7426559 3.7426559 5409.8471 5399.8718 5380.6656 5449.0039 3.7426559 0 126 3.7426559 3.7426559 5409.8471 5399.8718 5380.6656 5449.0039 3.7426559 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74265594933 3.74265594933 3.74265594933 Force two-norm initial, final = 49.7928 49.7928 Force max component initial, final = 28.9555 28.9555 Final line search alpha, max atom move = 2.57311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 68.56 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.24 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004165 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 3.7633519 3.7633519 5415.9767 5392.7138 5379.6866 5475.5297 3.7633519 0 127 3.7633519 3.7633519 5415.9767 5392.7138 5379.6866 5475.5297 3.7633519 0 Loop time of 0.00387192 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76335187457 3.76335187457 3.76335187457 Force two-norm initial, final = 49.85 49.85 Force max component initial, final = 29.0965 29.0965 Final line search alpha, max atom move = 2.56065e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025334 | 0.0025334 | 0.0025334 | 0.0 | 65.43 Neigh | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 12.14 Comm | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.30 Other | | 0.0006406 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127 3.7759671 3.7759671 5413.6034 5383.7389 5365.2155 5491.8557 3.7759671 0 128 3.7759671 3.7759671 5413.6034 5383.7389 5365.2155 5491.8557 3.7759671 0 Loop time of 0.00277901 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77596712606 3.77596712606 3.77596712606 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 29.1832 29.1832 Final line search alpha, max atom move = 2.55303e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 69.19 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.22 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004082 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128 3.7871548 3.7871548 5410.7311 5377.2266 5342.0388 5512.928 3.7871548 0 129 3.7871548 3.7871548 5410.7311 5377.2266 5342.0388 5512.928 3.7871548 0 Loop time of 0.00275111 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78715475013 3.78715475013 3.78715475013 Force two-norm initial, final = 49.8049 49.8049 Force max component initial, final = 29.2952 29.2952 Final line search alpha, max atom move = 2.54327e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 68.49 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.50 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.53 Other | | 0.0004079 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129 3.8054351 3.8054351 5411.6007 5373.818 5313.5747 5547.4093 3.8054351 0 130 3.8054351 3.8054351 5411.6007 5373.818 5313.5747 5547.4093 3.8054351 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80543511415 3.80543511415 3.80543511415 Force two-norm initial, final = 49.8167 49.8167 Force max component initial, final = 29.4785 29.4785 Final line search alpha, max atom move = 2.52747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 67.99 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.40 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004201 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130 3.8290292 3.8290292 5398.6984 5355.3461 5274.7312 5566.0179 3.8290292 0 131 3.8290292 3.8290292 5398.6984 5355.3461 5274.7312 5566.0179 3.8290292 0 Loop time of 0.00265217 on 1 procs for 1 steps with 116 atoms 150.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82902917262 3.82902917262 3.82902917262 Force two-norm initial, final = 49.7025 49.7025 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03803e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 68.44 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.71 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.0003943 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 3.8493342 3.8493342 5361.292 5303.6235 5228.4216 5551.831 3.8493342 0 132 3.8493342 3.8493342 5361.292 5303.6235 5228.4216 5551.831 3.8493342 0 Loop time of 0.00266504 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84933416146 3.84933416146 3.84933416146 Force two-norm initial, final = 49.3617 49.3617 Force max component initial, final = 29.5019 29.5019 Final line search alpha, max atom move = 5.05091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00179 | 0.00179 | 0.00179 | 0.0 | 67.17 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.88 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004258 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132 3.8579432 3.8579432 5312.8094 5229.9125 5187.3156 5521.2 3.8579432 0 133 3.8579432 3.8579432 5312.8094 5229.9125 5187.3156 5521.2 3.8579432 0 Loop time of 0.00261497 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85794316404 3.85794316404 3.85794316404 Force two-norm initial, final = 48.9181 48.9181 Force max component initial, final = 29.3392 29.3392 Final line search alpha, max atom move = 5.07893e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001756 | 0.001756 | 0.001756 | 0.0 | 67.15 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.87 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.33 Other | | 0.0004098 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 3.8470732 3.8470732 5307.0837 5200.39 5180.8517 5540.0094 3.8470732 0 134 3.8470732 3.8470732 5307.0837 5200.39 5180.8517 5540.0094 3.8470732 0 Loop time of 0.00418782 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 = 3.84707324943 3.84707324943 3.84707324943 Force two-norm initial, final = 48.87 48.87 Force max component initial, final = 29.4391 29.4391 Final line search alpha, max atom move = 5.06169e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028815 | 0.0028815 | 0.0028815 | 0.0 | 68.81 Neigh | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 8.31 Comm | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.32 Other | | 0.0007102 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 3.8303196 3.8303196 5390.2775 5293.5814 5217.6473 5659.6037 3.8303196 0 135 3.8303196 3.8303196 5390.2775 5293.5814 5217.6473 5659.6037 3.8303196 0 Loop time of 0.00417399 on 1 procs for 1 steps with 116 atoms 191.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83031963463 3.83031963463 3.83031963463 Force two-norm initial, final = 49.6443 49.6443 Force max component initial, final = 30.0746 30.0746 Final line search alpha, max atom move = 4.95473e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027218 | 0.0027218 | 0.0027218 | 0.0 | 65.21 Neigh | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 10.75 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.27 Other | | 0.0007613 | | | 18.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 3.8256162 3.8256162 5402.7585 5306.9885 5222.9415 5678.3455 3.8256162 0 136 3.8256162 3.8256162 5402.7585 5306.9885 5222.9415 5678.3455 3.8256162 0 Loop time of 0.002671 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82561619036 3.82561619036 3.82561619036 Force two-norm initial, final = 49.7608 49.7608 Force max component initial, final = 30.1742 30.1742 Final line search alpha, max atom move = 4.93837e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 66.96 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.68 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004218 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 3.8406423 3.8406423 5342.603 5241.3388 5196.4267 5590.0434 3.8406423 0 137 3.8406423 3.8406423 5342.603 5241.3388 5196.4267 5590.0434 3.8406423 0 Loop time of 0.0044508 on 1 procs for 1 steps with 116 atoms 179.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84064226775 3.84064226775 3.84064226775 Force two-norm initial, final = 49.2001 49.2001 Force max component initial, final = 29.705 29.705 Final line search alpha, max atom move = 5.01638e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029793 | 0.0029793 | 0.0029793 | 0.0 | 66.94 Neigh | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 10.54 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.34 Other | | 0.0007472 | | | 16.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 3.8568965 3.8568965 5304.7226 5212.9493 5180.7956 5520.4228 3.8568965 0 138 3.8568965 3.8568965 5304.7226 5212.9493 5180.7956 5520.4228 3.8568965 0 Loop time of 0.00436115 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 = 3.8568965487 3.8568965487 3.8568965487 Force two-norm initial, final = 48.8449 48.8449 Force max component initial, final = 29.335 29.335 Final line search alpha, max atom move = 5.07964e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029297 | 0.0029297 | 0.0029297 | 0.0 | 67.18 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 9.97 Comm | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.44 Other | | 0.0007236 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 3.8538638 3.8538638 5341.4131 5275.9917 5211.2151 5537.0325 3.8538638 0 139 3.8538638 3.8538638 5341.4131 5275.9917 5211.2151 5537.0325 3.8538638 0 Loop time of 0.00436592 on 1 procs for 1 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 = 3.85386381605 3.85386381605 3.85386381605 Force two-norm initial, final = 49.1794 49.1794 Force max component initial, final = 29.4233 29.4233 Final line search alpha, max atom move = 5.06441e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 66.92 Neigh | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 10.64 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.27 Other | | 0.0007265 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 3.8366356 3.8366356 5389.7175 5342.8826 5260.2575 5566.0123 3.8366356 0 140 3.8366356 3.8366356 5389.7175 5342.8826 5260.2575 5566.0123 3.8366356 0 Loop time of 0.0030961 on 1 procs for 1 steps with 116 atoms 129.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83663559752 3.83663559752 3.83663559752 Force two-norm initial, final = 49.6213 49.6213 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03804e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002033 | 0.002033 | 0.002033 | 0.0 | 65.66 Neigh | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 13.66 Comm | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.32 Other | | 0.0004587 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 3.813099 3.813099 5409.7636 5370.4913 5301.9735 5556.8261 3.813099 0 141 3.813099 3.813099 5409.7636 5370.4913 5301.9735 5556.8261 3.813099 0 Loop time of 0.00365591 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 = 3.81309899093 3.81309899093 3.81309899093 Force two-norm initial, final = 49.8014 49.8014 Force max component initial, final = 29.5285 29.5285 Final line search alpha, max atom move = 2.52318e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025685 | 0.0025685 | 0.0025685 | 0.0 | 70.26 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 7.71 Comm | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.38 Other | | 0.000591 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 3.7921877 3.7921877 5410.4733 5375.6094 5332.8687 5522.9419 3.7921877 0 142 3.7921877 3.7921877 5410.4733 5375.6094 5332.8687 5522.9419 3.7921877 0 Loop time of 0.00457621 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 = 3.79218765535 3.79218765535 3.79218765535 Force two-norm initial, final = 49.8036 49.8036 Force max component initial, final = 29.3484 29.3484 Final line search alpha, max atom move = 2.53866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030737 | 0.0030737 | 0.0030737 | 0.0 | 67.17 Neigh | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 10.49 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.47 Other | | 0.0007527 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 3.779417 3.779417 5412.2765 5381.2629 5358.3709 5497.1958 3.779417 0 143 3.779417 3.779417 5412.2765 5381.2629 5358.3709 5497.1958 3.779417 0 Loop time of 0.00419998 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 = 3.77941702727 3.77941702727 3.77941702727 Force two-norm initial, final = 49.8176 49.8176 Force max component initial, final = 29.2116 29.2116 Final line search alpha, max atom move = 2.55055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027959 | 0.0027959 | 0.0027959 | 0.0 | 66.57 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 10.73 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.40 Other | | 0.0006931 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 3.7681607 3.7681607 5415.277 5389.225 5375.6841 5480.9221 3.7681607 0 144 3.7681607 3.7681607 5415.277 5389.225 5375.6841 5480.9221 3.7681607 0 Loop time of 0.00272512 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76816065311 3.76816065311 3.76816065311 Force two-norm initial, final = 49.8439 49.8439 Force max component initial, final = 29.1251 29.1251 Final line search alpha, max atom move = 2.55813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 67.52 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.12 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 6.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004337 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 3.7505348 3.7505348 5413.129 5397.9058 5382.2275 5459.2537 3.7505348 0 145 3.7505348 3.7505348 5413.129 5397.9058 5382.2275 5459.2537 3.7505348 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75053479881 3.75053479881 3.75053479881 Force two-norm initial, final = 49.8232 49.8232 Force max component initial, final = 29.01 29.01 Final line search alpha, max atom move = 2.56828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 68.68 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.25 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004125 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 3.7250751 3.7250751 5399.0214 5402.1608 5370.9878 5423.9156 3.7250751 0 146 3.7250751 3.7250751 5399.0214 5402.1608 5370.9878 5423.9156 3.7250751 0 Loop time of 0.00270295 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72507512908 3.72507512908 3.72507512908 Force two-norm initial, final = 49.6928 49.6928 Force max component initial, final = 28.8222 28.8222 Final line search alpha, max atom move = 2.58501e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 67.43 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 10.26 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004394 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 3.6987853 3.6987853 5385.0277 5403.6877 5361.3947 5390.0007 3.6987853 0 147 3.6987853 3.6987853 5385.0277 5403.6877 5361.3947 5390.0007 3.6987853 0 Loop time of 0.00277805 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69878527961 3.69878527961 3.69878527961 Force two-norm initial, final = 49.5639 49.5639 Force max component initial, final = 28.7147 28.7147 Final line search alpha, max atom move = 2.59469e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 68.92 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.32 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004153 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 3.6754267 3.6754267 5384.015 5408.9221 5363.5314 5379.5914 3.6754267 0 148 3.6754267 3.6754267 5384.015 5408.9221 5363.5314 5379.5914 3.6754267 0 Loop time of 0.00456786 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 = 3.6754266657 3.6754266657 3.6754266657 Force two-norm initial, final = 49.5546 49.5546 Force max component initial, final = 28.7425 28.7425 Final line search alpha, max atom move = 2.59218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030873 | 0.0030873 | 0.0030873 | 0.0 | 67.59 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 10.03 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007539 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 3.6554619 3.6554619 5393.3931 5418.8074 5369.6821 5391.6899 3.6554619 0 149 3.6554619 3.6554619 5393.3931 5418.8074 5369.6821 5391.6899 3.6554619 0 Loop time of 0.00452995 on 1 procs for 1 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 = 3.65546192213 3.65546192213 3.65546192213 Force two-norm initial, final = 49.641 49.641 Force max component initial, final = 28.7951 28.7951 Final line search alpha, max atom move = 2.58745e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030134 | 0.0030134 | 0.0030134 | 0.0 | 66.52 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 10.02 Comm | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007915 | | | 17.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 3.6346354 3.6346354 5409.5687 5430.6159 5379.1792 5418.911 3.6346354 0 150 3.6346354 3.6346354 5409.5687 5430.6159 5379.1792 5418.911 3.6346354 0 Loop time of 0.00419593 on 1 procs for 1 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 = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.7899 49.7899 Force max component initial, final = 28.8578 28.8578 Final line search alpha, max atom move = 2.58182e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 64.53 Neigh | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 12.03 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.38 Other | | 0.0007324 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 3.6140492 3.6140492 5419.1187 5431.0438 5393.3365 5432.9759 3.6140492 0 151 3.6140492 3.6140492 5419.1187 5431.0438 5393.3365 5432.9759 3.6140492 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61404916095 3.61404916095 3.61404916095 Force two-norm initial, final = 49.8777 49.8777 Force max component initial, final = 28.8704 28.8704 Final line search alpha, max atom move = 2.5807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 68.28 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.51 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004184 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 152 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8053 49.8053 Force max component initial, final = 28.7762 28.7762 Final line search alpha, max atom move = 2.58915e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 67.85 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.29 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004256 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 153 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 144.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.7947 49.7947 Force max component initial, final = 28.7834 28.7834 Final line search alpha, max atom move = 2.5885e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 67.80 Neigh | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 10.55 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004377 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 3.6269719 3.6269719 5395.7566 5384.8229 5411.7886 5390.6583 3.6269719 0 154 3.6269719 3.6269719 5395.7566 5384.8229 5411.7886 5390.6583 3.6269719 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62697189333 3.62697189333 3.62697189333 Force two-norm initial, final = 49.6625 49.6625 Force max component initial, final = 28.7578 28.7578 Final line search alpha, max atom move = 2.59081e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 68.27 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.32 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 6.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004048 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 3.6434355 3.6434355 5395.8424 5373.9447 5419.4231 5394.1592 3.6434355 0 155 3.6434355 3.6434355 5395.8424 5373.9447 5419.4231 5394.1592 3.6434355 0 Loop time of 0.00279188 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64343551996 3.64343551996 3.64343551996 Force two-norm initial, final = 49.6635 49.6635 Force max component initial, final = 28.7983 28.7983 Final line search alpha, max atom move = 2.58716e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 65.24 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.32 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.0005085 | | | 18.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 3.6581193 3.6581193 5404.0276 5372.1013 5427.2771 5412.7043 3.6581193 0 156 3.6581193 3.6581193 5404.0276 5372.1013 5427.2771 5412.7043 3.6581193 0 Loop time of 0.00268602 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.739 49.739 Force max component initial, final = 28.8401 28.8401 Final line search alpha, max atom move = 2.58341e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 68.26 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.64 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004027 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 3.6705522 3.6705522 5425.0177 5393.9682 5435.6865 5445.3984 3.6705522 0 157 3.6705522 3.6705522 5425.0177 5393.9682 5435.6865 5445.3984 3.6705522 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67055219249 3.67055219249 3.67055219249 Force two-norm initial, final = 49.9321 49.9321 Force max component initial, final = 28.9364 28.9364 Final line search alpha, max atom move = 2.57481e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 67.36 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.44 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004535 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 3.6947232 3.6947232 5385.3952 5309.1081 5443.2301 5403.8473 3.6947232 0 158 3.6947232 3.6947232 5385.3952 5309.1081 5443.2301 5403.8473 3.6947232 0 Loop time of 0.00276399 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69472316633 3.69472316633 3.69472316633 Force two-norm initial, final = 49.5697 49.5697 Force max component initial, final = 28.9249 28.9249 Final line search alpha, max atom move = 2.57584e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 68.90 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.13 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004292 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 3.7082024 3.7082024 5330.9332 5205.2891 5448.563 5338.9473 3.7082024 0 159 3.7082024 3.7082024 5330.9332 5205.2891 5448.563 5338.9473 3.7082024 0 Loop time of 0.00265813 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70820240187 3.70820240187 3.70820240187 Force two-norm initial, final = 49.0743 49.0743 Force max component initial, final = 28.9532 28.9532 Final line search alpha, max atom move = 5.14664e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 66.67 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.67 Comm | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 7.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0003941 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 3.7186731 3.7186731 5374.7289 5274.4402 5452.3402 5397.4065 3.7186731 0 160 3.7186731 3.7186731 5374.7289 5274.4402 5452.3402 5397.4065 3.7186731 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71867308738 3.71867308738 3.71867308738 Force two-norm initial, final = 49.4736 49.4736 Force max component initial, final = 28.9733 28.9733 Final line search alpha, max atom move = 2.57154e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001832 | 0.001832 | 0.001832 | 0.0 | 67.11 Neigh | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 11.06 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004299 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 3.7248143 3.7248143 5414.8239 5338.3491 5454.0015 5452.1212 3.7248143 0 161 3.7248143 3.7248143 5414.8239 5338.3491 5454.0015 5452.1212 3.7248143 0 Loop time of 0.00275111 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72481431393 3.72481431393 3.72481431393 Force two-norm initial, final = 49.8404 49.8404 Force max component initial, final = 28.9821 28.9821 Final line search alpha, max atom move = 2.57075e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 67.77 Neigh | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 10.41 Comm | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 6.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004168 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 3.7215558 3.7215558 5393.3125 5304.2492 5453.1607 5422.5276 3.7215558 0 162 3.7215558 3.7215558 5393.3125 5304.2492 5453.1607 5422.5276 3.7215558 0 Loop time of 0.00276303 on 1 procs for 1 steps with 116 atoms 144.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72155584922 3.72155584922 3.72155584922 Force two-norm initial, final = 49.6434 49.6434 Force max component initial, final = 28.9776 28.9776 Final line search alpha, max atom move = 2.57115e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 67.58 Neigh | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 11.80 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.45 Other | | 0.0003998 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 3.7117762 3.7117762 5336.4871 5212.8436 5449.995 5346.6227 3.7117762 0 163 3.7117762 3.7117762 5336.4871 5212.8436 5449.995 5346.6227 3.7117762 0 Loop time of 0.00316095 on 1 procs for 1 steps with 116 atoms 126.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71177622866 3.71177622866 3.71177622866 Force two-norm initial, final = 49.125 49.125 Force max component initial, final = 28.9608 28.9608 Final line search alpha, max atom move = 5.14529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 69.48 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 9.24 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.31 Other | | 0.000489 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 3.7005313 3.7005313 5356.0176 5253.8865 5445.1963 5368.9701 3.7005313 0 164 3.7005313 3.7005313 5356.0176 5253.8865 5445.1963 5368.9701 3.7005313 0 Loop time of 0.00450802 on 1 procs for 1 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 = 3.70053134086 3.70053134086 3.70053134086 Force two-norm initial, final = 49.3019 49.3019 Force max component initial, final = 28.9353 28.9353 Final line search alpha, max atom move = 2.57491e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030389 | 0.0030389 | 0.0030389 | 0.0 | 67.41 Neigh | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 10.09 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.41 Other | | 0.0007472 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 3.678654 3.678654 5422.5307 5384.5895 5438.3507 5444.6518 3.678654 0 165 3.678654 3.678654 5422.5307 5384.5895 5438.3507 5444.6518 3.678654 0 Loop time of 0.0045619 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 = 3.67865399146 3.67865399146 3.67865399146 Force two-norm initial, final = 49.9094 49.9094 Force max component initial, final = 28.9324 28.9324 Final line search alpha, max atom move = 2.57517e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030599 | 0.0030599 | 0.0030599 | 0.0 | 67.07 Neigh | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 10.50 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.44 Other | | 0.0007565 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 3.6612879 3.6612879 5406.3434 5370.7529 5430.0491 5418.2283 3.6612879 0 166 3.6612879 3.6612879 5406.3434 5370.7529 5430.0491 5418.2283 3.6612879 0 Loop time of 0.00454903 on 1 procs for 1 steps with 116 atoms 175.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6612878888 3.6612878888 3.6612878888 Force two-norm initial, final = 49.7604 49.7604 Force max component initial, final = 28.8548 28.8548 Final line search alpha, max atom move = 2.58209e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030372 | 0.0030372 | 0.0030372 | 0.0 | 66.77 Neigh | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 10.63 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.31 Other | | 0.000767 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 3.6489337 3.6489337 5398.6988 5373.6381 5421.9193 5400.5389 3.6489337 0 167 3.6489337 3.6489337 5398.6988 5373.6381 5421.9193 5400.5389 3.6489337 0 Loop time of 0.00370502 on 1 procs for 1 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 = 3.64893370073 3.64893370073 3.64893370073 Force two-norm initial, final = 49.6898 49.6898 Force max component initial, final = 28.8116 28.8116 Final line search alpha, max atom move = 2.58596e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002425 | 0.002425 | 0.002425 | 0.0 | 65.45 Neigh | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 11.83 Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.32 Other | | 0.0006266 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 3.632038 3.632038 5394.088 5379.2535 5414.413 5388.5977 3.632038 0 168 3.632038 3.632038 5394.088 5379.2535 5414.413 5388.5977 3.632038 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63203804006 3.63203804006 3.63203804006 Force two-norm initial, final = 49.6472 49.6472 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 2.58955e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 68.25 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.35 Comm | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004137 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 3.6201682 3.6201682 5403.8884 5400.3777 5406.5473 5404.7402 3.6201682 0 169 3.6201682 3.6201682 5403.8884 5400.3777 5406.5473 5404.7402 3.6201682 0 Loop time of 0.00269318 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62016824452 3.62016824452 3.62016824452 Force two-norm initial, final = 49.7372 49.7372 Force max component initial, final = 28.7299 28.7299 Final line search alpha, max atom move = 2.59332e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 67.95 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.44 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004218 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 3.6231213 3.6231213 5423.2617 5427.7743 5398.8647 5443.1461 3.6231213 0 170 3.6231213 3.6231213 5423.2617 5427.7743 5398.8647 5443.1461 3.6231213 0 Loop time of 0.00272083 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62312133331 3.62312133331 3.62312133331 Force two-norm initial, final = 49.9158 49.9158 Force max component initial, final = 28.9244 28.9244 Final line search alpha, max atom move = 2.57588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 67.43 Neigh | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 11.43 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004096 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 3.6378387 3.6378387 5427.8472 5437.485 5390.9668 5455.09 3.6378387 0 171 3.6378387 3.6378387 5427.8472 5437.485 5390.9668 5455.09 3.6378387 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63783872999 3.63783872999 3.63783872999 Force two-norm initial, final = 49.9584 49.9584 Force max component initial, final = 28.9879 28.9879 Final line search alpha, max atom move = 2.57024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 67.35 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 10.92 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004287 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 3.6536189 3.6536189 5411.2299 5428.594 5379.4281 5425.6676 3.6536189 0 172 3.6536189 3.6536189 5411.2299 5428.594 5379.4281 5425.6676 3.6536189 0 Loop time of 0.00279808 on 1 procs for 1 steps with 116 atoms 143.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65361885518 3.65361885518 3.65361885518 Force two-norm initial, final = 49.8052 49.8052 Force max component initial, final = 28.8471 28.8471 Final line search alpha, max atom move = 2.58279e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019209 | 0.0019209 | 0.0019209 | 0.0 | 68.65 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.08 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.17 Other | | 0.0004241 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 3.6670789 3.6670789 5392.7191 5415.0642 5369.1578 5393.9355 3.6670789 0 173 3.6670789 3.6670789 5392.7191 5415.0642 5369.1578 5393.9355 3.6670789 0 Loop time of 0.00270009 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66707888535 3.66707888535 3.66707888535 Force two-norm initial, final = 49.6347 49.6347 Force max component initial, final = 28.7752 28.7752 Final line search alpha, max atom move = 2.58924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 68.27 Neigh | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 10.32 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004196 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 3.6847746 3.6847746 5392.178 5407.5102 5374.9884 5394.0354 3.6847746 0 174 3.6847746 3.6847746 5392.178 5407.5102 5374.9884 5394.0354 3.6847746 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68477460275 3.68477460275 3.68477460275 Force two-norm initial, final = 49.6296 49.6296 Force max component initial, final = 28.735 28.735 Final line search alpha, max atom move = 2.59286e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 68.68 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.37 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004115 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 3.7135934 3.7135934 5401.4803 5403.5469 5382.6984 5418.1957 3.7135934 0 175 3.7135934 3.7135934 5401.4803 5403.5469 5382.6984 5418.1957 3.7135934 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 144.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.713593431 3.713593431 3.713593431 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 28.7918 28.7918 Final line search alpha, max atom move = 2.58774e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 68.63 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 10.74 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004125 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 3.7473753 3.7473753 5402.4428 5397.857 5370.7136 5438.7578 3.7473753 0 176 3.7473753 3.7473753 5402.4428 5397.857 5370.7136 5438.7578 3.7473753 0 Loop time of 0.00377297 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 = 3.74737531862 3.74737531862 3.74737531862 Force two-norm initial, final = 49.7246 49.7246 Force max component initial, final = 28.9011 28.9011 Final line search alpha, max atom move = 2.57796e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 67.42 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 7.31 Comm | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 8.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.33 Other | | 0.0006235 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 3.7779987 3.7779987 5393.3687 5389.9349 5342.6439 5447.5272 3.7779987 0 177 3.7779987 3.7779987 5393.3687 5389.9349 5342.6439 5447.5272 3.7779987 0 Loop time of 0.00309801 on 1 procs for 1 steps with 116 atoms 129.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77799869271 3.77799869271 3.77799869271 Force two-norm initial, final = 49.642 49.642 Force max component initial, final = 28.9477 28.9477 Final line search alpha, max atom move = 2.57381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 65.63 Neigh | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 13.66 Comm | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.42 Other | | 0.0004616 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 3.7997968 3.7997968 5376.2178 5380.6475 5302.9043 5445.1017 3.7997968 0 178 3.7997968 3.7997968 5376.2178 5380.6475 5302.9043 5445.1017 3.7997968 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79979682938 3.79979682938 3.79979682938 Force two-norm initial, final = 49.4854 49.4854 Force max component initial, final = 28.9348 28.9348 Final line search alpha, max atom move = 2.57495e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 68.63 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.30 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004036 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 3.8115282 3.8115282 5360.6371 5372.0975 5263.0216 5446.7921 3.8115282 0 179 3.8115282 3.8115282 5360.6371 5372.0975 5263.0216 5446.7921 3.8115282 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81152817152 3.81152817152 3.81152817152 Force two-norm initial, final = 49.344 49.344 Force max component initial, final = 28.9438 28.9438 Final line search alpha, max atom move = 2.57416e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 68.74 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.35 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0004053 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179 3.8229082 3.8229082 5357.3037 5364.3257 5235.3434 5472.2419 3.8229082 0 180 3.8229082 3.8229082 5357.3037 5364.3257 5235.3434 5472.2419 3.8229082 0 Loop time of 0.00260186 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82290821923 3.82290821923 3.82290821923 Force two-norm initial, final = 49.3165 49.3165 Force max component initial, final = 29.079 29.079 Final line search alpha, max atom move = 5.12437e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 67.74 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.69 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.23 Other | | 0.0004048 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 3.8398477 3.8398477 5344.5656 5338.5627 5206.5349 5488.5993 3.8398477 0 181 3.8398477 3.8398477 5344.5656 5338.5627 5206.5349 5488.5993 3.8398477 0 Loop time of 0.00263786 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83984771927 3.83984771927 3.83984771927 Force two-norm initial, final = 49.2027 49.2027 Force max component initial, final = 29.1659 29.1659 Final line search alpha, max atom move = 5.1091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 67.79 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.50 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.47 Other | | 0.000402 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181 3.8555779 3.8555779 5313.2979 5285.3285 5172.6062 5481.959 3.8555779 0 182 3.8555779 3.8555779 5313.2979 5285.3285 5172.6062 5481.959 3.8555779 0 Loop time of 0.00269389 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85557787833 3.85557787833 3.85557787833 Force two-norm initial, final = 48.9176 48.9176 Force max component initial, final = 29.1307 29.1307 Final line search alpha, max atom move = 5.11529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 67.47 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 11.18 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004117 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 3.86027 3.86027 5306.8281 5252.3865 5163.1107 5504.9871 3.86027 0 183 3.86027 3.86027 5306.8281 5252.3865 5163.1107 5504.9871 3.86027 0 Loop time of 0.00268507 on 1 procs for 1 steps with 116 atoms 149.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8602700433 3.8602700433 3.8602700433 Force two-norm initial, final = 48.8621 48.8621 Force max component initial, final = 29.253 29.253 Final line search alpha, max atom move = 5.09389e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 67.05 Neigh | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 11.28 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004179 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 3.8479913 3.8479913 5343.3003 5272.1035 5185.9123 5571.8852 3.8479913 0 184 3.8479913 3.8479913 5343.3003 5272.1035 5185.9123 5571.8852 3.8479913 0 Loop time of 0.00284982 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84799129628 3.84799129628 3.84799129628 Force two-norm initial, final = 49.2034 49.2034 Force max component initial, final = 29.6085 29.6085 Final line search alpha, max atom move = 5.03273e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 69.32 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 9.72 Comm | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.34 Other | | 0.000417 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 3.8415602 3.8415602 5355.5345 5267.7944 5196.5109 5602.2981 3.8415602 0 185 3.8415602 3.8415602 5355.5345 5267.7944 5196.5109 5602.2981 3.8415602 0 Loop time of 0.00417614 on 1 procs for 1 steps with 116 atoms 191.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84156023029 3.84156023029 3.84156023029 Force two-norm initial, final = 49.3194 49.3194 Force max component initial, final = 29.7701 29.7701 Final line search alpha, max atom move = 5.00541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027623 | 0.0027623 | 0.0027623 | 0.0 | 66.15 Neigh | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 10.49 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.23 Other | | 0.0007308 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 3.8406423 3.8406423 5342.603 5246.5145 5191.251 5590.0434 3.8406423 0 186 3.8406423 3.8406423 5342.603 5246.5145 5191.251 5590.0434 3.8406423 0 Loop time of 0.00268888 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84064226775 3.84064226775 3.84064226775 Force two-norm initial, final = 49.2003 49.2003 Force max component initial, final = 29.705 29.705 Final line search alpha, max atom move = 5.01638e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 66.32 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.45 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004668 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 3.8447467 3.8447467 5356.244 5281.8111 5193.8001 5593.1208 3.8447467 0 187 3.8447467 3.8447467 5356.244 5281.8111 5193.8001 5593.1208 3.8447467 0 Loop time of 0.00262809 on 1 procs for 1 steps with 116 atoms 152.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84474666216 3.84474666216 3.84474666216 Force two-norm initial, final = 49.3242 49.3242 Force max component initial, final = 29.7214 29.7214 Final line search alpha, max atom move = 5.01362e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 68.29 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.65 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.34 Other | | 0.0003991 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187 3.8579432 3.8579432 5312.8094 5250.2437 5166.9844 5521.2 3.8579432 0 188 3.8579432 3.8579432 5312.8094 5250.2437 5166.9844 5521.2 3.8579432 0 Loop time of 0.00358295 on 1 procs for 1 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 = 3.85794316404 3.85794316404 3.85794316404 Force two-norm initial, final = 48.9189 48.9189 Force max component initial, final = 29.3392 29.3392 Final line search alpha, max atom move = 5.07893e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025144 | 0.0025144 | 0.0025144 | 0.0 | 70.18 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 7.95 Comm | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.39 Other | | 0.0005729 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 3.8587906 3.8587906 5307.1728 5270.4393 5165.8794 5485.1996 3.8587906 0 189 3.8587906 3.8587906 5307.1728 5270.4393 5165.8794 5485.1996 3.8587906 0 Loop time of 0.00434494 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 = 3.85879057527 3.85879057527 3.85879057527 Force two-norm initial, final = 48.8624 48.8624 Force max component initial, final = 29.1479 29.1479 Final line search alpha, max atom move = 5.11226e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002903 | 0.002903 | 0.002903 | 0.0 | 66.81 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 10.20 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.44 Other | | 0.0007346 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 3.8457129 3.8457129 5335.579 5323.26 5195.3385 5488.1384 3.8457129 0 190 3.8457129 3.8457129 5335.579 5323.26 5195.3385 5488.1384 3.8457129 0 Loop time of 0.003479 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 = 3.8457129108 3.8457129108 3.8457129108 Force two-norm initial, final = 49.1209 49.1209 Force max component initial, final = 29.1635 29.1635 Final line search alpha, max atom move = 5.10953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 65.02 Neigh | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 12.19 Comm | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.30 Other | | 0.000582 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 3.8281287 3.8281287 5355.1151 5358.7465 5226.3813 5480.2174 3.8281287 0 191 3.8281287 3.8281287 5355.1151 5358.7465 5226.3813 5480.2174 3.8281287 0 Loop time of 0.00413704 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 = 3.8281287314 3.8281287314 3.8281287314 Force two-norm initial, final = 49.2976 49.2976 Force max component initial, final = 29.1214 29.1214 Final line search alpha, max atom move = 5.11691e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026419 | 0.0026419 | 0.0026419 | 0.0 | 63.86 Neigh | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 10.99 Comm | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.29 Other | | 0.0008044 | | | 19.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191 3.8148135 3.8148135 5359.0608 5370.0992 5253.0587 5454.0244 3.8148135 0 192 3.8148135 3.8148135 5359.0608 5370.0992 5253.0587 5454.0244 3.8148135 0 Loop time of 0.00269389 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8148135092 3.8148135092 3.8148135092 Force two-norm initial, final = 49.3305 49.3305 Force max component initial, final = 28.9822 28.9822 Final line search alpha, max atom move = 2.57074e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 67.53 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 10.48 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004261 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 3.80443 3.80443 5369.093 5377.2825 5287.9543 5442.0423 3.80443 0 193 3.80443 3.80443 5369.093 5377.2825 5287.9543 5442.0423 3.80443 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80442999869 3.80442999869 3.80442999869 Force two-norm initial, final = 49.4204 49.4204 Force max component initial, final = 28.9185 28.9185 Final line search alpha, max atom move = 2.5764e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 67.37 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.25 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004454 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193 3.7866282 3.7866282 5389.1027 5387.452 5330.8926 5448.9636 3.7866282 0 194 3.7866282 3.7866282 5389.1027 5387.452 5330.8926 5448.9636 3.7866282 0 Loop time of 0.00424814 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 = 3.78662818442 3.78662818442 3.78662818442 Force two-norm initial, final = 49.6031 49.6031 Force max component initial, final = 28.9553 28.9553 Final line search alpha, max atom move = 2.57313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 67.77 Neigh | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 8.45 Comm | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.40 Other | | 0.000761 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 3.7581912 3.7581912 5400.2874 5395.3044 5362.8345 5442.7233 3.7581912 0 195 3.7581912 3.7581912 5400.2874 5395.3044 5362.8345 5442.7233 3.7581912 0 Loop time of 0.004143 on 1 procs for 1 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 = 3.75819119189 3.75819119189 3.75819119189 Force two-norm initial, final = 49.705 49.705 Force max component initial, final = 28.9222 28.9222 Final line search alpha, max atom move = 2.57608e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027623 | 0.0027623 | 0.0027623 | 0.0 | 66.67 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 11.10 Comm | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 5.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.38 Other | | 0.0006914 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195 3.7248028 3.7248028 5403.1768 5402.073 5380.8425 5426.615 3.7248028 0 196 3.7248028 3.7248028 5403.1768 5402.073 5380.8425 5426.615 3.7248028 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72480283923 3.72480283923 3.72480283923 Force two-norm initial, final = 49.731 49.731 Force max component initial, final = 28.8366 28.8366 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 68.70 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.36 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004041 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196 3.693227 3.693227 5395.2426 5405.8737 5379.7275 5400.1267 3.693227 0 197 3.693227 3.693227 5395.2426 5405.8737 5379.7275 5400.1267 3.693227 0 Loop time of 0.00421286 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 = 3.69322704 3.69322704 3.69322704 Force two-norm initial, final = 49.6578 49.6578 Force max component initial, final = 28.7263 28.7263 Final line search alpha, max atom move = 2.59364e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028992 | 0.0028992 | 0.0028992 | 0.0 | 68.82 Neigh | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 8.33 Comm | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.39 Other | | 0.0007234 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197 3.671968 3.671968 5386.6107 5410.6412 5363.3155 5385.8753 3.671968 0 198 3.671968 3.671968 5386.6107 5410.6412 5363.3155 5385.8753 3.671968 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67196800162 3.67196800162 3.67196800162 Force two-norm initial, final = 49.5785 49.5785 Force max component initial, final = 28.7517 28.7517 Final line search alpha, max atom move = 2.59135e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 68.05 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.78 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004139 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 3.6581193 3.6581193 5404.0276 5423.7054 5375.673 5412.7043 3.6581193 0 199 3.6581193 3.6581193 5404.0276 5423.7054 5375.673 5412.7043 3.6581193 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.7389 49.7389 Force max component initial, final = 28.8211 28.8211 Final line search alpha, max atom move = 2.58511e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 68.63 Neigh | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 10.55 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.53 Other | | 0.0004139 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 3.6433806 3.6433806 5424.612 5436.4352 5387.5368 5449.864 3.6433806 0 200 3.6433806 3.6433806 5424.612 5436.4352 5387.5368 5449.864 3.6433806 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64338064922 3.64338064922 3.64338064922 Force two-norm initial, final = 49.9286 49.9286 Force max component initial, final = 28.9601 28.9601 Final line search alpha, max atom move = 2.5727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 69.04 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.22 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004113 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 3.6273297 3.6273297 5426.9233 5433.2246 5396.3549 5451.1906 3.6273297 0 201 3.6273297 3.6273297 5426.9233 5433.2246 5396.3549 5451.1906 3.6273297 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62732973419 3.62732973419 3.62732973419 Force two-norm initial, final = 49.9497 49.9497 Force max component initial, final = 28.9672 28.9672 Final line search alpha, max atom move = 2.57208e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001862 | 0.001862 | 0.001862 | 0.0 | 67.81 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 9.98 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004501 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 202 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.7947 49.7947 Force max component initial, final = 28.7834 28.7834 Final line search alpha, max atom move = 2.5885e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 68.04 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.50 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004168 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 203 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 Loop time of 0.00275612 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.7895 49.7895 Force max component initial, final = 28.7956 28.7956 Final line search alpha, max atom move = 2.5874e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 66.36 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 10.93 Comm | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004411 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 3.6408968 3.6408968 5388.5545 5382.8392 5403.0357 5379.7885 3.6408968 0 204 3.6408968 3.6408968 5388.5545 5382.8392 5403.0357 5379.7885 3.6408968 0 Loop time of 0.004318 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 = 3.6408968473 3.6408968473 3.6408968473 Force two-norm initial, final = 49.5962 49.5962 Force max component initial, final = 28.7113 28.7113 Final line search alpha, max atom move = 2.595e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029869 | 0.0029869 | 0.0029869 | 0.0 | 69.17 Neigh | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 8.03 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.42 Other | | 0.0007253 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 3.6538017 3.6538017 5385.0049 5372.7612 5406.6739 5375.5795 3.6538017 0 205 3.6538017 3.6538017 5385.0049 5372.7612 5406.6739 5375.5795 3.6538017 0 Loop time of 0.00450897 on 1 procs for 1 steps with 116 atoms 177.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65380172503 3.65380172503 3.65380172503 Force two-norm initial, final = 49.5636 49.5636 Force max component initial, final = 28.7306 28.7306 Final line search alpha, max atom move = 2.59326e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 66.94 Neigh | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 10.26 Comm | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.21 Other | | 0.0007632 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 3.6649945 3.6649945 5391.0492 5370.9263 5412.4725 5389.7488 3.6649945 0 206 3.6649945 3.6649945 5391.0492 5370.9263 5412.4725 5389.7488 3.6649945 0 Loop time of 0.00392604 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 = 3.66499447642 3.66499447642 3.66499447642 Force two-norm initial, final = 49.6193 49.6193 Force max component initial, final = 28.7614 28.7614 Final line search alpha, max atom move = 2.59048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025957 | 0.0025957 | 0.0025957 | 0.0 | 66.11 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 11.06 Comm | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.35 Other | | 0.0006609 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 3.6732767 3.6732767 5409.7699 5392.0001 5419.2278 5418.0817 3.6732767 0 207 3.6732767 3.6732767 5409.7699 5392.0001 5419.2278 5418.0817 3.6732767 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7915 49.7915 Force max component initial, final = 28.7973 28.7973 Final line search alpha, max atom move = 2.58725e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 68.72 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.24 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004117 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 3.694836 3.694836 5372.99 5315.0232 5425.1142 5378.8327 3.694836 0 208 3.694836 3.694836 5372.99 5315.0232 5425.1142 5378.8327 3.694836 0 Loop time of 0.00268412 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69483596422 3.69483596422 3.69483596422 Force two-norm initial, final = 49.4546 49.4546 Force max component initial, final = 28.8286 28.8286 Final line search alpha, max atom move = 2.58444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 67.61 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.51 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004272 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 3.7086117 3.7086117 5315.4189 5206.6012 5429.6709 5309.9846 3.7086117 0 209 3.7086117 3.7086117 5315.4189 5206.6012 5429.6709 5309.9846 3.7086117 0 Loop time of 0.00263405 on 1 procs for 1 steps with 116 atoms 151.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70861171543 3.70861171543 3.70861171543 Force two-norm initial, final = 48.9302 48.9302 Force max component initial, final = 28.8528 28.8528 Final line search alpha, max atom move = 5.16455e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 67.19 Neigh | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 11.73 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0003941 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 3.7197557 3.7197557 5356.0422 5270.2238 5433.7865 5364.1163 3.7197557 0 210 3.7197557 3.7197557 5356.0422 5270.2238 5433.7865 5364.1163 3.7197557 0 Loop time of 0.00415206 on 1 procs for 1 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 = 3.71975571549 3.71975571549 3.71975571549 Force two-norm initial, final = 49.3007 49.3007 Force max component initial, final = 28.8747 28.8747 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028875 | 0.0028875 | 0.0028875 | 0.0 | 69.54 Neigh | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 7.97 Comm | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.28 Other | | 0.0006881 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 3.7260948 3.7260948 5397.4071 5335.9903 5435.8418 5420.3893 3.7260948 0 211 3.7260948 3.7260948 5397.4071 5335.9903 5435.8418 5420.3893 3.7260948 0 Loop time of 0.00293899 on 1 procs for 1 steps with 116 atoms 136.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72609475772 3.72609475772 3.72609475772 Force two-norm initial, final = 49.6792 49.6792 Force max component initial, final = 28.8856 28.8856 Final line search alpha, max atom move = 2.57934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 67.20 Neigh | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 11.58 Comm | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.37 Other | | 0.0004497 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 3.7227585 3.7227585 5375.2072 5300.8862 5434.7864 5389.9491 3.7227585 0 212 3.7227585 3.7227585 5375.2072 5300.8862 5434.7864 5389.9491 3.7227585 0 Loop time of 0.00432014 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 = 3.72275847831 3.72275847831 3.72275847831 Force two-norm initial, final = 49.4759 49.4759 Force max component initial, final = 28.88 28.88 Final line search alpha, max atom move = 2.57984e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032024 | 0.0032024 | 0.0032024 | 0.0 | 74.13 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 6.48 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 4.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.47 Other | | 0.0006216 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 3.712458 3.712458 5319.5161 5211.6842 5431.1299 5315.7343 3.712458 0 213 3.712458 3.712458 5319.5161 5211.6842 5431.1299 5315.7343 3.712458 0 Loop time of 0.00447702 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 = 3.71245796032 3.71245796032 3.71245796032 Force two-norm initial, final = 48.9677 48.9677 Force max component initial, final = 28.8606 28.8606 Final line search alpha, max atom move = 5.16316e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030289 | 0.0030289 | 0.0030289 | 0.0 | 67.65 Neigh | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 9.92 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.37 Other | | 0.0007372 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 3.7005657 3.7005657 5343.2015 5259.5713 5426.6598 5343.3734 3.7005657 0 214 3.7005657 3.7005657 5343.2015 5259.5713 5426.6598 5343.3734 3.7005657 0 Loop time of 0.00354695 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70056565682 3.70056565682 3.70056565682 Force two-norm initial, final = 49.1827 49.1827 Force max component initial, final = 28.8368 28.8368 Final line search alpha, max atom move = 5.16741e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022967 | 0.0022967 | 0.0022967 | 0.0 | 64.75 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 13.05 Comm | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.42 Other | | 0.0005744 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 3.680096 3.680096 5408.1239 5385.1328 5421.3871 5417.8518 3.680096 0 215 3.680096 3.680096 5408.1239 5385.1328 5421.3871 5417.8518 3.680096 0 Loop time of 0.00280809 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68009598038 3.68009598038 3.68009598038 Force two-norm initial, final = 49.7764 49.7764 Force max component initial, final = 28.8088 28.8088 Final line search alpha, max atom move = 2.58622e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019066 | 0.0019066 | 0.0019066 | 0.0 | 67.90 Neigh | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 11.46 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004137 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 3.6670789 3.6670789 5392.7191 5369.5895 5414.6325 5393.9355 3.6670789 0 216 3.6670789 3.6670789 5392.7191 5369.5895 5414.6325 5393.9355 3.6670789 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66707888535 3.66707888535 3.66707888535 Force two-norm initial, final = 49.6347 49.6347 Force max component initial, final = 28.7729 28.7729 Final line search alpha, max atom move = 2.58944e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001848 | 0.001848 | 0.001848 | 0.0 | 67.69 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 11.03 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004189 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 3.6580912 3.6580912 5387.122 5372.4609 5408.4477 5380.4574 3.6580912 0 217 3.6580912 3.6580912 5387.122 5372.4609 5408.4477 5380.4574 3.6580912 0 Loop time of 0.00275707 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65809116803 3.65809116803 3.65809116803 Force two-norm initial, final = 49.5831 49.5831 Force max component initial, final = 28.74 28.74 Final line search alpha, max atom move = 2.59241e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 68.27 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.22 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004237 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 3.6448628 3.6448628 5385.0443 5377.3556 5403.908 5373.8694 3.6448628 0 218 3.6448628 3.6448628 5385.0443 5377.3556 5403.908 5373.8694 3.6448628 0 Loop time of 0.00342011 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 = 3.6448627679 3.6448627679 3.6448627679 Force two-norm initial, final = 49.5639 49.5639 Force max component initial, final = 28.7159 28.7159 Final line search alpha, max atom move = 2.59458e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002311 | 0.002311 | 0.002311 | 0.0 | 67.57 Neigh | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 8.56 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.61 Other | | 0.0006092 | | | 17.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 3.6354759 3.6354759 5401.1085 5398.6859 5401.8499 5402.7895 3.6354759 0 219 3.6354759 3.6354759 5401.1085 5398.6859 5401.8499 5402.7895 3.6354759 0 Loop time of 0.00450301 on 1 procs for 1 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 = 3.63547593979 3.63547593979 3.63547593979 Force two-norm initial, final = 49.7116 49.7116 Force max component initial, final = 28.71 28.71 Final line search alpha, max atom move = 2.59512e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029938 | 0.0029938 | 0.0029938 | 0.0 | 66.48 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 10.50 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.0007741 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 3.6378387 3.6378387 5427.8472 5428.2006 5400.2511 5455.09 3.6378387 0 220 3.6378387 3.6378387 5427.8472 5428.2006 5400.2511 5455.09 3.6378387 0 Loop time of 0.00455213 on 1 procs for 1 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 = 3.63783872999 3.63783872999 3.63783872999 Force two-norm initial, final = 49.9582 49.9582 Force max component initial, final = 28.9879 28.9879 Final line search alpha, max atom move = 2.57024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030551 | 0.0030551 | 0.0030551 | 0.0 | 67.11 Neigh | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 10.77 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.48 Other | | 0.0007446 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 3.6495221 3.6495221 5437.7653 5440.9575 5395.4503 5476.8881 3.6495221 0 221 3.6495221 3.6495221 5437.7653 5440.9575 5395.4503 5476.8881 3.6495221 0 Loop time of 0.00451779 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 = 3.64952206889 3.64952206889 3.64952206889 Force two-norm initial, final = 50.05 50.05 Force max component initial, final = 29.1037 29.1037 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 67.38 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 9.65 Comm | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.32 Other | | 0.0007756 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 3.6595351 3.6595351 5425.1365 5434.9489 5386.0049 5454.4557 3.6595351 0 222 3.6595351 3.6595351 5425.1365 5434.9489 5386.0049 5454.4557 3.6595351 0 Loop time of 0.00348711 on 1 procs for 1 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 = 3.65953505618 3.65953505618 3.65953505618 Force two-norm initial, final = 49.9335 49.9335 Force max component initial, final = 28.9845 28.9845 Final line search alpha, max atom move = 2.57054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 64.82 Neigh | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 13.15 Comm | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.26 Other | | 0.0005555 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 3.6681792 3.6681792 5412.9767 5423.6011 5390.7571 5424.5717 3.6681792 0 223 3.6681792 3.6681792 5412.9767 5423.6011 5390.7571 5424.5717 3.6681792 0 Loop time of 0.00280213 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66817920985 3.66817920985 3.66817920985 Force two-norm initial, final = 49.8211 49.8211 Force max component initial, final = 28.8257 28.8257 Final line search alpha, max atom move = 2.5847e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 68.94 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.20 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004244 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 3.686907 3.686907 5399.4775 5410.3188 5384.0424 5404.0714 3.686907 0 224 3.686907 3.686907 5399.4775 5410.3188 5384.0424 5404.0714 3.686907 0 Loop time of 0.00271797 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68690701061 3.68690701061 3.68690701061 Force two-norm initial, final = 49.6967 49.6967 Force max component initial, final = 28.75 28.75 Final line search alpha, max atom move = 2.59151e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 68.50 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.56 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004077 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 3.7167852 3.7167852 5382.9046 5397.8448 5357.4085 5393.4606 3.7167852 0 225 3.7167852 3.7167852 5382.9046 5397.8448 5357.4085 5393.4606 3.7167852 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71678520508 3.71678520508 3.71678520508 Force two-norm initial, final = 49.5444 49.5444 Force max component initial, final = 28.6837 28.6837 Final line search alpha, max atom move = 2.5975e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 68.78 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.21 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.52 Other | | 0.0004044 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225 3.7540526 3.7540526 5365.9599 5389.6165 5316.305 5391.9583 3.7540526 0 226 3.7540526 3.7540526 5365.9599 5389.6165 5316.305 5391.9583 3.7540526 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75405263003 3.75405263003 3.75405263003 Force two-norm initial, final = 49.3892 49.3892 Force max component initial, final = 28.6524 28.6524 Final line search alpha, max atom move = 2.60033e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 68.57 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.43 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004101 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226 3.7909041 3.7909041 5346.8839 5383.0405 5269.8155 5387.7957 3.7909041 0 227 3.7909041 3.7909041 5346.8839 5383.0405 5269.8155 5387.7957 3.7909041 0 Loop time of 0.00276899 on 1 procs for 1 steps with 116 atoms 144.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79090411539 3.79090411539 3.79090411539 Force two-norm initial, final = 49.2151 49.2151 Force max component initial, final = 28.6303 28.6303 Final line search alpha, max atom move = 2.60234e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 68.41 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.23 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.50 Other | | 0.0004132 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227 3.8182447 3.8182447 5336.0209 5376.8109 5239.512 5391.74 3.8182447 0 228 3.8182447 3.8182447 5336.0209 5376.8109 5239.512 5391.74 3.8182447 0 Loop time of 0.00280786 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81824466007 3.81824466007 3.81824466007 Force two-norm initial, final = 49.1166 49.1166 Force max component initial, final = 28.6512 28.6512 Final line search alpha, max atom move = 2.60044e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 69.19 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.27 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.34 Other | | 0.0004153 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 3.8299912 3.8299912 5331.7019 5368.7367 5222.6221 5403.747 3.8299912 0 229 3.8299912 3.8299912 5331.7019 5368.7367 5222.6221 5403.747 3.8299912 0 Loop time of 0.00377679 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 = 3.82999117637 3.82999117637 3.82999117637 Force two-norm initial, final = 49.0781 49.0781 Force max component initial, final = 28.715 28.715 Final line search alpha, max atom move = 5.18932e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 64.65 Neigh | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 12.50 Comm | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.48 Other | | 0.0006359 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229 3.8349041 3.8349041 5329.5557 5352.6422 5209.4243 5426.6005 3.8349041 0 230 3.8349041 3.8349041 5329.5557 5352.6422 5209.4243 5426.6005 3.8349041 0 Loop time of 0.00261998 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83490410301 3.83490410301 3.83490410301 Force two-norm initial, final = 49.0601 49.0601 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 5.16747e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 68.03 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.77 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.32 Other | | 0.0003984 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 3.8440655 3.8440655 5317.0772 5318.0274 5191.4529 5441.7512 3.8440655 0 231 3.8440655 3.8440655 5317.0772 5318.0274 5191.4529 5441.7512 3.8440655 0 Loop time of 0.00262403 on 1 procs for 1 steps with 116 atoms 152.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84406545825 3.84406545825 3.84406545825 Force two-norm initial, final = 48.9473 48.9473 Force max component initial, final = 28.917 28.917 Final line search alpha, max atom move = 5.15308e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 67.91 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 11.20 Comm | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.59 Other | | 0.0003908 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231 3.85397 3.85397 5305.6498 5277.1691 5178.7834 5460.9968 3.85397 0 232 3.85397 3.85397 5305.6498 5277.1691 5178.7834 5460.9968 3.85397 0 Loop time of 0.00266004 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85396995761 3.85396995761 3.85396995761 Force two-norm initial, final = 48.8449 48.8449 Force max component initial, final = 29.0193 29.0193 Final line search alpha, max atom move = 5.13492e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 67.78 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 11.10 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.28 Other | | 0.0003991 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232 3.8538638 3.8538638 5341.4131 5284.9849 5202.2219 5537.0325 3.8538638 0 233 3.8538638 3.8538638 5341.4131 5284.9849 5202.2219 5537.0325 3.8538638 0 Loop time of 0.0026741 on 1 procs for 1 steps with 116 atoms 149.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85386381605 3.85386381605 3.85386381605 Force two-norm initial, final = 49.1798 49.1798 Force max component initial, final = 29.4233 29.4233 Final line search alpha, max atom move = 5.06441e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 68.27 Neigh | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 10.98 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0003967 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233 3.8432331 3.8432331 5399.0348 5327.7603 5242.2584 5627.0858 3.8432331 0 234 3.8432331 3.8432331 5399.0348 5327.7603 5242.2584 5627.0858 3.8432331 0 Loop time of 0.00260592 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84323308023 3.84323308023 3.84323308023 Force two-norm initial, final = 49.7162 49.7162 Force max component initial, final = 29.9018 29.9018 Final line search alpha, max atom move = 4.98336e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 68.06 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.67 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0003989 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234 3.8479913 3.8479913 5343.3003 5229.9188 5228.0969 5571.8852 3.8479913 0 235 3.8479913 3.8479913 5343.3003 5229.9188 5228.0969 5571.8852 3.8479913 0 Loop time of 0.00260806 on 1 procs for 1 steps with 116 atoms 153.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84799129628 3.84799129628 3.84799129628 Force two-norm initial, final = 49.2023 49.2023 Force max component initial, final = 29.6085 29.6085 Final line search alpha, max atom move = 5.03273e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 67.93 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.58 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.36 Other | | 0.0003972 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235 3.8514327 3.8514327 5306.9028 5176.5468 5213.2895 5530.872 3.8514327 0 236 3.8514327 3.8514327 5306.9028 5176.5468 5213.2895 5530.872 3.8514327 0 Loop time of 0.00264907 on 1 procs for 1 steps with 116 atoms 151.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8514327083 3.8514327083 3.8514327083 Force two-norm initial, final = 48.8666 48.8666 Force max component initial, final = 29.3906 29.3906 Final line search alpha, max atom move = 5.07005e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017838 | 0.0017838 | 0.0017838 | 0.0 | 67.34 Neigh | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 11.56 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0003998 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236 3.8434193 3.8434193 5391.6355 5309.3124 5243.1944 5622.3996 3.8434193 0 237 3.8434193 3.8434193 5391.6355 5309.3124 5243.1944 5622.3996 3.8434193 0 Loop time of 0.00379086 on 1 procs for 1 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 = 3.84341928357 3.84341928357 3.84341928357 Force two-norm initial, final = 49.6482 49.6482 Force max component initial, final = 29.8769 29.8769 Final line search alpha, max atom move = 4.98751e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026822 | 0.0026822 | 0.0026822 | 0.0 | 70.75 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 7.34 Comm | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.43 Other | | 0.0006177 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237 3.8499443 3.8499443 5361.5652 5297.7122 5216.9267 5570.0567 3.8499443 0 238 3.8499443 3.8499443 5361.5652 5297.7122 5216.9267 5570.0567 3.8499443 0 Loop time of 0.00433111 on 1 procs for 1 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 = 3.84994434648 3.84994434648 3.84994434648 Force two-norm initial, final = 49.3675 49.3675 Force max component initial, final = 29.5988 29.5988 Final line search alpha, max atom move = 5.03438e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028565 | 0.0028565 | 0.0028565 | 0.0 | 65.95 Neigh | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 10.88 Comm | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.0007486 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238 3.8555779 3.8555779 5313.2979 5274.9198 5183.0149 5481.959 3.8555779 0 239 3.8555779 3.8555779 5313.2979 5274.9198 5183.0149 5481.959 3.8555779 0 Loop time of 0.00388312 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 = 3.85557787833 3.85557787833 3.85557787833 Force two-norm initial, final = 48.917 48.917 Force max component initial, final = 29.1307 29.1307 Final line search alpha, max atom move = 5.11529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025446 | 0.0025446 | 0.0025446 | 0.0 | 65.53 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 11.46 Comm | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.23 Other | | 0.0006623 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239 3.847773 3.847773 5308.4591 5300.1794 5183.4955 5441.7023 3.847773 0 240 3.847773 3.847773 5308.4591 5300.1794 5183.4955 5441.7023 3.847773 0 Loop time of 0.00264001 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84777303542 3.84777303542 3.84777303542 Force two-norm initial, final = 48.8686 48.8686 Force max component initial, final = 28.9167 28.9167 Final line search alpha, max atom move = 5.15313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 68.92 Neigh | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 10.23 Comm | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0003948 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240 3.837323 3.837323 5327.4012 5343.9965 5204.3786 5433.8284 3.837323 0 241 3.837323 3.837323 5327.4012 5343.9965 5204.3786 5433.8284 3.837323 0 Loop time of 0.00264406 on 1 procs for 1 steps with 116 atoms 151.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83732303394 3.83732303394 3.83732303394 Force two-norm initial, final = 49.0409 49.0409 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 5.16059e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 67.50 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.70 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0004122 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 3.8317336 3.8317336 5331.7103 5365.0705 5218.4924 5411.5678 3.8317336 0 242 3.8317336 3.8317336 5331.7103 5365.0705 5218.4924 5411.5678 3.8317336 0 Loop time of 0.0028441 on 1 procs for 1 steps with 116 atoms 140.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83173358408 3.83173358408 3.83173358408 Force two-norm initial, final = 49.0787 49.0787 Force max component initial, final = 28.7566 28.7566 Final line search alpha, max atom move = 5.18182e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 67.80 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 9.86 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.36 Other | | 0.0004737 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242 3.8236777 3.8236777 5332.972 5373.8654 5232.4144 5392.636 3.8236777 0 243 3.8236777 3.8236777 5332.972 5373.8654 5232.4144 5392.636 3.8236777 0 Loop time of 0.00439191 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 = 3.82367774674 3.82367774674 3.82367774674 Force two-norm initial, final = 49.0889 49.0889 Force max component initial, final = 28.656 28.656 Final line search alpha, max atom move = 2.60001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029919 | 0.0029919 | 0.0029919 | 0.0 | 68.12 Neigh | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 9.57 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007241 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243 3.8016098 3.8016098 5342.5957 5381.2013 5258.025 5388.5607 3.8016098 0 244 3.8016098 3.8016098 5342.5957 5381.2013 5258.025 5388.5607 3.8016098 0 Loop time of 0.00452018 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 = 3.80160977884 3.80160977884 3.80160977884 Force two-norm initial, final = 49.1762 49.1762 Force max component initial, final = 28.6343 28.6343 Final line search alpha, max atom move = 2.60197e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030444 | 0.0030444 | 0.0030444 | 0.0 | 67.35 Neigh | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 9.69 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007739 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244 3.7667238 3.7667238 5358.6315 5386.9462 5299.5208 5389.4274 3.7667238 0 245 3.7667238 3.7667238 5358.6315 5386.9462 5299.5208 5389.4274 3.7667238 0 Loop time of 0.00279617 on 1 procs for 1 steps with 116 atoms 143.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76672381723 3.76672381723 3.76672381723 Force two-norm initial, final = 49.3222 49.3222 Force max component initial, final = 28.639 28.639 Final line search alpha, max atom move = 2.60155e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 66.98 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.34 Comm | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 6.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.34 Other | | 0.0004311 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245 3.7288528 3.7288528 5377.9807 5394.9778 5345.3476 5393.6165 3.7288528 0 246 3.7288528 3.7288528 5377.9807 5394.9778 5345.3476 5393.6165 3.7288528 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72885283971 3.72885283971 3.72885283971 Force two-norm initial, final = 49.4992 49.4992 Force max component initial, final = 28.6684 28.6684 Final line search alpha, max atom move = 2.59888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 68.07 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 10.76 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0004253 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246 3.6955778 3.6955778 5393.6465 5405.5986 5376.9829 5398.358 3.6955778 0 247 3.6955778 3.6955778 5393.6465 5405.5986 5376.9829 5398.358 3.6955778 0 Loop time of 0.00360203 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 = 3.69557775719 3.69557775719 3.69557775719 Force two-norm initial, final = 49.6431 49.6431 Force max component initial, final = 28.7249 28.7249 Final line search alpha, max atom move = 2.59377e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024545 | 0.0024545 | 0.0024545 | 0.0 | 68.14 Neigh | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 7.61 Comm | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.51 Other | | 0.0006523 | | | 18.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247 3.6732767 3.6732767 5409.7699 5419.7182 5391.5097 5418.0817 3.6732767 0 248 3.6732767 3.6732767 5409.7699 5419.7182 5391.5097 5418.0817 3.6732767 0 Loop time of 0.0044868 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 = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7915 49.7915 Force max component initial, final = 28.7999 28.7999 Final line search alpha, max atom move = 2.58701e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030177 | 0.0030177 | 0.0030177 | 0.0 | 67.26 Neigh | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 9.61 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007772 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248 3.6615004 3.6615004 5415.1936 5429.1455 5379.7372 5436.6982 3.6615004 0 249 3.6615004 3.6615004 5415.1936 5429.1455 5379.7372 5436.6982 3.6615004 0 Loop time of 0.00313687 on 1 procs for 1 steps with 116 atoms 127.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66150035864 3.66150035864 3.66150035864 Force two-norm initial, final = 49.8418 49.8418 Force max component initial, final = 28.8901 28.8901 Final line search alpha, max atom move = 2.57894e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 64.72 Neigh | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 13.10 Comm | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 6.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.27 Other | | 0.0004802 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249 3.6534821 3.6534821 5436.0945 5440.9304 5392.8591 5474.494 3.6534821 0 250 3.6534821 3.6534821 5436.0945 5440.9304 5392.8591 5474.494 3.6534821 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65348209822 3.65348209822 3.65348209822 Force two-norm initial, final = 50.0346 50.0346 Force max component initial, final = 29.091 29.091 Final line search alpha, max atom move = 2.56113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 68.35 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.34 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004137 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250 3.6412985 3.6412985 5433.6679 5434.7372 5399.1138 5467.1527 3.6412985 0 251 3.6412985 3.6412985 5433.6679 5434.7372 5399.1138 5467.1527 3.6412985 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64129850834 3.64129850834 3.64129850834 Force two-norm initial, final = 50.012 50.012 Force max component initial, final = 29.052 29.052 Final line search alpha, max atom move = 2.56457e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 67.94 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.61 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004194 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 252 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.7895 49.7895 Force max component initial, final = 28.7956 28.7956 Final line search alpha, max atom move = 2.5874e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 67.95 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.49 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.24 Other | | 0.0004189 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 253 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 Loop time of 0.004565 on 1 procs for 1 steps with 116 atoms 175.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7773 49.7773 Force max component initial, final = 28.7953 28.7953 Final line search alpha, max atom move = 2.58743e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030515 | 0.0030515 | 0.0030515 | 0.0 | 66.85 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 10.47 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.34 Other | | 0.0007689 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253 3.6538017 3.6538017 5385.0049 5381.3393 5398.0959 5375.5795 3.6538017 0 254 3.6538017 3.6538017 5385.0049 5381.3393 5398.0959 5375.5795 3.6538017 0 Loop time of 0.0043602 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 = 3.65380172503 3.65380172503 3.65380172503 Force two-norm initial, final = 49.5635 49.5635 Force max component initial, final = 28.685 28.685 Final line search alpha, max atom move = 2.59738e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 66.26 Neigh | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 10.49 Comm | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 6.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.30 Other | | 0.0007265 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254 3.6655752 3.6655752 5380.3433 5372.5263 5398.7993 5369.7044 3.6655752 0 255 3.6655752 3.6655752 5380.3433 5372.5263 5398.7993 5369.7044 3.6655752 0 Loop time of 0.00455117 on 1 procs for 1 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 = 3.66557523888 3.66557523888 3.66557523888 Force two-norm initial, final = 49.5207 49.5207 Force max component initial, final = 28.6888 28.6888 Final line search alpha, max atom move = 2.59704e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003063 | 0.003063 | 0.003063 | 0.0 | 67.30 Neigh | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 9.91 Comm | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.46 Other | | 0.0007565 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255 3.6754267 3.6754267 5384.015 5370.3638 5402.0897 5379.5914 3.6754267 0 256 3.6754267 3.6754267 5384.015 5370.3638 5402.0897 5379.5914 3.6754267 0 Loop time of 0.00448895 on 1 procs for 1 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 = 3.6754266657 3.6754266657 3.6754266657 Force two-norm initial, final = 49.5545 49.5545 Force max component initial, final = 28.7062 28.7062 Final line search alpha, max atom move = 2.59546e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030172 | 0.0030172 | 0.0030172 | 0.0 | 67.21 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.31 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007448 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256 3.6810136 3.6810136 5399.7114 5389.4087 5406.8161 5402.9095 3.6810136 0 257 3.6810136 3.6810136 5399.7114 5389.4087 5406.8161 5402.9095 3.6810136 0 Loop time of 0.00273204 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68101357503 3.68101357503 3.68101357503 Force two-norm initial, final = 49.6988 49.6988 Force max component initial, final = 28.7314 28.7314 Final line search alpha, max atom move = 2.59319e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 67.30 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.35 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004497 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 3.7011822 3.7011822 5367.2308 5322.5907 5410.8681 5368.2336 3.7011822 0 258 3.7011822 3.7011822 5367.2308 5322.5907 5410.8681 5368.2336 3.7011822 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.401 49.401 Force max component initial, final = 28.7529 28.7529 Final line search alpha, max atom move = 2.59125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 67.39 Neigh | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 11.58 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004072 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258 3.7167384 3.7167384 5305.5914 5208.9576 5413.7123 5294.1044 3.7167384 0 259 3.7167384 3.7167384 5305.5914 5208.9576 5413.7123 5294.1044 3.7167384 0 Loop time of 0.00263786 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71673841951 3.71673841951 3.71673841951 Force two-norm initial, final = 48.8387 48.8387 Force max component initial, final = 28.768 28.768 Final line search alpha, max atom move = 5.17977e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 67.56 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 11.19 Comm | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.42 Other | | 0.0004077 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259 3.7294357 3.7294357 5340.8097 5264.6744 5417.2336 5340.5211 3.7294357 0 260 3.7294357 3.7294357 5340.8097 5264.6744 5417.2336 5340.5211 3.7294357 0 Loop time of 0.00278497 on 1 procs for 1 steps with 116 atoms 143.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72943566475 3.72943566475 3.72943566475 Force two-norm initial, final = 49.16 49.16 Force max component initial, final = 28.7867 28.7867 Final line search alpha, max atom move = 2.5882e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 67.91 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.09 Comm | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 6.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.27 Other | | 0.0004294 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260 3.7362595 3.7362595 5383.3078 5332.6153 5419.3582 5397.9498 3.7362595 0 261 3.7362595 3.7362595 5383.3078 5332.6153 5419.3582 5397.9498 3.7362595 0 Loop time of 0.00275612 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73625947135 3.73625947135 3.73625947135 Force two-norm initial, final = 49.549 49.549 Force max component initial, final = 28.798 28.798 Final line search alpha, max atom move = 2.58719e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 67.98 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.35 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004294 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261 3.732711 3.732711 5360.5163 5296.4055 5418.2456 5366.8978 3.732711 0 262 3.732711 3.732711 5360.5163 5296.4055 5418.2456 5366.8978 3.732711 0 Loop time of 0.00277996 on 1 procs for 1 steps with 116 atoms 143.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73271104404 3.73271104404 3.73271104404 Force two-norm initial, final = 49.3402 49.3402 Force max component initial, final = 28.7921 28.7921 Final line search alpha, max atom move = 2.58772e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 68.96 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.21 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.39 Other | | 0.0004165 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262 3.7212254 3.7212254 5307.4855 5210.7908 5414.8458 5296.8198 3.7212254 0 263 3.7212254 3.7212254 5307.4855 5210.7908 5414.8458 5296.8198 3.7212254 0 Loop time of 0.00402498 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 = 3.72122541909 3.72122541909 3.72122541909 Force two-norm initial, final = 48.8561 48.8561 Force max component initial, final = 28.774 28.774 Final line search alpha, max atom move = 5.17869e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027773 | 0.0027773 | 0.0027773 | 0.0 | 69.00 Neigh | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 8.67 Comm | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.44 Other | | 0.0006657 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263 3.7073433 3.7073433 5337.3553 5267.7005 5411.7462 5332.619 3.7073433 0 264 3.7073433 3.7073433 5337.3553 5267.7005 5411.7462 5332.619 3.7073433 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70734328258 3.70734328258 3.70734328258 Force two-norm initial, final = 49.1279 49.1279 Force max component initial, final = 28.7576 28.7576 Final line search alpha, max atom move = 2.59083e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 68.89 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.28 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004132 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 3.686907 3.686907 5399.4775 5385.9769 5408.3843 5404.0714 3.686907 0 265 3.686907 3.686907 5399.4775 5385.9769 5408.3843 5404.0714 3.686907 0 Loop time of 0.004143 on 1 procs for 1 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 = 3.68690701061 3.68690701061 3.68690701061 Force two-norm initial, final = 49.6967 49.6967 Force max component initial, final = 28.7397 28.7397 Final line search alpha, max atom move = 2.59244e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028722 | 0.0028722 | 0.0028722 | 0.0 | 69.33 Neigh | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 8.11 Comm | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.54 Other | | 0.0006857 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 3.677032 3.677032 5384.9846 5368.9464 5403.506 5382.5013 3.677032 0 266 3.677032 3.677032 5384.9846 5368.9464 5403.506 5382.5013 3.677032 0 Loop time of 0.00445104 on 1 procs for 1 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 = 3.67703201697 3.67703201697 3.67703201697 Force two-norm initial, final = 49.5634 49.5634 Force max component initial, final = 28.7138 28.7138 Final line search alpha, max atom move = 2.59478e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029702 | 0.0029702 | 0.0029702 | 0.0 | 66.73 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 10.00 Comm | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007327 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266 3.6694275 3.6694275 5381.6311 5372.1029 5399.6946 5373.0958 3.6694275 0 267 3.6694275 3.6694275 5381.6311 5372.1029 5399.6946 5373.0958 3.6694275 0 Loop time of 0.00419497 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 = 3.66942753294 3.66942753294 3.66942753294 Force two-norm initial, final = 49.5325 49.5325 Force max component initial, final = 28.6935 28.6935 Final line search alpha, max atom move = 2.59661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027797 | 0.0027797 | 0.0027797 | 0.0 | 66.26 Neigh | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 10.43 Comm | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.34 Other | | 0.0007243 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267 3.6574322 3.6574322 5381.1282 5376.2728 5397.9353 5369.1764 3.6574322 0 268 3.6574322 3.6574322 5381.1282 5376.2728 5397.9353 5369.1764 3.6574322 0 Loop time of 0.00447607 on 1 procs for 1 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 = 3.65743222882 3.65743222882 3.65743222882 Force two-norm initial, final = 49.5279 49.5279 Force max component initial, final = 28.6842 28.6842 Final line search alpha, max atom move = 2.59745e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029891 | 0.0029891 | 0.0029891 | 0.0 | 66.78 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 10.12 Comm | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0007646 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268 3.6489337 3.6489337 5398.6988 5396.6428 5398.9146 5400.5389 3.6489337 0 269 3.6489337 3.6489337 5398.6988 5396.6428 5398.9146 5400.5389 3.6489337 0 Loop time of 0.00449491 on 1 procs for 1 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 = 3.64893370073 3.64893370073 3.64893370073 Force two-norm initial, final = 49.6895 49.6895 Force max component initial, final = 28.698 28.698 Final line search alpha, max atom move = 2.5962e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029674 | 0.0029674 | 0.0029674 | 0.0 | 66.02 Neigh | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 9.54 Comm | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 6.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.33 Other | | 0.0007937 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269 3.6506501 3.6506501 5428.7635 5427.0771 5399.738 5459.4753 3.6506501 0 270 3.6506501 3.6506501 5428.7635 5427.0771 5399.738 5459.4753 3.6506501 0 Loop time of 0.00444007 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 = 3.65065005011 3.65065005011 3.65065005011 Force two-norm initial, final = 49.9667 49.9667 Force max component initial, final = 29.0112 29.0112 Final line search alpha, max atom move = 2.56818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029447 | 0.0029447 | 0.0029447 | 0.0 | 66.32 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 9.79 Comm | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0008049 | | | 18.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270 3.6598194 3.6598194 5443.2782 5442.7048 5396.9093 5490.2205 3.6598194 0 271 3.6598194 3.6598194 5443.2782 5442.7048 5396.9093 5490.2205 3.6598194 0 Loop time of 0.00286484 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65981936521 3.65981936521 3.65981936521 Force two-norm initial, final = 50.101 50.101 Force max component initial, final = 29.1746 29.1746 Final line search alpha, max atom move = 2.55379e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 69.62 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 9.85 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.34 Other | | 0.0004191 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271 3.6693404 3.6693404 5448.8968 5445.4662 5408.2451 5492.9789 3.6693404 0 272 3.6693404 3.6693404 5448.8968 5445.4662 5408.2451 5492.9789 3.6693404 0 Loop time of 0.00458121 on 1 procs for 1 steps with 116 atoms 174.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66934039626 3.66934039626 3.66934039626 Force two-norm initial, final = 50.1526 50.1526 Force max component initial, final = 29.1892 29.1892 Final line search alpha, max atom move = 2.55251e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030677 | 0.0030677 | 0.0030677 | 0.0 | 66.96 Neigh | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 10.22 Comm | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.40 Other | | 0.000778 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272 3.678654 3.678654 5422.5307 5428.8658 5394.0744 5444.6518 3.678654 0 273 3.678654 3.678654 5422.5307 5428.8658 5394.0744 5444.6518 3.678654 0 Loop time of 0.00451899 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 = 3.67865399146 3.67865399146 3.67865399146 Force two-norm initial, final = 49.9092 49.9092 Force max component initial, final = 28.9324 28.9324 Final line search alpha, max atom move = 2.57517e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030417 | 0.0030417 | 0.0030417 | 0.0 | 67.31 Neigh | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 9.60 Comm | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.0007613 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273 3.6937892 3.6937892 5381.5801 5406.2937 5352.4481 5385.9984 3.6937892 0 274 3.6937892 3.6937892 5381.5801 5406.2937 5352.4481 5385.9984 3.6937892 0 Loop time of 0.00453496 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 = 3.69378921794 3.69378921794 3.69378921794 Force two-norm initial, final = 49.5323 49.5323 Force max component initial, final = 28.7286 28.7286 Final line search alpha, max atom move = 2.59344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 66.56 Neigh | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 10.65 Comm | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007553 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274 3.720236 3.720236 5339.8803 5386.6933 5293.9332 5339.0143 3.720236 0 275 3.720236 3.720236 5339.8803 5386.6933 5293.9332 5339.0143 3.720236 0 Loop time of 0.00453091 on 1 procs for 1 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 = 3.7202360145 3.7202360145 3.7202360145 Force two-norm initial, final = 49.1494 49.1494 Force max component initial, final = 28.6244 28.6244 Final line search alpha, max atom move = 2.60288e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030141 | 0.0030141 | 0.0030141 | 0.0 | 66.52 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 10.11 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.26 Other | | 0.0007973 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275 3.7577952 3.7577952 5320.8576 5379.5494 5251.0293 5331.9942 3.7577952 0 276 3.7577952 3.7577952 5320.8576 5379.5494 5251.0293 5331.9942 3.7577952 0 Loop time of 0.00455594 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 = 3.75779524433 3.75779524433 3.75779524433 Force two-norm initial, final = 48.9755 48.9755 Force max component initial, final = 28.5865 28.5865 Final line search alpha, max atom move = 2.60633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030687 | 0.0030687 | 0.0030687 | 0.0 | 67.36 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 10.05 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.23 Other | | 0.0007677 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276 3.7979004 3.7979004 5320.003 5378.5732 5232.2566 5349.1791 3.7979004 0 277 3.7979004 3.7979004 5320.003 5378.5732 5232.2566 5349.1791 3.7979004 0 Loop time of 0.00454903 on 1 procs for 1 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 = 3.7979004179 3.7979004179 3.7979004179 Force two-norm initial, final = 48.9686 48.9686 Force max component initial, final = 28.5813 28.5813 Final line search alpha, max atom move = 2.60681e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003056 | 0.003056 | 0.003056 | 0.0 | 67.18 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 9.83 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.0007789 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 3.8291577 3.8291577 5326.1878 5376.168 5228.5605 5373.8348 3.8291577 0 278 3.8291577 3.8291577 5326.1878 5376.168 5228.5605 5373.8348 3.8291577 0 Loop time of 0.00460005 on 1 procs for 1 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 = 3.82915772985 3.82915772985 3.82915772985 Force two-norm initial, final = 49.0262 49.0262 Force max component initial, final = 28.5685 28.5685 Final line search alpha, max atom move = 2.60797e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030558 | 0.0030558 | 0.0030558 | 0.0 | 66.43 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.07 Comm | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.49 Other | | 0.0008142 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278 3.8419849 3.8419849 5330.6251 5365.5946 5231.7401 5394.5407 3.8419849 0 279 3.8419849 3.8419849 5330.6251 5365.5946 5231.7401 5394.5407 3.8419849 0 Loop time of 0.00454807 on 1 procs for 1 steps with 116 atoms 175.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84198491078 3.84198491078 3.84198491078 Force two-norm initial, final = 49.0672 49.0672 Force max component initial, final = 28.6661 28.6661 Final line search alpha, max atom move = 2.59909e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030615 | 0.0030615 | 0.0030615 | 0.0 | 67.31 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 10.02 Comm | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0007696 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 3.8421739 3.8421739 5328.3978 5339.7469 5231.036 5414.4106 3.8421739 0 280 3.8421739 3.8421739 5328.3978 5339.7469 5231.036 5414.4106 3.8421739 0 Loop time of 0.00437307 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 = 3.8421738786 3.8421738786 3.8421738786 Force two-norm initial, final = 49.0473 49.0473 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 5.1791e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028927 | 0.0028927 | 0.0028927 | 0.0 | 66.15 Neigh | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 10.24 Comm | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.36 Other | | 0.0007727 | | | 17.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 3.8429056 3.8429056 5316.1924 5296.4809 5222.8692 5429.2272 3.8429056 0 281 3.8429056 3.8429056 5316.1924 5296.4809 5222.8692 5429.2272 3.8429056 0 Loop time of 0.00321603 on 1 procs for 1 steps with 116 atoms 124.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84290557547 3.84290557547 3.84290557547 Force two-norm initial, final = 48.9364 48.9364 Force max component initial, final = 28.8504 28.8504 Final line search alpha, max atom move = 5.16497e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002044 | 0.002044 | 0.002044 | 0.0 | 63.56 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 14.21 Comm | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.35 Other | | 0.0005214 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 3.8457129 3.8457129 5335.579 5282.5582 5236.0404 5488.1384 3.8457129 0 282 3.8457129 3.8457129 5335.579 5282.5582 5236.0404 5488.1384 3.8457129 0 Loop time of 0.00332189 on 1 procs for 1 steps with 116 atoms 120.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8457129108 3.8457129108 3.8457129108 Force two-norm initial, final = 49.1189 49.1189 Force max component initial, final = 29.1635 29.1635 Final line search alpha, max atom move = 5.10953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022767 | 0.0022767 | 0.0022767 | 0.0 | 68.54 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 8.55 Comm | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.45 Other | | 0.0005529 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 3.8398544 3.8398544 5405.6787 5327.7701 5283.8955 5605.3705 3.8398544 0 283 3.8398544 3.8398544 5405.6787 5327.7701 5283.8955 5605.3705 3.8398544 0 Loop time of 0.00437808 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 = 3.83985442608 3.83985442608 3.83985442608 Force two-norm initial, final = 49.7713 49.7713 Force max component initial, final = 29.7865 29.7865 Final line search alpha, max atom move = 5.00266e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028975 | 0.0028975 | 0.0028975 | 0.0 | 66.18 Neigh | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 10.79 Comm | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.35 Other | | 0.0007508 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283 3.8351581 3.8351581 5449.7877 5357.4927 5315.26 5676.6102 3.8351581 0 284 3.8351581 3.8351581 5449.7877 5357.4927 5315.26 5676.6102 3.8351581 0 Loop time of 0.00439 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 = 3.83515806175 3.83515806175 3.83515806175 Force two-norm initial, final = 50.1823 50.1823 Force max component initial, final = 30.165 30.165 Final line search alpha, max atom move = 4.93988e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029385 | 0.0029385 | 0.0029385 | 0.0 | 66.94 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 10.35 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007346 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284 3.8525568 3.8525568 5340.2503 5188.1386 5279.3775 5553.2348 3.8525568 0 285 3.8525568 3.8525568 5340.2503 5188.1386 5279.3775 5553.2348 3.8525568 0 Loop time of 0.00405693 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 = 3.85255684565 3.85255684565 3.85255684565 Force two-norm initial, final = 49.1724 49.1724 Force max component initial, final = 29.5094 29.5094 Final line search alpha, max atom move = 5.04963e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027239 | 0.0027239 | 0.0027239 | 0.0 | 67.14 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 10.23 Comm | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.44 Other | | 0.0006738 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 3.8579432 3.8579432 5312.8094 5145.6859 5271.5422 5521.2 3.8579432 0 286 3.8579432 3.8579432 5312.8094 5145.6859 5271.5422 5521.2 3.8579432 0 Loop time of 0.00260496 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85794316404 3.85794316404 3.85794316404 Force two-norm initial, final = 48.9201 48.9201 Force max component initial, final = 29.3392 29.3392 Final line search alpha, max atom move = 5.07893e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 66.92 Neigh | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 10.80 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 6.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0004103 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 3.83925 3.83925 5427.8643 5320.2605 5309.4317 5653.9008 3.83925 0 287 3.83925 3.83925 5427.8643 5320.2605 5309.4317 5653.9008 3.83925 0 Loop time of 0.00401998 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 = 3.8392500364 3.8392500364 3.8392500364 Force two-norm initial, final = 49.9801 49.9801 Force max component initial, final = 30.0443 30.0443 Final line search alpha, max atom move = 4.95972e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026746 | 0.0026746 | 0.0026746 | 0.0 | 66.53 Neigh | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 8.69 Comm | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.36 Other | | 0.0007608 | | | 18.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 3.8351197 3.8351197 5430.6241 5348.5985 5300.2839 5642.9901 3.8351197 0 288 3.8351197 3.8351197 5430.6241 5348.5985 5300.2839 5642.9901 3.8351197 0 Loop time of 0.00268412 on 1 procs for 1 steps with 116 atoms 149.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83511968804 3.83511968804 3.83511968804 Force two-norm initial, final = 50.0032 50.0032 Force max component initial, final = 29.9864 29.9864 Final line search alpha, max atom move = 4.96931e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 67.94 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.29 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003943 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288 3.8453302 3.8453302 5353.7319 5290.9654 5248.3445 5521.8856 3.8453302 0 289 3.8453302 3.8453302 5353.7319 5290.9654 5248.3445 5521.8856 3.8453302 0 Loop time of 0.00262904 on 1 procs for 1 steps with 116 atoms 152.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84533019427 3.84533019427 3.84533019427 Force two-norm initial, final = 49.2881 49.2881 Force max component initial, final = 29.3428 29.3428 Final line search alpha, max atom move = 5.0783e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 68.07 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.80 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.45 Other | | 0.0003974 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289 3.8440655 3.8440655 5317.0772 5286.0668 5223.4135 5441.7512 3.8440655 0 290 3.8440655 3.8440655 5317.0772 5286.0668 5223.4135 5441.7512 3.8440655 0 Loop time of 0.002671 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84406545825 3.84406545825 3.84406545825 Force two-norm initial, final = 48.9455 48.9455 Force max component initial, final = 28.917 28.917 Final line search alpha, max atom move = 5.15308e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001828 | 0.001828 | 0.001828 | 0.0 | 68.44 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.83 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0003984 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290 3.8418033 3.8418033 5325.0831 5326.6947 5229.0619 5419.4925 3.8418033 0 291 3.8418033 3.8418033 5325.0831 5326.6947 5229.0619 5419.4925 3.8418033 0 Loop time of 0.00266218 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84180327119 3.84180327119 3.84180327119 Force two-norm initial, final = 49.0171 49.0171 Force max component initial, final = 28.7987 28.7987 Final line search alpha, max atom move = 5.17425e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018156 | 0.0018156 | 0.0018156 | 0.0 | 68.20 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.67 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.0004027 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291 3.8427776 3.8427776 5330.8809 5358.9522 5232.1989 5401.4916 3.8427776 0 292 3.8427776 3.8427776 5330.8809 5358.9522 5232.1989 5401.4916 3.8427776 0 Loop time of 0.00269103 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84277764847 3.84277764847 3.84277764847 Force two-norm initial, final = 49.0697 49.0697 Force max component initial, final = 28.7031 28.7031 Final line search alpha, max atom move = 2.59574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 67.92 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.37 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.50 Other | | 0.0004213 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292 3.835653 3.835653 5328.6446 5374.2557 5229.6902 5381.9878 3.835653 0 293 3.835653 3.835653 5328.6446 5374.2557 5229.6902 5381.9878 3.835653 0 Loop time of 0.00435209 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 = 3.83565299222 3.83565299222 3.83565299222 Force two-norm initial, final = 49.0489 49.0489 Force max component initial, final = 28.5994 28.5994 Final line search alpha, max atom move = 2.60515e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029757 | 0.0029757 | 0.0029757 | 0.0 | 68.37 Neigh | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 9.08 Comm | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.28 Other | | 0.0007422 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293 3.8098623 3.8098623 5321.5057 5378.0828 5229.6046 5356.8299 3.8098623 0 294 3.8098623 3.8098623 5321.5057 5378.0828 5229.6046 5356.8299 3.8098623 0 Loop time of 0.00268888 on 1 procs for 1 steps with 116 atoms 148.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80986233914 3.80986233914 3.80986233914 Force two-norm initial, final = 48.9827 48.9827 Force max component initial, final = 28.5787 28.5787 Final line search alpha, max atom move = 2.60704e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 67.97 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.45 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004134 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294 3.7714447 3.7714447 5319.5035 5379.1805 5242.7728 5336.5571 3.7714447 0 295 3.7714447 3.7714447 5319.5035 5379.1805 5242.7728 5336.5571 3.7714447 0 Loop time of 0.00397396 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 = 3.77144474693 3.77144474693 3.77144474693 Force two-norm initial, final = 48.9634 48.9634 Force max component initial, final = 28.5845 28.5845 Final line search alpha, max atom move = 5.21302e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027239 | 0.0027239 | 0.0027239 | 0.0 | 68.54 Neigh | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 9.23 Comm | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.30 Other | | 0.0006633 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295 3.7318123 3.7318123 5329.9721 5382.6314 5275.9061 5331.3789 3.7318123 0 296 3.7318123 3.7318123 5329.9721 5382.6314 5275.9061 5331.3789 3.7318123 0 Loop time of 0.00293493 on 1 procs for 1 steps with 116 atoms 136.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73181231222 3.73181231222 3.73181231222 Force two-norm initial, final = 49.0586 49.0586 Force max component initial, final = 28.6028 28.6028 Final line search alpha, max atom move = 2.60484e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 65.87 Neigh | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 13.18 Comm | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.32 Other | | 0.0004389 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296 3.7011822 3.7011822 5367.2308 5399.0463 5334.4125 5368.2336 3.7011822 0 297 3.7011822 3.7011822 5367.2308 5399.0463 5334.4125 5368.2336 3.7011822 0 Loop time of 0.00313282 on 1 procs for 1 steps with 116 atoms 127.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.4004 49.4004 Force max component initial, final = 28.6901 28.6901 Final line search alpha, max atom move = 2.59692e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 65.09 Neigh | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 13.76 Comm | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.27 Other | | 0.0004706 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297 3.6826772 3.6826772 5409.4573 5421.4092 5382.515 5424.4478 3.6826772 0 298 3.6826772 3.6826772 5409.4573 5421.4092 5382.515 5424.4478 3.6826772 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6826772495 3.6826772495 3.6826772495 Force two-norm initial, final = 49.7888 49.7888 Force max component initial, final = 28.825 28.825 Final line search alpha, max atom move = 2.58476e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 68.67 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.36 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004134 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298 3.6724259 3.6724259 5443.477 5441.4787 5407.7835 5481.1688 3.6724259 0 299 3.6724259 3.6724259 5443.477 5441.4787 5407.7835 5481.1688 3.6724259 0 Loop time of 0.00277805 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67242592307 3.67242592307 3.67242592307 Force two-norm initial, final = 50.1024 50.1024 Force max component initial, final = 29.1265 29.1265 Final line search alpha, max atom move = 2.55801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 67.59 Neigh | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 11.13 Comm | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.21 Other | | 0.0004163 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299 3.6626551 3.6626551 5443.8591 5443.9955 5395.9374 5491.6445 3.6626551 0 300 3.6626551 3.6626551 5443.8591 5443.9955 5395.9374 5491.6445 3.6626551 0 Loop time of 0.00271797 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66265507721 3.66265507721 3.66265507721 Force two-norm initial, final = 50.1065 50.1065 Force max component initial, final = 29.1821 29.1821 Final line search alpha, max atom move = 2.55313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 68.20 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 10.18 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.000428 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300 3.6534821 3.6534821 5436.0945 5434.5433 5399.2462 5474.494 3.6534821 0 301 3.6534821 3.6534821 5436.0945 5434.5433 5399.2462 5474.494 3.6534821 0 Loop time of 0.00267696 on 1 procs for 1 steps with 116 atoms 149.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65348209822 3.65348209822 3.65348209822 Force two-norm initial, final = 50.0345 50.0345 Force max component initial, final = 29.091 29.091 Final line search alpha, max atom move = 2.56113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 67.55 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.87 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004115 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 302 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7773 49.7773 Force max component initial, final = 28.7953 28.7953 Final line search alpha, max atom move = 2.58743e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 67.24 Neigh | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 10.99 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004241 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 303 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.7385 49.7385 Force max component initial, final = 28.7626 28.7626 Final line search alpha, max atom move = 2.59037e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 67.75 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.27 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.86 Other | | 0.0004244 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303 3.665329 3.665329 5384.4319 5380.3232 5395.7531 5377.2194 3.665329 0 304 3.665329 3.665329 5384.4319 5380.3232 5395.7531 5377.2194 3.665329 0 Loop time of 0.00272322 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6653289554 3.6653289554 3.6653289554 Force two-norm initial, final = 49.5582 49.5582 Force max component initial, final = 28.6726 28.6726 Final line search alpha, max atom move = 2.59851e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 67.20 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.31 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004313 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304 3.6783172 3.6783172 5381.7076 5373.1542 5396.2809 5375.6878 3.6783172 0 305 3.6783172 3.6783172 5381.7076 5373.1542 5396.2809 5375.6878 3.6783172 0 Loop time of 0.00270605 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67831715962 3.67831715962 3.67831715962 Force two-norm initial, final = 49.5332 49.5332 Force max component initial, final = 28.6754 28.6754 Final line search alpha, max atom move = 2.59825e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 67.66 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.42 Comm | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 6.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004091 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305 3.688871 3.688871 5383.3122 5370.4148 5397.1562 5382.3656 3.688871 0 306 3.688871 3.688871 5383.3122 5370.4148 5397.1562 5382.3656 3.688871 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.688871007 3.688871007 3.688871007 Force two-norm initial, final = 49.5479 49.5479 Force max component initial, final = 28.68 28.68 Final line search alpha, max atom move = 2.59783e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 66.64 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.57 Comm | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 6.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004249 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306 3.693227 3.693227 5395.2426 5386.1437 5399.4575 5400.1267 3.693227 0 307 3.693227 3.693227 5395.2426 5386.1437 5399.4575 5400.1267 3.693227 0 Loop time of 0.00275683 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69322704 3.69322704 3.69322704 Force two-norm initial, final = 49.6577 49.6577 Force max component initial, final = 28.6958 28.6958 Final line search alpha, max atom move = 2.5964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 69.02 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.05 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004122 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307 3.7131568 3.7131568 5368.7183 5331.5069 5401.7111 5372.937 3.7131568 0 308 3.7131568 3.7131568 5368.7183 5331.5069 5401.7111 5372.937 3.7131568 0 Loop time of 0.0027709 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71315681904 3.71315681904 3.71315681904 Force two-norm initial, final = 49.4142 49.4142 Force max component initial, final = 28.7042 28.7042 Final line search alpha, max atom move = 2.59564e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 67.73 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.32 Comm | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 7.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.000402 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308 3.7319222 3.7319222 5303.6886 5212.6643 5402.8519 5295.5497 3.7319222 0 309 3.7319222 3.7319222 5303.6886 5212.6643 5402.8519 5295.5497 3.7319222 0 Loop time of 0.00264597 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8204 48.8204 Force max component initial, final = 28.7103 28.7103 Final line search alpha, max atom move = 5.19018e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 68.22 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 10.46 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.40 Other | | 0.0003982 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309 3.7469226 3.7469226 5332.1356 5257.648 5405.7423 5333.0165 3.7469226 0 310 3.7469226 3.7469226 5332.1356 5257.648 5405.7423 5333.0165 3.7469226 0 Loop time of 0.00262213 on 1 procs for 1 steps with 116 atoms 152.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74692260436 3.74692260436 3.74692260436 Force two-norm initial, final = 49.08 49.08 Force max component initial, final = 28.7256 28.7256 Final line search alpha, max atom move = 5.18741e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 68.26 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.71 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.33 Other | | 0.0003994 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310 3.7544419 3.7544419 5375.8485 5327.9748 5407.9373 5391.6332 3.7544419 0 311 3.7544419 3.7544419 5375.8485 5327.9748 5407.9373 5391.6332 3.7544419 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75444188932 3.75444188932 3.75444188932 Force two-norm initial, final = 49.4802 49.4802 Force max component initial, final = 28.7373 28.7373 Final line search alpha, max atom move = 2.59265e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 67.76 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.53 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004241 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311 3.7505853 3.7505853 5352.5362 5290.6698 5406.787 5360.1517 3.7505853 0 312 3.7505853 3.7505853 5352.5362 5290.6698 5406.787 5360.1517 3.7505853 0 Loop time of 0.00387192 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 = 3.75058533614 3.75058533614 3.75058533614 Force two-norm initial, final = 49.2666 49.2666 Force max component initial, final = 28.7312 28.7312 Final line search alpha, max atom move = 2.5932e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 70.60 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 7.31 Comm | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.33 Other | | 0.0006311 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312 3.7373751 3.7373751 5303.0881 5210.5203 5403.6393 5295.1047 3.7373751 0 313 3.7373751 3.7373751 5303.0881 5210.5203 5403.6393 5295.1047 3.7373751 0 Loop time of 0.00308704 on 1 procs for 1 steps with 116 atoms 129.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73737507391 3.73737507391 3.73737507391 Force two-norm initial, final = 48.815 48.815 Force max component initial, final = 28.7145 28.7145 Final line search alpha, max atom move = 5.18943e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 65.38 Neigh | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 13.63 Comm | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.34 Other | | 0.0004675 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313 3.720236 3.720236 5339.8803 5278.6553 5401.9712 5339.0143 3.720236 0 314 3.720236 3.720236 5339.8803 5278.6553 5401.9712 5339.0143 3.720236 0 Loop time of 0.00349212 on 1 procs for 1 steps with 116 atoms 114.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7202360145 3.7202360145 3.7202360145 Force two-norm initial, final = 49.1503 49.1503 Force max component initial, final = 28.7056 28.7056 Final line search alpha, max atom move = 2.59551e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024345 | 0.0024345 | 0.0024345 | 0.0 | 69.71 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 8.12 Comm | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.26 Other | | 0.0005715 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314 3.6985283 3.6985283 5396.7932 5386.8061 5400.3646 5403.2087 3.6985283 0 315 3.6985283 3.6985283 5396.7932 5386.8061 5400.3646 5403.2087 3.6985283 0 Loop time of 0.00414991 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 = 3.69852833654 3.69852833654 3.69852833654 Force two-norm initial, final = 49.672 49.672 Force max component initial, final = 28.7122 28.7122 Final line search alpha, max atom move = 2.59492e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027664 | 0.0027664 | 0.0027664 | 0.0 | 66.66 Neigh | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 10.00 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.28 Other | | 0.0007112 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315 3.6905733 3.6905733 5383.5073 5368.8115 5397.6901 5384.0204 3.6905733 0 316 3.6905733 3.6905733 5383.5073 5368.8115 5397.6901 5384.0204 3.6905733 0 Loop time of 0.00454617 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 = 3.69057329465 3.69057329465 3.69057329465 Force two-norm initial, final = 49.5498 49.5498 Force max component initial, final = 28.6829 28.6829 Final line search alpha, max atom move = 2.59757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003016 | 0.003016 | 0.003016 | 0.0 | 66.34 Neigh | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 10.56 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0007839 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316 3.6824616 3.6824616 5382.4664 5372.5415 5396.5419 5378.3157 3.6824616 0 317 3.6824616 3.6824616 5382.4664 5372.5415 5396.5419 5378.3157 3.6824616 0 Loop time of 0.00437999 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 = 3.68246164156 3.68246164156 3.68246164156 Force two-norm initial, final = 49.5401 49.5401 Force max component initial, final = 28.6768 28.6768 Final line search alpha, max atom move = 2.59813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028977 | 0.0028977 | 0.0028977 | 0.0 | 66.16 Neigh | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 11.12 Comm | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.32 Other | | 0.0007427 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317 3.6694275 3.6694275 5381.6311 5375.9621 5395.8354 5373.0958 3.6694275 0 318 3.6694275 3.6694275 5381.6311 5375.9621 5395.8354 5373.0958 3.6694275 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66942753294 3.66942753294 3.66942753294 Force two-norm initial, final = 49.5325 49.5325 Force max component initial, final = 28.673 28.673 Final line search alpha, max atom move = 2.59847e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 67.49 Neigh | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 10.68 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004413 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318 3.6594291 3.6594291 5395.7226 5394.2162 5395.8923 5397.0592 3.6594291 0 319 3.6594291 3.6594291 5395.7226 5394.2162 5395.8923 5397.0592 3.6594291 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6594290902 3.6594290902 3.6594290902 Force two-norm initial, final = 49.6621 49.6621 Force max component initial, final = 28.6795 28.6795 Final line search alpha, max atom move = 2.59788e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 68.51 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.28 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004158 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319 3.6595351 3.6595351 5425.1365 5424.0833 5396.8705 5454.4557 3.6595351 0 320 3.6595351 3.6595351 5425.1365 5424.0833 5396.8705 5454.4557 3.6595351 0 Loop time of 0.00437307 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 = 3.65953505618 3.65953505618 3.65953505618 Force two-norm initial, final = 49.9333 49.9333 Force max component initial, final = 28.9845 28.9845 Final line search alpha, max atom move = 2.57054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030344 | 0.0030344 | 0.0030344 | 0.0 | 69.39 Neigh | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 7.59 Comm | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 6.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.30 Other | | 0.0007284 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320 3.6710886 3.6710886 5458.0256 5449.0711 5413.9307 5511.0749 3.6710886 0 321 3.6710886 3.6710886 5458.0256 5449.0711 5413.9307 5511.0749 3.6710886 0 Loop time of 0.00269699 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6710885995 3.6710885995 3.6710885995 Force two-norm initial, final = 50.2369 50.2369 Force max component initial, final = 29.2854 29.2854 Final line search alpha, max atom move = 2.54413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 68.28 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.41 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004051 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321 3.6861114 3.6861114 5452.1747 5447.5756 5404.4647 5504.4837 3.6861114 0 322 3.6861114 3.6861114 5452.1747 5447.5756 5404.4647 5504.4837 3.6861114 0 Loop time of 0.00412297 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 = 3.686111416 3.686111416 3.686111416 Force two-norm initial, final = 50.1831 50.1831 Force max component initial, final = 29.2504 29.2504 Final line search alpha, max atom move = 2.54718e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 68.67 Neigh | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 9.19 Comm | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.32 Other | | 0.0006826 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322 3.6930256 3.6930256 5406.0703 5424.9181 5358.8843 5434.4086 3.6930256 0 323 3.6930256 3.6930256 5406.0703 5424.9181 5358.8843 5434.4086 3.6930256 0 Loop time of 0.00453496 on 1 procs for 1 steps with 116 atoms 176.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69302560084 3.69302560084 3.69302560084 Force two-norm initial, final = 49.7583 49.7583 Force max component initial, final = 28.878 28.878 Final line search alpha, max atom move = 2.58002e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030174 | 0.0030174 | 0.0030174 | 0.0 | 66.54 Neigh | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 10.41 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.40 Other | | 0.0007789 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323 3.7005657 3.7005657 5343.2015 5396.3312 5289.8999 5343.3734 3.7005657 0 324 3.7005657 3.7005657 5343.2015 5396.3312 5289.8999 5343.3734 3.7005657 0 Loop time of 0.00449109 on 1 procs for 1 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 = 3.70056565682 3.70056565682 3.70056565682 Force two-norm initial, final = 49.1803 49.1803 Force max component initial, final = 28.6756 28.6756 Final line search alpha, max atom move = 2.59823e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030138 | 0.0030138 | 0.0030138 | 0.0 | 67.11 Neigh | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 10.29 Comm | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.0007553 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324 3.7210327 3.7210327 5307.091 5379.0179 5245.704 5296.5511 3.7210327 0 325 3.7210327 3.7210327 5307.091 5379.0179 5245.704 5296.5511 3.7210327 0 Loop time of 0.00320697 on 1 procs for 1 steps with 116 atoms 124.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72103274252 3.72103274252 3.72103274252 Force two-norm initial, final = 48.849 48.849 Force max component initial, final = 28.5836 28.5836 Final line search alpha, max atom move = 5.21318e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 65.04 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 13.97 Comm | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.33 Other | | 0.0004785 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325 3.7579461 3.7579461 5305.2292 5375.6592 5233.288 5306.7405 3.7579461 0 326 3.7579461 3.7579461 5305.2292 5375.6592 5233.288 5306.7405 3.7579461 0 Loop time of 0.00294018 on 1 procs for 1 steps with 116 atoms 136.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75794612562 3.75794612562 3.75794612562 Force two-norm initial, final = 48.8322 48.8322 Force max component initial, final = 28.5658 28.5658 Final line search alpha, max atom move = 5.21644e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020368 | 0.0020368 | 0.0020368 | 0.0 | 69.28 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 9.79 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.42 Other | | 0.0004375 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326 3.7994695 3.7994695 5322.3001 5378.5558 5242.2901 5346.0543 3.7994695 0 327 3.7994695 3.7994695 5322.3001 5378.5558 5242.2901 5346.0543 3.7994695 0 Loop time of 0.00417089 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 = 3.79946945191 3.79946945191 3.79946945191 Force two-norm initial, final = 48.9892 48.9892 Force max component initial, final = 28.5812 28.5812 Final line search alpha, max atom move = 2.60681e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002799 | 0.002799 | 0.002799 | 0.0 | 67.11 Neigh | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 10.09 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.45 Other | | 0.0006971 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327 3.8328419 3.8328419 5343.9814 5377.9871 5263.1963 5390.761 3.8328419 0 328 3.8328419 3.8328419 5343.9814 5377.9871 5263.1963 5390.761 3.8328419 0 Loop time of 0.00445294 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 = 3.83284188166 3.83284188166 3.83284188166 Force two-norm initial, final = 49.1887 49.1887 Force max component initial, final = 28.646 28.646 Final line search alpha, max atom move = 2.60091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030034 | 0.0030034 | 0.0030034 | 0.0 | 67.45 Neigh | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 9.27 Comm | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.33 Other | | 0.0007544 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328 3.8476494 3.8476494 5350.5873 5361.1927 5276.9469 5413.6224 3.8476494 0 329 3.8476494 3.8476494 5350.5873 5361.1927 5276.9469 5413.6224 3.8476494 0 Loop time of 0.00301099 on 1 procs for 1 steps with 116 atoms 132.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84764939345 3.84764939345 3.84764939345 Force two-norm initial, final = 49.2494 49.2494 Force max component initial, final = 28.7675 28.7675 Final line search alpha, max atom move = 2.58993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 64.53 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 14.42 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.26 Other | | 0.0004604 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329 3.8448255 3.8448255 5336.5839 5323.5792 5270.1227 5416.0498 3.8448255 0 330 3.8448255 3.8448255 5336.5839 5323.5792 5270.1227 5416.0498 3.8448255 0 Loop time of 0.00266314 on 1 procs for 1 steps with 116 atoms 150.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84482547267 3.84482547267 3.84482547267 Force two-norm initial, final = 49.1209 49.1209 Force max component initial, final = 28.7804 28.7804 Final line search alpha, max atom move = 5.17753e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 67.70 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.89 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.0003996 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330 3.837323 3.837323 5327.4012 5286.2213 5262.1539 5433.8284 3.837323 0 331 3.837323 3.837323 5327.4012 5286.2213 5262.1539 5433.8284 3.837323 0 Loop time of 0.00262308 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83732303394 3.83732303394 3.83732303394 Force two-norm initial, final = 49.0382 49.0382 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 5.16059e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 68.11 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.87 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.23 Other | | 0.0004001 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331 3.8318439 3.8318439 5371.6885 5301.4559 5291.1831 5522.4266 3.8318439 0 332 3.8318439 3.8318439 5371.6885 5301.4559 5291.1831 5522.4266 3.8318439 0 Loop time of 0.00263596 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83184385353 3.83184385353 3.83184385353 Force two-norm initial, final = 49.4507 49.4507 Force max component initial, final = 29.3457 29.3457 Final line search alpha, max atom move = 5.0778e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 68.26 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.77 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.45 Other | | 0.0003941 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332 3.8200859 3.8200859 5450.869 5360.6235 5344.5585 5647.4249 3.8200859 0 333 3.8200859 3.8200859 5450.869 5360.6235 5344.5585 5647.4249 3.8200859 0 Loop time of 0.00271702 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82008594741 3.82008594741 3.82008594741 Force two-norm initial, final = 50.1865 50.1865 Force max component initial, final = 30.0099 30.0099 Final line search alpha, max atom move = 2.48271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 67.36 Neigh | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 11.37 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004153 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333 3.8264365 3.8264365 5466.9455 5361.3135 5356.2571 5683.2659 3.8264365 0 334 3.8264365 3.8264365 5466.9455 5361.3135 5356.2571 5683.2659 3.8264365 0 Loop time of 0.00279903 on 1 procs for 1 steps with 116 atoms 142.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82643653897 3.82643653897 3.82643653897 Force two-norm initial, final = 50.338 50.338 Force max component initial, final = 30.2004 30.2004 Final line search alpha, max atom move = 2.46705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 67.96 Neigh | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 10.96 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004256 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334 3.8538638 3.8538638 5341.4131 5169.8336 5317.3732 5537.0325 3.8538638 0 335 3.8538638 3.8538638 5341.4131 5169.8336 5317.3732 5537.0325 3.8538638 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85386381605 3.85386381605 3.85386381605 Force two-norm initial, final = 49.182 49.182 Force max component initial, final = 29.4233 29.4233 Final line search alpha, max atom move = 5.06441e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 68.72 Neigh | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 10.81 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.000396 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335 3.8588052 3.8588052 5314.095 5128.2983 5310.0206 5503.9663 3.8588052 0 336 3.8588052 3.8588052 5314.095 5128.2983 5310.0206 5503.9663 3.8588052 0 Loop time of 0.00276399 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85880524342 3.85880524342 3.85880524342 Force two-norm initial, final = 48.9312 48.9312 Force max component initial, final = 29.2476 29.2476 Final line search alpha, max atom move = 5.09483e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 68.63 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.27 Comm | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004096 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336 3.8351197 3.8351197 5430.6241 5305.9496 5342.9327 5642.9901 3.8351197 0 337 3.8351197 3.8351197 5430.6241 5305.9496 5342.9327 5642.9901 3.8351197 0 Loop time of 0.00442696 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 = 3.83511968804 3.83511968804 3.83511968804 Force two-norm initial, final = 50.0031 50.0031 Force max component initial, final = 29.9864 29.9864 Final line search alpha, max atom move = 4.96931e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 67.26 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.32 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007367 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337 3.8181959 3.8181959 5476.9113 5388.5378 5357.0089 5685.1872 3.8181959 0 338 3.8181959 3.8181959 5476.9113 5388.5378 5357.0089 5685.1872 3.8181959 0 Loop time of 0.00354195 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 = 3.81819587056 3.81819587056 3.81819587056 Force two-norm initial, final = 50.4284 50.4284 Force max component initial, final = 30.2106 30.2106 Final line search alpha, max atom move = 2.46621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023055 | 0.0023055 | 0.0023055 | 0.0 | 65.09 Neigh | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 13.39 Comm | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 5.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.44 Other | | 0.0005624 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338 3.8290292 3.8290292 5398.6984 5320.6043 5309.473 5566.0179 3.8290292 0 339 3.8290292 3.8290292 5398.6984 5320.6043 5309.473 5566.0179 3.8290292 0 Loop time of 0.00268888 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82902917262 3.82902917262 3.82902917262 Force two-norm initial, final = 49.7016 49.7016 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03803e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 68.36 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.52 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004036 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339 3.835564 3.835564 5336.2885 5284.9876 5267.6282 5456.2496 3.835564 0 340 3.835564 3.835564 5336.2885 5284.9876 5267.6282 5456.2496 3.835564 0 Loop time of 0.00263691 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83556398436 3.83556398436 3.83556398436 Force two-norm initial, final = 49.1213 49.1213 Force max component initial, final = 28.994 28.994 Final line search alpha, max atom move = 5.13939e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00179 | 0.00179 | 0.00179 | 0.0 | 67.88 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 11.18 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.000397 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340 3.8421739 3.8421739 5328.3978 5306.7494 5264.0335 5414.4106 3.8421739 0 341 3.8421739 3.8421739 5328.3978 5306.7494 5264.0335 5414.4106 3.8421739 0 Loop time of 0.00265193 on 1 procs for 1 steps with 116 atoms 150.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8421738786 3.8421738786 3.8421738786 Force two-norm initial, final = 49.0459 49.0459 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 5.1791e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001802 | 0.001802 | 0.001802 | 0.0 | 67.95 Neigh | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 11.26 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0003955 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341 3.8480731 3.8480731 5347.8489 5350.8857 5276.8434 5415.8177 3.8480731 0 342 3.8480731 3.8480731 5347.8489 5350.8857 5276.8434 5415.8177 3.8480731 0 Loop time of 0.00387502 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 = 3.84807305356 3.84807305356 3.84807305356 Force two-norm initial, final = 49.2242 49.2242 Force max component initial, final = 28.7792 28.7792 Final line search alpha, max atom move = 2.58888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002743 | 0.002743 | 0.002743 | 0.0 | 70.79 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 7.20 Comm | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 5.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.45 Other | | 0.0006373 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342 3.8402293 3.8402293 5349.3897 5375.0249 5270.1649 5402.9794 3.8402293 0 343 3.8402293 3.8402293 5349.3897 5375.0249 5270.1649 5402.9794 3.8402293 0 Loop time of 0.004179 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 = 3.84022930139 3.84022930139 3.84022930139 Force two-norm initial, final = 49.2384 49.2384 Force max component initial, final = 28.711 28.711 Final line search alpha, max atom move = 2.59503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 63.77 Neigh | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 13.97 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.33 Other | | 0.000668 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343 3.8120782 3.8120782 5329.4287 5379.0308 5248.3332 5360.9219 3.8120782 0 344 3.8120782 3.8120782 5329.4287 5379.0308 5248.3332 5360.9219 3.8120782 0 Loop time of 0.00455403 on 1 procs for 1 steps with 116 atoms 175.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8120782292 3.8120782292 3.8120782292 Force two-norm initial, final = 49.0548 49.0548 Force max component initial, final = 28.5837 28.5837 Final line search alpha, max atom move = 2.60658e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003026 | 0.003026 | 0.003026 | 0.0 | 66.45 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 9.77 Comm | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.44 Other | | 0.0008125 | | | 17.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344 3.7719625 3.7719625 5309.8786 5376.6434 5234.5127 5318.4797 3.7719625 0 345 3.7719625 3.7719625 5309.8786 5376.6434 5234.5127 5318.4797 3.7719625 0 Loop time of 0.00371814 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 = 3.77196247943 3.77196247943 3.77196247943 Force two-norm initial, final = 48.875 48.875 Force max component initial, final = 28.571 28.571 Final line search alpha, max atom move = 5.21548e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 64.71 Neigh | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 12.59 Comm | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.42 Other | | 0.0006139 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345 3.7319222 3.7319222 5303.6886 5376.8411 5238.6751 5295.5497 3.7319222 0 346 3.7319222 3.7319222 5303.6886 5376.8411 5238.6751 5295.5497 3.7319222 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8179 48.8179 Force max component initial, final = 28.5721 28.5721 Final line search alpha, max atom move = 5.21529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 68.49 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.12 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004239 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346 3.7055052 3.7055052 5327.2928 5389.0103 5271.3588 5321.5093 3.7055052 0 347 3.7055052 3.7055052 5327.2928 5389.0103 5271.3588 5321.5093 3.7055052 0 Loop time of 0.00451803 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 = 3.70550524452 3.70550524452 3.70550524452 Force two-norm initial, final = 49.0343 49.0343 Force max component initial, final = 28.6367 28.6367 Final line search alpha, max atom move = 2.60176e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030475 | 0.0030475 | 0.0030475 | 0.0 | 67.45 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 9.89 Comm | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.0007617 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347 3.6947232 3.6947232 5385.3952 5415.3638 5336.9743 5403.8473 3.6947232 0 348 3.6947232 3.6947232 5385.3952 5415.3638 5336.9743 5403.8473 3.6947232 0 Loop time of 0.00450206 on 1 procs for 1 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 = 3.69472316633 3.69472316633 3.69472316633 Force two-norm initial, final = 49.568 49.568 Force max component initial, final = 28.7768 28.7768 Final line search alpha, max atom move = 2.5891e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029602 | 0.0029602 | 0.0029602 | 0.0 | 65.75 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.15 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0008199 | | | 18.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348 3.6892759 3.6892759 5439.843 5441.2498 5392.8366 5485.4426 3.6892759 0 349 3.6892759 3.6892759 5439.843 5441.2498 5392.8366 5485.4426 3.6892759 0 Loop time of 0.00449014 on 1 procs for 1 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 = 3.68927590066 3.68927590066 3.68927590066 Force two-norm initial, final = 50.0694 50.0694 Force max component initial, final = 29.1492 29.1492 Final line search alpha, max atom move = 2.55602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030177 | 0.0030177 | 0.0030177 | 0.0 | 67.21 Neigh | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 10.05 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.39 Other | | 0.000756 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349 3.6765861 3.6765861 5461.4969 5451.7328 5415.3695 5517.3882 3.6765861 0 350 3.6765861 3.6765861 5461.4969 5451.7328 5415.3695 5517.3882 3.6765861 0 Loop time of 0.00403094 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 = 3.67658606136 3.67658606136 3.67658606136 Force two-norm initial, final = 50.2691 50.2691 Force max component initial, final = 29.3189 29.3189 Final line search alpha, max atom move = 2.54122e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026755 | 0.0026755 | 0.0026755 | 0.0 | 66.37 Neigh | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 10.64 Comm | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.28 Other | | 0.0006936 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350 3.6619351 3.6619351 5434.3459 5432.6241 5397.109 5473.3047 3.6619351 0 351 3.6619351 3.6619351 5434.3459 5432.6241 5397.109 5473.3047 3.6619351 0 Loop time of 0.00269198 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66193510538 3.66193510538 3.66193510538 Force two-norm initial, final = 50.0184 50.0184 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 67.88 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.36 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.46 Other | | 0.0004175 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 352 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.7385 49.7385 Force max component initial, final = 28.7626 28.7626 Final line search alpha, max atom move = 2.59037e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 67.17 Neigh | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 10.98 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004339 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 353 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 Loop time of 0.00280094 on 1 procs for 1 steps with 116 atoms 142.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6673 49.6673 Force max component initial, final = 28.71 28.71 Final line search alpha, max atom move = 2.59512e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 67.67 Neigh | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 11.24 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.34 Other | | 0.0004232 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353 3.6754267 3.6754267 5384.015 5379.3944 5393.0591 5379.5914 3.6754267 0 354 3.6754267 3.6754267 5384.015 5379.3944 5393.0591 5379.5914 3.6754267 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6754266657 3.6754266657 3.6754266657 Force two-norm initial, final = 49.5543 49.5543 Force max component initial, final = 28.6582 28.6582 Final line search alpha, max atom move = 2.5998e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001826 | 0.001826 | 0.001826 | 0.0 | 66.88 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.77 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004456 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354 3.6914131 3.6914131 5384.3708 5373.9804 5394.5911 5384.5411 3.6914131 0 355 3.6914131 3.6914131 5384.3708 5373.9804 5394.5911 5384.5411 3.6914131 0 Loop time of 0.00269008 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69141310319 3.69141310319 3.69141310319 Force two-norm initial, final = 49.5576 49.5576 Force max component initial, final = 28.6664 28.6664 Final line search alpha, max atom move = 2.59906e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 68.00 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.56 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.59 Other | | 0.0004156 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355 3.7042753 3.7042753 5386.8995 5370.8352 5396.1457 5393.7174 3.7042753 0 356 3.7042753 3.7042753 5386.8995 5370.8352 5396.1457 5393.7174 3.7042753 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70427528005 3.70427528005 3.70427528005 Force two-norm initial, final = 49.581 49.581 Force max component initial, final = 28.6747 28.6747 Final line search alpha, max atom move = 2.59832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 67.26 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.78 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004423 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356 3.7087229 3.7087229 5397.16 5381.8671 5398.2538 5411.3592 3.7087229 0 357 3.7087229 3.7087229 5397.16 5381.8671 5398.2538 5411.3592 3.7087229 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70872288789 3.70872288789 3.70872288789 Force two-norm initial, final = 49.6754 49.6754 Force max component initial, final = 28.7555 28.7555 Final line search alpha, max atom move = 2.59101e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 68.04 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 10.96 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.51 Other | | 0.000406 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357 3.7288528 3.7288528 5377.9807 5341.3815 5398.944 5393.6165 3.7288528 0 358 3.7288528 3.7288528 5377.9807 5341.3815 5398.944 5393.6165 3.7288528 0 Loop time of 0.00316286 on 1 procs for 1 steps with 116 atoms 126.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72885283971 3.72885283971 3.72885283971 Force two-norm initial, final = 49.4993 49.4993 Force max component initial, final = 28.6895 28.6895 Final line search alpha, max atom move = 2.59697e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 64.39 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 14.29 Comm | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.35 Other | | 0.0004733 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358 3.7514164 3.7514164 5309.0232 5218.146 5397.497 5311.4265 3.7514164 0 359 3.7514164 3.7514164 5309.0232 5218.146 5397.497 5311.4265 3.7514164 0 Loop time of 0.00340486 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 = 3.75141638295 3.75141638295 3.75141638295 Force two-norm initial, final = 48.8688 48.8688 Force max component initial, final = 28.6818 28.6818 Final line search alpha, max atom move = 5.19533e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023153 | 0.0023153 | 0.0023153 | 0.0 | 68.00 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 8.52 Comm | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.38 Other | | 0.0005267 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359 3.7689605 3.7689605 5328.2622 5249.3039 5399.1649 5336.3178 3.7689605 0 360 3.7689605 3.7689605 5328.2622 5249.3039 5399.1649 5336.3178 3.7689605 0 Loop time of 0.00438499 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 = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.0445 49.0445 Force max component initial, final = 28.6907 28.6907 Final line search alpha, max atom move = 5.19373e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029035 | 0.0029035 | 0.0029035 | 0.0 | 66.21 Neigh | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 10.99 Comm | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.29 Other | | 0.0007422 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360 3.7772178 3.7772178 5372.883 5321.7457 5401.3919 5395.5114 3.7772178 0 361 3.7772178 3.7772178 5372.883 5321.7457 5401.3919 5395.5114 3.7772178 0 Loop time of 0.00456786 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 = 3.7772177732 3.7772177732 3.7772177732 Force two-norm initial, final = 49.453 49.453 Force max component initial, final = 28.7025 28.7025 Final line search alpha, max atom move = 2.59579e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030777 | 0.0030777 | 0.0030777 | 0.0 | 67.38 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 9.81 Comm | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.34 Other | | 0.000756 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361 3.7730347 3.7730347 5349.204 5283.4997 5400.2123 5363.9 3.7730347 0 362 3.7730347 3.7730347 5349.204 5283.4997 5400.2123 5363.9 3.7730347 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77303466845 3.77303466845 3.77303466845 Force two-norm initial, final = 49.236 49.236 Force max component initial, final = 28.6963 28.6963 Final line search alpha, max atom move = 2.59636e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 67.44 Neigh | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 10.84 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004187 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362 3.7579461 3.7579461 5305.2292 5211.2552 5397.692 5306.7405 3.7579461 0 363 3.7579461 3.7579461 5305.2292 5211.2552 5397.692 5306.7405 3.7579461 0 Loop time of 0.00265408 on 1 procs for 1 steps with 116 atoms 150.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75794612562 3.75794612562 3.75794612562 Force two-norm initial, final = 48.8343 48.8343 Force max component initial, final = 28.6829 28.6829 Final line search alpha, max atom move = 5.19514e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 68.55 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.70 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.57 Other | | 0.0003889 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363 3.7370175 3.7370175 5351.0172 5292.6693 5398.3261 5362.0563 3.7370175 0 364 3.7370175 3.7370175 5351.0172 5292.6693 5398.3261 5362.0563 3.7370175 0 Loop time of 0.00279403 on 1 procs for 1 steps with 116 atoms 143.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73701747928 3.73701747928 3.73701747928 Force two-norm initial, final = 49.2523 49.2523 Force max component initial, final = 28.6862 28.6862 Final line search alpha, max atom move = 2.59727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 69.02 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.24 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.0004101 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364 3.7135934 3.7135934 5401.4803 5387.3308 5398.9144 5418.1957 3.7135934 0 365 3.7135934 3.7135934 5401.4803 5387.3308 5398.9144 5418.1957 3.7135934 0 Loop time of 0.00279284 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.713593431 3.713593431 3.713593431 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 28.7918 28.7918 Final line search alpha, max atom move = 2.58774e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 68.48 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.24 Comm | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004206 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365 3.7065664 3.7065664 5387.4067 5369.0568 5396.7457 5396.4177 3.7065664 0 366 3.7065664 3.7065664 5387.4067 5369.0568 5396.7457 5396.4177 3.7065664 0 Loop time of 0.00269604 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70656637195 3.70656637195 3.70656637195 Force two-norm initial, final = 49.5857 49.5857 Force max component initial, final = 28.6778 28.6778 Final line search alpha, max atom move = 2.59803e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 68.26 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.38 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004146 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366 3.6964026 3.6964026 5385.506 5373.2609 5395.1383 5388.1189 3.6964026 0 367 3.6964026 3.6964026 5385.506 5373.2609 5395.1383 5388.1189 3.6964026 0 Loop time of 0.00279808 on 1 procs for 1 steps with 116 atoms 143.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69640258835 3.69640258835 3.69640258835 Force two-norm initial, final = 49.5681 49.5681 Force max component initial, final = 28.6693 28.6693 Final line search alpha, max atom move = 2.5988e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 68.04 Neigh | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 11.50 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004179 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367 3.6806241 3.6806241 5382.4937 5375.8655 5393.4841 5378.1316 3.6806241 0 368 3.6806241 3.6806241 5382.4937 5375.8655 5393.4841 5378.1316 3.6806241 0 Loop time of 0.00273585 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6806241061 3.6806241061 3.6806241061 Force two-norm initial, final = 49.5404 49.5404 Force max component initial, final = 28.6605 28.6605 Final line search alpha, max atom move = 2.5996e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 68.71 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.34 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004082 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 3.6670789 3.6670789 5392.7191 5391.6793 5392.5427 5393.9355 3.6670789 0 369 3.6670789 3.6670789 5392.7191 5391.6793 5392.5427 5393.9355 3.6670789 0 Loop time of 0.00334787 on 1 procs for 1 steps with 116 atoms 119.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66707888535 3.66707888535 3.66707888535 Force two-norm initial, final = 49.6344 49.6344 Force max component initial, final = 28.6629 28.6629 Final line search alpha, max atom move = 2.59938e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023146 | 0.0023146 | 0.0023146 | 0.0 | 69.14 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 8.49 Comm | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.35 Other | | 0.0005419 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369 3.6671106 3.6671106 5431.2565 5426.4826 5408.8933 5458.3936 3.6671106 0 370 3.6671106 3.6671106 5431.2565 5426.4826 5408.8933 5458.3936 3.6671106 0 Loop time of 0.00348902 on 1 procs for 1 steps with 116 atoms 114.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66711059413 3.66711059413 3.66711059413 Force two-norm initial, final = 49.9895 49.9895 Force max component initial, final = 29.0054 29.0054 Final line search alpha, max atom move = 2.56868e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002317 | 0.002317 | 0.002317 | 0.0 | 66.41 Neigh | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 11.86 Comm | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.40 Other | | 0.0005445 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370 3.6861114 3.6861114 5452.1747 5446.0633 5405.977 5504.4837 3.6861114 0 371 3.6861114 3.6861114 5452.1747 5446.0633 5405.977 5504.4837 3.6861114 0 Loop time of 0.00282216 on 1 procs for 1 steps with 116 atoms 141.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.686111416 3.686111416 3.686111416 Force two-norm initial, final = 50.1831 50.1831 Force max component initial, final = 29.2504 29.2504 Final line search alpha, max atom move = 2.54718e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 69.18 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.02 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.35 Other | | 0.0004258 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 3.7026603 3.7026603 5426.6096 5437.1984 5364.3525 5478.2781 3.7026603 0 372 3.7026603 3.7026603 5426.6096 5437.1984 5364.3525 5478.2781 3.7026603 0 Loop time of 0.00304508 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70266032175 3.70266032175 3.70266032175 Force two-norm initial, final = 49.9483 49.9483 Force max component initial, final = 29.1111 29.1111 Final line search alpha, max atom move = 2.55936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 68.49 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 9.07 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.37 Other | | 0.0005121 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372 3.7057096 3.7057096 5368.7843 5412.5187 5298.2036 5395.6306 3.7057096 0 373 3.7057096 3.7057096 5368.7843 5412.5187 5298.2036 5395.6306 3.7057096 0 Loop time of 0.00451303 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 = 3.70570960751 3.70570960751 3.70570960751 Force two-norm initial, final = 49.4163 49.4163 Force max component initial, final = 28.7617 28.7617 Final line search alpha, max atom move = 2.59046e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030351 | 0.0030351 | 0.0030351 | 0.0 | 67.25 Neigh | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 10.33 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007546 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373 3.7056628 3.7056628 5324.5306 5392.9141 5255.4493 5325.2285 3.7056628 0 374 3.7056628 3.7056628 5324.5306 5392.9141 5255.4493 5325.2285 3.7056628 0 Loop time of 0.00324392 on 1 procs for 1 steps with 116 atoms 123.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70566280668 3.70566280668 3.70566280668 Force two-norm initial, final = 49.0096 49.0096 Force max component initial, final = 28.6575 28.6575 Final line search alpha, max atom move = 5.19975e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 63.50 Neigh | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 14.02 Comm | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.22 Other | | 0.0005314 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 3.7212254 3.7212254 5307.4855 5381.4014 5244.2352 5296.8198 3.7212254 0 375 3.7212254 3.7212254 5307.4855 5381.4014 5244.2352 5296.8198 3.7212254 0 Loop time of 0.00266314 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72122541909 3.72122541909 3.72122541909 Force two-norm initial, final = 48.8528 48.8528 Force max component initial, final = 28.5963 28.5963 Final line search alpha, max atom move = 5.21087e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 68.75 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.43 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0003994 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 3.7553244 3.7553244 5319.3071 5379.0133 5258.9996 5319.9085 3.7553244 0 376 3.7553244 3.7553244 5319.3071 5379.0133 5258.9996 5319.9085 3.7553244 0 Loop time of 0.00266719 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75532440627 3.75532440627 3.75532440627 Force two-norm initial, final = 48.9609 48.9609 Force max component initial, final = 28.5836 28.5836 Final line search alpha, max atom move = 5.21318e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 68.20 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.66 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004008 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376 3.7962173 3.7962173 5349.6321 5382.6174 5290.5212 5375.7576 3.7962173 0 377 3.7962173 3.7962173 5349.6321 5382.6174 5290.5212 5375.7576 3.7962173 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79621725089 3.79621725089 3.79621725089 Force two-norm initial, final = 49.2394 49.2394 Force max component initial, final = 28.6028 28.6028 Final line search alpha, max atom move = 2.60485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 67.42 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.28 Comm | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004268 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377 3.8301271 3.8301271 5367.6248 5377.3213 5309.5854 5415.9676 3.8301271 0 378 3.8301271 3.8301271 5367.6248 5377.3213 5309.5854 5415.9676 3.8301271 0 Loop time of 0.00377607 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 = 3.83012705278 3.83012705278 3.83012705278 Force two-norm initial, final = 49.4051 49.4051 Force max component initial, final = 28.78 28.78 Final line search alpha, max atom move = 2.58881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026133 | 0.0026133 | 0.0026133 | 0.0 | 69.21 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 7.70 Comm | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.39 Other | | 0.0006185 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378 3.8470686 3.8470686 5359.7696 5351.9559 5306.5898 5420.7632 3.8470686 0 379 3.8470686 3.8470686 5359.7696 5351.9559 5306.5898 5420.7632 3.8470686 0 Loop time of 0.00436187 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 = 3.8470686474 3.8470686474 3.8470686474 Force two-norm initial, final = 49.333 49.333 Force max component initial, final = 28.8055 28.8055 Final line search alpha, max atom move = 2.58652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029223 | 0.0029223 | 0.0029223 | 0.0 | 67.00 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 10.95 Comm | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.38 Other | | 0.0007031 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379 3.8427776 3.8427776 5330.8809 5305.4584 5285.6927 5401.4916 3.8427776 0 380 3.8427776 3.8427776 5330.8809 5305.4584 5285.6927 5401.4916 3.8427776 0 Loop time of 0.004215 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 = 3.84277764847 3.84277764847 3.84277764847 Force two-norm initial, final = 49.0675 49.0675 Force max component initial, final = 28.7031 28.7031 Final line search alpha, max atom move = 5.19149e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028064 | 0.0028064 | 0.0028064 | 0.0 | 66.58 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 10.35 Comm | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 6.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.33 Other | | 0.0006871 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 3.8279081 3.8279081 5340.5588 5289.3547 5291.2777 5441.0439 3.8279081 0 381 3.8279081 3.8279081 5340.5588 5289.3547 5291.2777 5441.0439 3.8279081 0 Loop time of 0.00362802 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 = 3.82790814021 3.82790814021 3.82790814021 Force two-norm initial, final = 49.1587 49.1587 Force max component initial, final = 28.9132 28.9132 Final line search alpha, max atom move = 5.15375e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024054 | 0.0024054 | 0.0024054 | 0.0 | 66.30 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 12.10 Comm | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.39 Other | | 0.0005708 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381 3.813099 3.813099 5409.7636 5334.0988 5338.366 5556.8261 3.813099 0 382 3.813099 3.813099 5409.7636 5334.0988 5338.366 5556.8261 3.813099 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81309899093 3.81309899093 3.81309899093 Force two-norm initial, final = 49.8007 49.8007 Force max component initial, final = 29.5285 29.5285 Final line search alpha, max atom move = 2.52318e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 68.05 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.32 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.57 Other | | 0.0004065 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 3.7994436 3.7994436 5478.9039 5392.9882 5379.0737 5664.6497 3.7994436 0 383 3.7994436 3.7994436 5478.9039 5392.9882 5379.0737 5664.6497 3.7994436 0 Loop time of 0.00270391 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79944356304 3.79944356304 3.79944356304 Force two-norm initial, final = 50.4428 50.4428 Force max component initial, final = 30.1015 30.1015 Final line search alpha, max atom move = 2.47516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 68.69 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.25 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004065 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383 3.8200859 3.8200859 5450.869 5339.8823 5365.2997 5647.4249 3.8200859 0 384 3.8200859 3.8200859 5450.869 5339.8823 5365.2997 5647.4249 3.8200859 0 Loop time of 0.00365901 on 1 procs for 1 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 = 3.82008594741 3.82008594741 3.82008594741 Force two-norm initial, final = 50.1866 50.1866 Force max component initial, final = 30.0099 30.0099 Final line search alpha, max atom move = 2.48271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025177 | 0.0025177 | 0.0025177 | 0.0 | 68.81 Neigh | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 9.07 Comm | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.36 Other | | 0.0006008 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384 3.8510601 3.8510601 5340.406 5167.1494 5338.1284 5515.9402 3.8510601 0 385 3.8510601 3.8510601 5340.406 5167.1494 5338.1284 5515.9402 3.8510601 0 Loop time of 0.00267482 on 1 procs for 1 steps with 116 atoms 149.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85106005385 3.85106005385 3.85106005385 Force two-norm initial, final = 49.1705 49.1705 Force max component initial, final = 29.3112 29.3112 Final line search alpha, max atom move = 5.08377e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 67.81 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.57 Comm | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 6.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0003927 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 3.8555779 3.8555779 5313.2979 5126.6538 5331.2809 5481.959 3.8555779 0 386 3.8555779 3.8555779 5313.2979 5126.6538 5331.2809 5481.959 3.8555779 0 Loop time of 0.00375509 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 = 3.85557787833 3.85557787833 3.85557787833 Force two-norm initial, final = 48.9218 48.9218 Force max component initial, final = 29.1307 29.1307 Final line search alpha, max atom move = 5.11529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027742 | 0.0027742 | 0.0027742 | 0.0 | 73.88 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 7.61 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 4.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.33 Other | | 0.0005064 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386 3.8329102 3.8329102 5419.7279 5289.0357 5357.8958 5612.2522 3.8329102 0 387 3.8329102 3.8329102 5419.7279 5289.0357 5357.8958 5612.2522 3.8329102 0 Loop time of 0.00440216 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 = 3.83291017915 3.83291017915 3.83291017915 Force two-norm initial, final = 49.8998 49.8998 Force max component initial, final = 29.823 29.823 Final line search alpha, max atom move = 4.99653e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029171 | 0.0029171 | 0.0029171 | 0.0 | 66.26 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 10.75 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.29 Other | | 0.0007486 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 3.8019755 3.8019755 5490.0982 5403.023 5382.7655 5684.5062 3.8019755 0 388 3.8019755 3.8019755 5490.0982 5403.023 5382.7655 5684.5062 3.8019755 0 Loop time of 0.00456882 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 = 3.80197548129 3.80197548129 3.80197548129 Force two-norm initial, final = 50.5473 50.5473 Force max component initial, final = 30.207 30.207 Final line search alpha, max atom move = 2.46651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030937 | 0.0030937 | 0.0030937 | 0.0 | 67.71 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 9.87 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.000767 | | | 16.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 3.8077348 3.8077348 5436.5535 5354.7928 5356.4242 5598.4435 3.8077348 0 389 3.8077348 3.8077348 5436.5535 5354.7928 5356.4242 5598.4435 3.8077348 0 Loop time of 0.00385809 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 = 3.80773481977 3.80773481977 3.80773481977 Force two-norm initial, final = 50.0493 50.0493 Force max component initial, final = 29.7496 29.7496 Final line search alpha, max atom move = 2.50443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002475 | 0.002475 | 0.002475 | 0.0 | 64.15 Neigh | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 12.10 Comm | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.33 Other | | 0.0006695 | | | 17.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 3.8229082 3.8229082 5357.3037 5297.2382 5302.4308 5472.2419 3.8229082 0 390 3.8229082 3.8229082 5357.3037 5297.2382 5302.4308 5472.2419 3.8229082 0 Loop time of 0.00264287 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82290821923 3.82290821923 3.82290821923 Force two-norm initial, final = 49.3142 49.3142 Force max component initial, final = 29.079 29.079 Final line search alpha, max atom move = 5.12437e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 67.11 Neigh | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 11.70 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.23 Other | | 0.0004051 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 3.838326 3.838326 5327.9486 5294.5884 5283.1337 5406.1236 3.838326 0 391 3.838326 3.838326 5327.9486 5294.5884 5283.1337 5406.1236 3.838326 0 Loop time of 0.00260901 on 1 procs for 1 steps with 116 atoms 153.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83832604984 3.83832604984 3.83832604984 Force two-norm initial, final = 49.0409 49.0409 Force max component initial, final = 28.7277 28.7277 Final line search alpha, max atom move = 5.18704e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 68.16 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 10.61 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0003953 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391 3.8476494 3.8476494 5350.5873 5337.5562 5300.5834 5413.6224 3.8476494 0 392 3.8476494 3.8476494 5350.5873 5337.5562 5300.5834 5413.6224 3.8476494 0 Loop time of 0.00433087 on 1 procs for 1 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 = 3.84764939345 3.84764939345 3.84764939345 Force two-norm initial, final = 49.2485 49.2485 Force max component initial, final = 28.7675 28.7675 Final line search alpha, max atom move = 2.58993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029931 | 0.0029931 | 0.0029931 | 0.0 | 69.11 Neigh | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 7.64 Comm | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.48 Other | | 0.0007224 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392 3.838108 3.838108 5368.0703 5371.3959 5311.0318 5421.7831 3.838108 0 393 3.838108 3.838108 5368.0703 5371.3959 5311.0318 5421.7831 3.838108 0 Loop time of 0.00268292 on 1 procs for 1 steps with 116 atoms 149.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83810795643 3.83810795643 3.83810795643 Force two-norm initial, final = 49.4093 49.4093 Force max component initial, final = 28.8109 28.8109 Final line search alpha, max atom move = 2.58603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 68.34 Neigh | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 10.26 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0004175 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393 3.8088381 3.8088381 5358.3137 5382.7445 5299.329 5392.8678 3.8088381 0 394 3.8088381 3.8088381 5358.3137 5382.7445 5299.329 5392.8678 3.8088381 0 Loop time of 0.00275588 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8088381056 3.8088381056 3.8088381056 Force two-norm initial, final = 49.3193 49.3193 Force max component initial, final = 28.6572 28.6572 Final line search alpha, max atom move = 2.5999e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 67.49 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 11.06 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004201 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394 3.7689605 3.7689605 5328.2622 5379.7883 5268.6805 5336.3178 3.7689605 0 395 3.7689605 3.7689605 5328.2622 5379.7883 5268.6805 5336.3178 3.7689605 0 Loop time of 0.00277185 on 1 procs for 1 steps with 116 atoms 144.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.043 49.043 Force max component initial, final = 28.5877 28.5877 Final line search alpha, max atom move = 2.60622e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 68.85 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.10 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.47 Other | | 0.0004103 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 3.7308884 3.7308884 5308.615 5379.7631 5246.5744 5299.5073 3.7308884 0 396 3.7308884 3.7308884 5308.615 5379.7631 5246.5744 5299.5073 3.7308884 0 Loop time of 0.00265694 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73088835058 3.73088835058 3.73088835058 Force two-norm initial, final = 48.863 48.863 Force max component initial, final = 28.5876 28.5876 Final line search alpha, max atom move = 5.21246e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 67.70 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.41 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0003986 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 3.7086117 3.7086117 5315.4189 5387.9685 5248.3035 5309.9846 3.7086117 0 397 3.7086117 3.7086117 5315.4189 5387.9685 5248.3035 5309.9846 3.7086117 0 Loop time of 0.00439787 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 = 3.70861171543 3.70861171543 3.70861171543 Force two-norm initial, final = 48.9259 48.9259 Force max component initial, final = 28.6312 28.6312 Final line search alpha, max atom move = 5.20452e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029376 | 0.0029376 | 0.0029376 | 0.0 | 66.79 Neigh | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 10.23 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.35 Other | | 0.000752 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 3.7049767 3.7049767 5352.0875 5405.5349 5280.7489 5369.9786 3.7049767 0 398 3.7049767 3.7049767 5352.0875 5405.5349 5280.7489 5369.9786 3.7049767 0 Loop time of 0.00362611 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 = 3.70497665286 3.70497665286 3.70497665286 Force two-norm initial, final = 49.2628 49.2628 Force max component initial, final = 28.7245 28.7245 Final line search alpha, max atom move = 2.5938e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 65.89 Neigh | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 12.30 Comm | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.32 Other | | 0.0005829 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 3.7052474 3.7052474 5408.8675 5429.5595 5342.9266 5454.1163 3.7052474 0 399 3.7052474 3.7052474 5408.8675 5429.5595 5342.9266 5454.1163 3.7052474 0 Loop time of 0.00357103 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 = 3.70524739521 3.70524739521 3.70524739521 Force two-norm initial, final = 49.785 49.785 Force max component initial, final = 28.9827 28.9827 Final line search alpha, max atom move = 2.5707e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022128 | 0.0022128 | 0.0022128 | 0.0 | 61.96 Neigh | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 9.57 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 13.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.41 Other | | 0.0005119 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 3.6927181 3.6927181 5448.4362 5445.7332 5396.0652 5503.5101 3.6927181 0 400 3.6927181 3.6927181 5448.4362 5445.7332 5396.0652 5503.5101 3.6927181 0 Loop time of 0.00451303 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 = 3.69271805379 3.69271805379 3.69271805379 Force two-norm initial, final = 50.1489 50.1489 Force max component initial, final = 29.2452 29.2452 Final line search alpha, max atom move = 2.54763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029967 | 0.0029967 | 0.0029967 | 0.0 | 66.40 Neigh | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 10.20 Comm | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.25 Other | | 0.0007801 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 3.6724259 3.6724259 5443.477 5436.7384 5412.5238 5481.1688 3.6724259 0 401 3.6724259 3.6724259 5443.477 5436.7384 5412.5238 5481.1688 3.6724259 0 Loop time of 0.00449705 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 = 3.67242592307 3.67242592307 3.67242592307 Force two-norm initial, final = 50.1023 50.1023 Force max component initial, final = 29.1265 29.1265 Final line search alpha, max atom move = 2.55801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030138 | 0.0030138 | 0.0030138 | 0.0 | 67.02 Neigh | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 10.23 Comm | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007515 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 402 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 Loop time of 0.00456285 on 1 procs for 1 steps with 116 atoms 175.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6673 49.6673 Force max component initial, final = 28.71 28.71 Final line search alpha, max atom move = 2.59512e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030804 | 0.0030804 | 0.0030804 | 0.0 | 67.51 Neigh | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 9.67 Comm | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.000761 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 403 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 Loop time of 0.00356889 on 1 procs for 1 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 = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7914 49.7914 Force max component initial, final = 28.7912 28.7912 Final line search alpha, max atom move = 2.5878e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 64.93 Neigh | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 12.39 Comm | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.39 Other | | 0.0005906 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403 3.6837129 3.6837129 5383.6486 5378.6583 5389.6436 5382.6438 3.6837129 0 404 3.6837129 3.6837129 5383.6486 5378.6583 5389.6436 5382.6438 3.6837129 0 Loop time of 0.00278592 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68371287815 3.68371287815 3.68371287815 Force two-norm initial, final = 49.551 49.551 Force max component initial, final = 28.6401 28.6401 Final line search alpha, max atom move = 2.60145e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 67.81 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 9.98 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.46 Other | | 0.0004442 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404 3.7042753 3.7042753 5386.8995 5374.8167 5392.1643 5393.7174 3.7042753 0 405 3.7042753 3.7042753 5386.8995 5374.8167 5392.1643 5393.7174 3.7042753 0 Loop time of 0.00271916 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70427528005 3.70427528005 3.70427528005 Force two-norm initial, final = 49.5809 49.5809 Force max component initial, final = 28.6617 28.6617 Final line search alpha, max atom move = 2.59949e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 68.01 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 10.88 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004151 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405 3.7205123 3.7205123 5391.7178 5371.3687 5395.0049 5408.7798 3.7205123 0 406 3.7205123 3.7205123 5391.7178 5371.3687 5395.0049 5408.7798 3.7205123 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72051231632 3.72051231632 3.72051231632 Force two-norm initial, final = 49.6254 49.6254 Force max component initial, final = 28.7418 28.7418 Final line search alpha, max atom move = 2.59225e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 67.01 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.63 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004432 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 3.7250751 3.7250751 5399.0214 5375.745 5397.4036 5423.9156 3.7250751 0 407 3.7250751 3.7250751 5399.0214 5375.745 5397.4036 5423.9156 3.7250751 0 Loop time of 0.00377297 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 = 3.72507512908 3.72507512908 3.72507512908 Force two-norm initial, final = 49.6928 49.6928 Force max component initial, final = 28.8222 28.8222 Final line search alpha, max atom move = 2.58501e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026693 | 0.0026693 | 0.0026693 | 0.0 | 70.75 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 7.53 Comm | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 5.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.37 Other | | 0.0006113 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407 3.7447938 3.7447938 5389.7396 5351.5501 5398.552 5419.1167 3.7447938 0 408 3.7447938 3.7447938 5389.7396 5351.5501 5398.552 5419.1167 3.7447938 0 Loop time of 0.00451398 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 = 3.7447937982 3.7447937982 3.7447937982 Force two-norm initial, final = 49.6077 49.6077 Force max component initial, final = 28.7967 28.7967 Final line search alpha, max atom move = 2.5873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030534 | 0.0030534 | 0.0030534 | 0.0 | 67.64 Neigh | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 9.69 Comm | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007524 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408 3.7714447 3.7714447 5319.5035 5225.7696 5396.1837 5336.5571 3.7714447 0 409 3.7714447 3.7714447 5319.5035 5225.7696 5396.1837 5336.5571 3.7714447 0 Loop time of 0.00439 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 = 3.77144474693 3.77144474693 3.77144474693 Force two-norm initial, final = 48.9649 48.9649 Force max component initial, final = 28.6749 28.6749 Final line search alpha, max atom move = 5.1966e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029311 | 0.0029311 | 0.0029311 | 0.0 | 66.77 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 10.13 Comm | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.47 Other | | 0.0007365 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 3.7917164 3.7917164 5328.9713 5240.9249 5397.238 5348.7511 3.7917164 0 410 3.7917164 3.7917164 5328.9713 5240.9249 5397.238 5348.7511 3.7917164 0 Loop time of 0.003968 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 = 3.79171639329 3.79171639329 3.79171639329 Force two-norm initial, final = 49.0514 49.0514 Force max component initial, final = 28.6805 28.6805 Final line search alpha, max atom move = 2.59779e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026603 | 0.0026603 | 0.0026603 | 0.0 | 67.04 Neigh | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 11.60 Comm | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.36 Other | | 0.0006154 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 3.8007487 3.8007487 5373.5878 5313.57 5399.8038 5407.3898 3.8007487 0 411 3.8007487 3.8007487 5373.5878 5313.57 5399.8038 5407.3898 3.8007487 0 Loop time of 0.00454593 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 = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.4599 49.4599 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030277 | 0.0030277 | 0.0030277 | 0.0 | 66.60 Neigh | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 10.23 Comm | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.46 Other | | 0.0007744 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 3.7962173 3.7962173 5349.6321 5274.709 5398.4297 5375.7576 3.7962173 0 412 3.7962173 3.7962173 5349.6321 5274.709 5398.4297 5375.7576 3.7962173 0 Loop time of 0.00301719 on 1 procs for 1 steps with 116 atoms 132.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79621725089 3.79621725089 3.79621725089 Force two-norm initial, final = 49.2403 49.2403 Force max component initial, final = 28.6868 28.6868 Final line search alpha, max atom move = 2.59722e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 65.14 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 14.26 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.23 Other | | 0.0004497 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 3.7791335 3.7791335 5312.4374 5213.4461 5396.0614 5327.8048 3.7791335 0 413 3.7791335 3.7791335 5312.4374 5213.4461 5396.0614 5327.8048 3.7791335 0 Loop time of 0.00264883 on 1 procs for 1 steps with 116 atoms 151.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77913345094 3.77913345094 3.77913345094 Force two-norm initial, final = 48.9005 48.9005 Force max component initial, final = 28.6742 28.6742 Final line search alpha, max atom move = 5.19671e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 67.88 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.57 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.50 Other | | 0.0003998 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413 3.7540526 3.7540526 5365.9599 5308.1073 5397.8142 5391.9583 3.7540526 0 414 3.7540526 3.7540526 5365.9599 5308.1073 5397.8142 5391.9583 3.7540526 0 Loop time of 0.00274181 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75405263003 3.75405263003 3.75405263003 Force two-norm initial, final = 49.3896 49.3896 Force max component initial, final = 28.6835 28.6835 Final line search alpha, max atom move = 2.59751e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 68.48 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.18 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004194 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414 3.7292134 3.7292134 5406.6856 5386.7159 5398.3412 5434.9997 3.7292134 0 415 3.7292134 3.7292134 5406.6856 5386.7159 5398.3412 5434.9997 3.7292134 0 Loop time of 0.00272584 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72921339691 3.72921339691 3.72921339691 Force two-norm initial, final = 49.7633 49.7633 Force max component initial, final = 28.8811 28.8811 Final line search alpha, max atom move = 2.57974e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001873 | 0.001873 | 0.001873 | 0.0 | 68.71 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.42 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004101 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415 3.723453 3.723453 5392.5118 5369.3923 5395.8022 5412.3408 3.723453 0 416 3.723453 3.723453 5392.5118 5369.3923 5395.8022 5412.3408 3.723453 0 Loop time of 0.00271988 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72345302265 3.72345302265 3.72345302265 Force two-norm initial, final = 49.6328 49.6328 Force max component initial, final = 28.7607 28.7607 Final line search alpha, max atom move = 2.59054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 68.37 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.30 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004056 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416 3.7105657 3.7105657 5388.7907 5374.0262 5393.1475 5399.1983 3.7105657 0 417 3.7105657 3.7105657 5388.7907 5374.0262 5393.1475 5399.1983 3.7105657 0 Loop time of 0.00280309 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71056570106 3.71056570106 3.71056570106 Force two-norm initial, final = 49.5984 49.5984 Force max component initial, final = 28.6909 28.6909 Final line search alpha, max atom move = 2.59685e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 68.95 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.42 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004096 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417 3.6905733 3.6905733 5383.5073 5376.0732 5390.4284 5384.0204 3.6905733 0 418 3.6905733 3.6905733 5383.5073 5376.0732 5390.4284 5384.0204 3.6905733 0 Loop time of 0.00276685 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69057329465 3.69057329465 3.69057329465 Force two-norm initial, final = 49.5497 49.5497 Force max component initial, final = 28.6443 28.6443 Final line search alpha, max atom move = 2.60107e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 68.51 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.22 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004284 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418 3.6741385 3.6741385 5399.9204 5395.4132 5401.1425 5403.2056 3.6741385 0 419 3.6741385 3.6741385 5399.9204 5395.4132 5401.1425 5403.2056 3.6741385 0 Loop time of 0.00276017 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67413846306 3.67413846306 3.67413846306 Force two-norm initial, final = 49.7007 49.7007 Force max component initial, final = 28.7122 28.7122 Final line search alpha, max atom move = 2.59492e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001878 | 0.001878 | 0.001878 | 0.0 | 68.04 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 10.80 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004244 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419 3.678654 3.678654 5422.5307 5420.955 5401.9852 5444.6518 3.678654 0 420 3.678654 3.678654 5422.5307 5420.955 5401.9852 5444.6518 3.678654 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67865399146 3.67865399146 3.67865399146 Force two-norm initial, final = 49.9091 49.9091 Force max component initial, final = 28.9324 28.9324 Final line search alpha, max atom move = 2.57517e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 68.79 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.26 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004165 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420 3.6986272 3.6986272 5418.5193 5429.3458 5365.4358 5460.7764 3.6986272 0 421 3.6986272 3.6986272 5418.5193 5429.3458 5365.4358 5460.7764 3.6986272 0 Loop time of 0.004565 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 = 3.69862718717 3.69862718717 3.69862718717 Force two-norm initial, final = 49.8732 49.8732 Force max component initial, final = 29.0181 29.0181 Final line search alpha, max atom move = 2.56756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003011 | 0.003011 | 0.003011 | 0.0 | 65.96 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 10.47 Comm | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.39 Other | | 0.0007961 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421 3.7140898 3.7140898 5382.7978 5418.0672 5304.3 5426.0262 3.7140898 0 422 3.7140898 3.7140898 5382.7978 5418.0672 5304.3 5426.0262 3.7140898 0 Loop time of 0.00388408 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71408983087 3.71408983087 3.71408983087 Force two-norm initial, final = 49.5457 49.5457 Force max component initial, final = 28.8334 28.8334 Final line search alpha, max atom move = 2.58401e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025742 | 0.0025742 | 0.0025742 | 0.0 | 66.28 Neigh | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 11.96 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.36 Other | | 0.000618 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422 3.7149554 3.7149554 5351.1848 5406.6908 5268.5336 5378.33 3.7149554 0 423 3.7149554 3.7149554 5351.1848 5406.6908 5268.5336 5378.33 3.7149554 0 Loop time of 0.00275111 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71495540728 3.71495540728 3.71495540728 Force two-norm initial, final = 49.2552 49.2552 Force max component initial, final = 28.7307 28.7307 Final line search alpha, max atom move = 2.59325e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001894 | 0.001894 | 0.001894 | 0.0 | 68.84 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.33 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004089 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423 3.7117762 3.7117762 5336.4871 5399.8445 5262.994 5346.6227 3.7117762 0 424 3.7117762 3.7117762 5336.4871 5399.8445 5262.994 5346.6227 3.7117762 0 Loop time of 0.0027051 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71177622866 3.71177622866 3.71177622866 Force two-norm initial, final = 49.1196 49.1196 Force max component initial, final = 28.6943 28.6943 Final line search alpha, max atom move = 2.59654e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 67.84 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.65 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004225 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424 3.7217355 3.7217355 5336.2851 5392.2712 5281.119 5335.4649 3.7217355 0 425 3.7217355 3.7217355 5336.2851 5392.2712 5281.119 5335.4649 3.7217355 0 Loop time of 0.00275183 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72173546435 3.72173546435 3.72173546435 Force two-norm initial, final = 49.1168 49.1168 Force max component initial, final = 28.6541 28.6541 Final line search alpha, max atom move = 2.60018e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 68.39 Neigh | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 10.82 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004108 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425 3.7505853 3.7505853 5352.5362 5387.653 5309.8038 5360.1517 3.7505853 0 426 3.7505853 3.7505853 5352.5362 5387.653 5309.8038 5360.1517 3.7505853 0 Loop time of 0.00283098 on 1 procs for 1 steps with 116 atoms 141.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75058533614 3.75058533614 3.75058533614 Force two-norm initial, final = 49.2655 49.2655 Force max component initial, final = 28.6295 28.6295 Final line search alpha, max atom move = 2.60241e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019517 | 0.0019517 | 0.0019517 | 0.0 | 68.94 Neigh | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 10.60 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.0004158 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426 3.7885722 3.7885722 5370.1909 5383.8538 5329.4641 5397.2547 3.7885722 0 427 3.7885722 3.7885722 5370.1909 5383.8538 5329.4641 5397.2547 3.7885722 0 Loop time of 0.00361586 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 = 3.78857224909 3.78857224909 3.78857224909 Force two-norm initial, final = 49.4278 49.4278 Force max component initial, final = 28.6805 28.6805 Final line search alpha, max atom move = 2.59778e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025406 | 0.0025406 | 0.0025406 | 0.0 | 70.26 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 7.75 Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.40 Other | | 0.0005891 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427 3.8218825 3.8218825 5372.3829 5370.0761 5330.2719 5416.8006 3.8218825 0 428 3.8218825 3.8218825 5372.3829 5370.0761 5330.2719 5416.8006 3.8218825 0 Loop time of 0.0035038 on 1 procs for 1 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 = 3.82188250518 3.82188250518 3.82188250518 Force two-norm initial, final = 49.4483 49.4483 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022905 | 0.0022905 | 0.0022905 | 0.0 | 65.37 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 12.79 Comm | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.28 Other | | 0.0005579 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428 3.8402293 3.8402293 5349.3897 5335.6548 5309.535 5402.9794 3.8402293 0 429 3.8402293 3.8402293 5349.3897 5335.6548 5309.535 5402.9794 3.8402293 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84022930139 3.84022930139 3.84022930139 Force two-norm initial, final = 49.2369 49.2369 Force max component initial, final = 28.711 28.711 Final line search alpha, max atom move = 2.59503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001853 | 0.001853 | 0.001853 | 0.0 | 67.48 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.09 Comm | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 6.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.75 Other | | 0.0004246 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429 3.8358129 3.8358129 5327.6906 5299.1504 5292.4274 5391.4939 3.8358129 0 430 3.8358129 3.8358129 5327.6906 5299.1504 5292.4274 5391.4939 3.8358129 0 Loop time of 0.00272417 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8358128668 3.8358128668 3.8358128668 Force two-norm initial, final = 49.0377 49.0377 Force max component initial, final = 28.6499 28.6499 Final line search alpha, max atom move = 2.60056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 68.58 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.24 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004151 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430 3.8148135 3.8148135 5359.0608 5307.5122 5315.6458 5454.0244 3.8148135 0 431 3.8148135 3.8148135 5359.0608 5307.5122 5315.6458 5454.0244 3.8148135 0 Loop time of 0.0027349 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8148135092 3.8148135092 3.8148135092 Force two-norm initial, final = 49.3285 49.3285 Force max component initial, final = 28.9822 28.9822 Final line search alpha, max atom move = 2.57074e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 67.80 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.53 Comm | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004129 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431 3.7907967 3.7907967 5434.1619 5362.7126 5368.5433 5571.2296 3.7907967 0 432 3.7907967 3.7907967 5434.1619 5362.7126 5368.5433 5571.2296 3.7907967 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79079670202 3.79079670202 3.79079670202 Force two-norm initial, final = 50.0241 50.0241 Force max component initial, final = 29.605 29.605 Final line search alpha, max atom move = 2.51666e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 68.70 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.56 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.65 Other | | 0.0004036 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432 3.7816108 3.7816108 5477.7622 5402.2416 5386.665 5644.3799 3.7816108 0 433 3.7816108 3.7816108 5477.7622 5402.2416 5386.665 5644.3799 3.7816108 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78161077061 3.78161077061 3.78161077061 Force two-norm initial, final = 50.4294 50.4294 Force max component initial, final = 29.9937 29.9937 Final line search alpha, max atom move = 2.48404e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 67.27 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 11.00 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004261 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433 3.816506 3.816506 5433.9896 5326.0897 5368.7477 5607.1314 3.816506 0 434 3.816506 3.816506 5433.9896 5326.0897 5368.7477 5607.1314 3.816506 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81650597324 3.81650597324 3.81650597324 Force two-norm initial, final = 50.0276 50.0276 Force max component initial, final = 29.7958 29.7958 Final line search alpha, max atom move = 2.50055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 68.66 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.20 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004215 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434 3.8457129 3.8457129 5335.579 5172.0797 5346.5189 5488.1384 3.8457129 0 435 3.8457129 3.8457129 5335.579 5172.0797 5346.5189 5488.1384 3.8457129 0 Loop time of 0.00264096 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8457129108 3.8457129108 3.8457129108 Force two-norm initial, final = 49.123 49.123 Force max component initial, final = 29.1635 29.1635 Final line search alpha, max atom move = 5.10953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 66.85 Neigh | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 11.29 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0004175 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435 3.8498419 3.8498419 5313.0594 5138.7456 5341.2962 5459.1366 3.8498419 0 436 3.8498419 3.8498419 5313.0594 5138.7456 5341.2962 5459.1366 3.8498419 0 Loop time of 0.00264287 on 1 procs for 1 steps with 116 atoms 151.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8498418797 3.8498418797 3.8498418797 Force two-norm initial, final = 48.9164 48.9164 Force max component initial, final = 29.0094 29.0094 Final line search alpha, max atom move = 5.13667e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 67.26 Neigh | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 12.00 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.54 Other | | 0.0003886 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436 3.8290292 3.8290292 5398.6984 5269.1655 5360.9118 5566.0179 3.8290292 0 437 3.8290292 3.8290292 5398.6984 5269.1655 5360.9118 5566.0179 3.8290292 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 151.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82902917262 3.82902917262 3.82902917262 Force two-norm initial, final = 49.7028 49.7028 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03803e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 67.76 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.62 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0004134 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437 3.7895188 3.7895188 5472.9688 5392.6826 5381.2358 5644.988 3.7895188 0 438 3.7895188 3.7895188 5472.9688 5392.6826 5381.2358 5644.988 3.7895188 0 Loop time of 0.00278592 on 1 procs for 1 steps with 116 atoms 143.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78951875723 3.78951875723 3.78951875723 Force two-norm initial, final = 50.386 50.386 Force max component initial, final = 29.997 29.997 Final line search alpha, max atom move = 2.48378e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 68.79 Neigh | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 10.77 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004084 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438 3.7842416 3.7842416 5450.7389 5374.6004 5378.8069 5598.8094 3.7842416 0 439 3.7842416 3.7842416 5450.7389 5374.6004 5378.8069 5598.8094 3.7842416 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78424161941 3.78424161941 3.78424161941 Force two-norm initial, final = 50.178 50.178 Force max component initial, final = 29.7516 29.7516 Final line search alpha, max atom move = 2.50426e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 68.44 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.19 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004239 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439 3.8064963 3.8064963 5383.0262 5323.7747 5333.2375 5492.0665 3.8064963 0 440 3.8064963 3.8064963 5383.0262 5323.7747 5333.2375 5492.0665 3.8064963 0 Loop time of 0.00269914 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80649629057 3.80649629057 3.80649629057 Force two-norm initial, final = 49.5504 49.5504 Force max component initial, final = 29.1844 29.1844 Final line search alpha, max atom move = 2.55294e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 68.49 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.37 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004139 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440 3.8299912 3.8299912 5331.7019 5295.9243 5295.4344 5403.747 3.8299912 0 441 3.8299912 3.8299912 5331.7019 5295.9243 5295.4344 5403.747 3.8299912 0 Loop time of 0.00266194 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82999117637 3.82999117637 3.82999117637 Force two-norm initial, final = 49.0751 49.0751 Force max component initial, final = 28.715 28.715 Final line search alpha, max atom move = 5.18932e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 66.82 Neigh | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 11.88 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0004032 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441 3.8413982 3.8413982 5337.709 5320.2906 5299.8779 5392.9586 3.8413982 0 442 3.8413982 3.8413982 5337.709 5320.2906 5299.8779 5392.9586 3.8413982 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 145.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84139815388 3.84139815388 3.84139815388 Force two-norm initial, final = 49.1295 49.1295 Force max component initial, final = 28.6577 28.6577 Final line search alpha, max atom move = 2.59985e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 68.49 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.68 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004096 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442 3.8301271 3.8301271 5367.6248 5361.1674 5325.7392 5415.9676 3.8301271 0 443 3.8301271 3.8301271 5367.6248 5361.1674 5325.7392 5415.9676 3.8301271 0 Loop time of 0.00277781 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83012705278 3.83012705278 3.83012705278 Force two-norm initial, final = 49.4046 49.4046 Force max component initial, final = 28.78 28.78 Final line search alpha, max atom move = 2.58881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 69.08 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.12 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004165 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443 3.8007487 3.8007487 5373.5878 5381.2351 5332.1387 5407.3898 3.8007487 0 444 3.8007487 3.8007487 5373.5878 5381.2351 5332.1387 5407.3898 3.8007487 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.4592 49.4592 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 67.37 Neigh | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 10.32 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.68 Other | | 0.0004301 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444 3.7629866 3.7629866 5358.7916 5386.4402 5317.7973 5372.1372 3.7629866 0 445 3.7629866 3.7629866 5358.7916 5386.4402 5317.7973 5372.1372 3.7629866 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76298657886 3.76298657886 3.76298657886 Force two-norm initial, final = 49.3229 49.3229 Force max component initial, final = 28.6231 28.6231 Final line search alpha, max atom move = 2.603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 68.52 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.40 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-06 | 4.2915e-06 | 4.2915e-06 | 0.0 | 0.16 Other | | 0.0004182 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445 3.7294357 3.7294357 5340.8097 5390.4804 5291.4277 5340.5211 3.7294357 0 446 3.7294357 3.7294357 5340.8097 5390.4804 5291.4277 5340.5211 3.7294357 0 Loop time of 0.00269914 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72943566475 3.72943566475 3.72943566475 Force two-norm initial, final = 49.1581 49.1581 Force max component initial, final = 28.6445 28.6445 Final line search alpha, max atom move = 2.60105e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 68.61 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.26 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004101 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446 3.7129781 3.7129781 5334.1728 5397.1392 5266.4158 5338.9636 3.7129781 0 447 3.7129781 3.7129781 5334.1728 5397.1392 5266.4158 5338.9636 3.7129781 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71297811397 3.71297811397 3.71297811397 Force two-norm initial, final = 49.0981 49.0981 Force max component initial, final = 28.6799 28.6799 Final line search alpha, max atom move = 2.59784e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 66.75 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.26 Comm | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 7.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004196 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447 3.7133779 3.7133779 5344.2798 5404.0647 5263.4228 5365.3518 3.7133779 0 448 3.7133779 3.7133779 5344.2798 5404.0647 5263.4228 5365.3518 3.7133779 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71337785593 3.71337785593 3.71337785593 Force two-norm initial, final = 49.1916 49.1916 Force max component initial, final = 28.7167 28.7167 Final line search alpha, max atom move = 2.59451e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 66.86 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.87 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004492 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448 3.7159302 3.7159302 5371.2496 5414.1297 5288.9003 5410.7189 3.7159302 0 449 3.7159302 3.7159302 5371.2496 5414.1297 5288.9003 5410.7189 3.7159302 0 Loop time of 0.00274801 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71593022327 3.71593022327 3.71593022327 Force two-norm initial, final = 49.4397 49.4397 Force max component initial, final = 28.7702 28.7702 Final line search alpha, max atom move = 2.58969e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 67.24 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 10.18 Comm | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 6.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004375 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449 3.7052474 3.7052474 5408.8675 5426.7856 5345.7005 5454.1163 3.7052474 0 450 3.7052474 3.7052474 5408.8675 5426.7856 5345.7005 5454.1163 3.7052474 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70524739521 3.70524739521 3.70524739521 Force two-norm initial, final = 49.7849 49.7849 Force max component initial, final = 28.9827 28.9827 Final line search alpha, max atom move = 2.5707e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001802 | 0.001802 | 0.001802 | 0.0 | 67.24 Neigh | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 10.21 Comm | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 6.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004163 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450 3.684437 3.684437 5425.6795 5426.939 5393.7875 5456.3119 3.684437 0 451 3.684437 3.684437 5425.6795 5426.939 5393.7875 5456.3119 3.684437 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68443699048 3.68443699048 3.68443699048 Force two-norm initial, final = 49.9384 49.9384 Force max component initial, final = 28.9944 28.9944 Final line search alpha, max atom move = 2.56966e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 68.69 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.40 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004129 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 452 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7914 49.7914 Force max component initial, final = 28.7912 28.7912 Final line search alpha, max atom move = 2.5878e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 67.69 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.45 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004361 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 453 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.6878 49.6878 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59417e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 68.02 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.56 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.000417 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453 3.693227 3.693227 5395.2426 5386.3844 5399.2168 5400.1267 3.693227 0 454 3.693227 3.693227 5395.2426 5386.3844 5399.2168 5400.1267 3.693227 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69322704 3.69322704 3.69322704 Force two-norm initial, final = 49.6577 49.6577 Force max component initial, final = 28.6958 28.6958 Final line search alpha, max atom move = 2.5964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 68.57 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.37 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.46 Other | | 0.0004079 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454 3.7157689 3.7157689 5390.3128 5375.8312 5389.1187 5405.9884 3.7157689 0 455 3.7157689 3.7157689 5390.3128 5375.8312 5389.1187 5405.9884 3.7157689 0 Loop time of 0.00415897 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 = 3.71576889946 3.71576889946 3.71576889946 Force two-norm initial, final = 49.6124 49.6124 Force max component initial, final = 28.727 28.727 Final line search alpha, max atom move = 2.59359e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027921 | 0.0027921 | 0.0027921 | 0.0 | 67.13 Neigh | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 9.88 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.32 Other | | 0.0007076 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455 3.7351497 3.7351497 5395.5899 5371.7485 5392.4297 5422.5914 3.7351497 0 456 3.7351497 3.7351497 5395.5899 5371.7485 5392.4297 5422.5914 3.7351497 0 Loop time of 0.00271702 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73514968793 3.73514968793 3.73514968793 Force two-norm initial, final = 49.6612 49.6612 Force max component initial, final = 28.8152 28.8152 Final line search alpha, max atom move = 2.58564e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 68.65 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.37 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004094 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456 3.7395803 3.7395803 5398.4144 5367.1415 5394.8758 5433.2257 3.7395803 0 457 3.7395803 3.7395803 5398.4144 5367.1415 5394.8758 5433.2257 3.7395803 0 Loop time of 0.00278902 on 1 procs for 1 steps with 116 atoms 143.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73958025343 3.73958025343 3.73958025343 Force two-norm initial, final = 49.6875 49.6875 Force max component initial, final = 28.8717 28.8717 Final line search alpha, max atom move = 2.58058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 68.13 Neigh | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 11.30 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.38 Other | | 0.0004079 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457 3.7581912 3.7581912 5400.2874 5361.3639 5396.7749 5442.7233 3.7581912 0 458 3.7581912 3.7581912 5400.2874 5361.3639 5396.7749 5442.7233 3.7581912 0 Loop time of 0.00275517 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75819119189 3.75819119189 3.75819119189 Force two-norm initial, final = 49.705 49.705 Force max component initial, final = 28.9222 28.9222 Final line search alpha, max atom move = 2.57608e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 67.32 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.34 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004554 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458 3.7890154 3.7890154 5330.6793 5236.0318 5393.6945 5362.3117 3.7890154 0 459 3.7890154 3.7890154 5330.6793 5236.0318 5393.6945 5362.3117 3.7890154 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78901535645 3.78901535645 3.78901535645 Force two-norm initial, final = 49.0674 49.0674 Force max component initial, final = 28.6616 28.6616 Final line search alpha, max atom move = 2.5995e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 68.63 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.47 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004108 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459 3.8120782 3.8120782 5329.4287 5233.1387 5394.2253 5360.9219 3.8120782 0 460 3.8120782 3.8120782 5329.4287 5233.1387 5394.2253 5360.9219 3.8120782 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8120782292 3.8120782292 3.8120782292 Force two-norm initial, final = 49.0561 49.0561 Force max component initial, final = 28.6644 28.6644 Final line search alpha, max atom move = 2.59924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 67.85 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.40 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004325 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 3.8218825 3.8218825 5372.3829 5303.0618 5397.2862 5416.8006 3.8218825 0 461 3.8218825 3.8218825 5372.3829 5303.0618 5397.2862 5416.8006 3.8218825 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82188250518 3.82188250518 3.82188250518 Force two-norm initial, final = 49.4494 49.4494 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 67.95 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.57 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004146 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461 3.8169929 3.8169929 5348.257 5263.8833 5395.5771 5385.3105 3.8169929 0 462 3.8169929 3.8169929 5348.257 5263.8833 5395.5771 5385.3105 3.8169929 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2283 49.2283 Force max component initial, final = 28.6716 28.6716 Final line search alpha, max atom move = 2.59859e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 68.36 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.55 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004106 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462 3.7979004 3.7979004 5320.003 5217.56 5393.2698 5349.1791 3.7979004 0 463 3.7979004 3.7979004 5320.003 5217.56 5393.2698 5349.1791 3.7979004 0 Loop time of 0.00374389 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 = 3.7979004179 3.7979004179 3.7979004179 Force two-norm initial, final = 48.97 48.97 Force max component initial, final = 28.6594 28.6594 Final line search alpha, max atom move = 5.1994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025852 | 0.0025852 | 0.0025852 | 0.0 | 69.05 Neigh | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 7.86 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.39 Other | | 0.0006189 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463 3.768509 3.768509 5380.1345 5323.8747 5396.0251 5420.5036 3.768509 0 464 3.768509 3.768509 5380.1345 5323.8747 5396.0251 5420.5036 3.768509 0 Loop time of 0.00463605 on 1 procs for 1 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 = 3.7685089971 3.7685089971 3.7685089971 Force two-norm initial, final = 49.52 49.52 Force max component initial, final = 28.8041 28.8041 Final line search alpha, max atom move = 2.58664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003103 | 0.003103 | 0.003103 | 0.0 | 66.93 Neigh | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 10.18 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.37 Other | | 0.0007958 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464 3.7426559 3.7426559 5409.8471 5384.3422 5396.1952 5449.0039 3.7426559 0 465 3.7426559 3.7426559 5409.8471 5384.3422 5396.1952 5449.0039 3.7426559 0 Loop time of 0.00454402 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 = 3.74265594933 3.74265594933 3.74265594933 Force two-norm initial, final = 49.7927 49.7927 Force max component initial, final = 28.9555 28.9555 Final line search alpha, max atom move = 2.57311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030122 | 0.0030122 | 0.0030122 | 0.0 | 66.29 Neigh | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 10.62 Comm | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.0007777 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465 3.7384866 3.7384866 5396.4196 5369.525 5393.3064 5426.4273 3.7384866 0 466 3.7384866 3.7384866 5396.4196 5369.525 5393.3064 5426.4273 3.7384866 0 Loop time of 0.00451899 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 = 3.7384865978 3.7384865978 3.7384865978 Force two-norm initial, final = 49.6689 49.6689 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 67.24 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 9.85 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007796 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466 3.723453 3.723453 5392.5118 5374.8676 5390.3269 5412.3408 3.723453 0 467 3.723453 3.723453 5392.5118 5374.8676 5390.3269 5412.3408 3.723453 0 Loop time of 0.00451088 on 1 procs for 1 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 = 3.72345302265 3.72345302265 3.72345302265 Force two-norm initial, final = 49.6327 49.6327 Force max component initial, final = 28.7607 28.7607 Final line search alpha, max atom move = 2.59054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030198 | 0.0030198 | 0.0030198 | 0.0 | 66.95 Neigh | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 10.23 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.27 Other | | 0.0007691 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467 3.699263 3.699263 5389.835 5380.3365 5392.3514 5396.817 3.699263 0 468 3.699263 3.699263 5389.835 5380.3365 5392.3514 5396.817 3.699263 0 Loop time of 0.00459504 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 = 3.69926304284 3.69926304284 3.69926304284 Force two-norm initial, final = 49.6079 49.6079 Force max component initial, final = 28.6782 28.6782 Final line search alpha, max atom move = 2.59799e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031047 | 0.0031047 | 0.0031047 | 0.0 | 67.57 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.08 Comm | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.48 Other | | 0.0007503 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468 3.686907 3.686907 5399.4775 5395.2461 5399.1151 5404.0714 3.686907 0 469 3.686907 3.686907 5399.4775 5395.2461 5399.1151 5404.0714 3.686907 0 Loop time of 0.00453901 on 1 procs for 1 steps with 116 atoms 176.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68690701061 3.68690701061 3.68690701061 Force two-norm initial, final = 49.6966 49.6966 Force max component initial, final = 28.7168 28.7168 Final line search alpha, max atom move = 2.59451e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030432 | 0.0030432 | 0.0030432 | 0.0 | 67.04 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 10.04 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.0007787 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 3.6904644 3.6904644 5391.2679 5402.5542 5366.8621 5404.3873 3.6904644 0 470 3.6904644 3.6904644 5391.2679 5402.5542 5366.8621 5404.3873 3.6904644 0 Loop time of 0.00459194 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 = 3.69046439988 3.69046439988 3.69046439988 Force two-norm initial, final = 49.6213 49.6213 Force max component initial, final = 28.7184 28.7184 Final line search alpha, max atom move = 2.59435e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003078 | 0.003078 | 0.003078 | 0.0 | 67.03 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 10.32 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.0007761 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470 3.7057096 3.7057096 5368.7843 5403.4101 5307.3122 5395.6306 3.7057096 0 471 3.7057096 3.7057096 5368.7843 5403.4101 5307.3122 5395.6306 3.7057096 0 Loop time of 0.00453401 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 = 3.70570960751 3.70570960751 3.70570960751 Force two-norm initial, final = 49.4158 49.4158 Force max component initial, final = 28.7133 28.7133 Final line search alpha, max atom move = 2.59482e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 67.29 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 10.72 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.32 Other | | 0.0007346 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471 3.7198428 3.7198428 5359.1558 5406.751 5275.4425 5395.274 3.7198428 0 472 3.7198428 3.7198428 5359.1558 5406.751 5275.4425 5395.274 3.7198428 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71984281604 3.71984281604 3.71984281604 Force two-norm initial, final = 49.3285 49.3285 Force max component initial, final = 28.731 28.731 Final line search alpha, max atom move = 2.59322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 68.77 Neigh | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 10.25 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004065 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472 3.7229916 3.7229916 5360.2935 5410.6788 5276.6658 5393.5359 3.7229916 0 473 3.7229916 3.7229916 5360.2935 5410.6788 5276.6658 5393.5359 3.7229916 0 Loop time of 0.00279498 on 1 procs for 1 steps with 116 atoms 143.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72299158373 3.72299158373 3.72299158373 Force two-norm initial, final = 49.339 49.339 Force max component initial, final = 28.7519 28.7519 Final line search alpha, max atom move = 2.59134e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 67.58 Neigh | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 11.06 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.46 Other | | 0.0004191 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473 3.7190264 3.7190264 5371.509 5413.9523 5303.3437 5397.231 3.7190264 0 474 3.7190264 3.7190264 5371.509 5413.9523 5303.3437 5397.231 3.7190264 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71902636229 3.71902636229 3.71902636229 Force two-norm initial, final = 49.4412 49.4412 Force max component initial, final = 28.7693 28.7693 Final line search alpha, max atom move = 2.58977e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 68.77 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.12 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.97 Other | | 0.0003998 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474 3.7227585 3.7227585 5375.2072 5406.736 5328.9367 5389.9491 3.7227585 0 475 3.7227585 3.7227585 5375.2072 5406.736 5328.9367 5389.9491 3.7227585 0 Loop time of 0.00278807 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72275847831 3.72275847831 3.72275847831 Force two-norm initial, final = 49.4742 49.4742 Force max component initial, final = 28.7309 28.7309 Final line search alpha, max atom move = 2.59323e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 67.92 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 10.94 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.23 Other | | 0.0004315 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475 3.7440665 3.7440665 5376.0273 5394.5254 5344.1434 5389.4132 3.7440665 0 476 3.7440665 3.7440665 5376.0273 5394.5254 5344.1434 5389.4132 3.7440665 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74406647573 3.74406647573 3.74406647573 Force two-norm initial, final = 49.4812 49.4812 Force max component initial, final = 28.666 28.666 Final line search alpha, max atom move = 2.5991e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 67.98 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.42 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004318 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476 3.7772178 3.7772178 5372.883 5379.0483 5344.0893 5395.5114 3.7772178 0 477 3.7772178 3.7772178 5372.883 5379.0483 5344.0893 5395.5114 3.7772178 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7772177732 3.7772177732 3.7772177732 Force two-norm initial, final = 49.4522 49.4522 Force max component initial, final = 28.6713 28.6713 Final line search alpha, max atom move = 2.59862e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 68.30 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.12 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004287 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477 3.8088381 3.8088381 5358.3137 5356.1148 5325.9587 5392.8678 3.8088381 0 478 3.8088381 3.8088381 5358.3137 5356.1148 5325.9587 5392.8678 3.8088381 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8088381056 3.8088381056 3.8088381056 Force two-norm initial, final = 49.3184 49.3184 Force max component initial, final = 28.6572 28.6572 Final line search alpha, max atom move = 2.5999e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 68.59 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.33 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004086 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478 3.8275195 3.8275195 5329.3487 5319.9125 5295.9926 5372.1411 3.8275195 0 479 3.8275195 3.8275195 5329.3487 5319.9125 5295.9926 5372.1411 3.8275195 0 Loop time of 0.00277686 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82751953691 3.82751953691 3.82751953691 Force two-norm initial, final = 49.052 49.052 Force max component initial, final = 28.5471 28.5471 Final line search alpha, max atom move = 2.60993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 67.86 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.62 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004356 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479 3.8236777 3.8236777 5332.972 5306.6763 5299.6036 5392.636 3.8236777 0 480 3.8236777 3.8236777 5332.972 5306.6763 5299.6036 5392.636 3.8236777 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82367774674 3.82367774674 3.82367774674 Force two-norm initial, final = 49.0861 49.0861 Force max component initial, final = 28.656 28.656 Final line search alpha, max atom move = 2.60001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 68.30 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.29 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004165 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480 3.7979777 3.7979777 5388.6419 5339.8995 5346.5571 5479.4692 3.7979777 0 481 3.7979777 3.7979777 5388.6419 5339.8995 5346.5571 5479.4692 3.7979777 0 Loop time of 0.00450015 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 = 3.7979776647 3.7979776647 3.7979776647 Force two-norm initial, final = 49.6005 49.6005 Force max component initial, final = 29.1174 29.1174 Final line search alpha, max atom move = 2.5588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030406 | 0.0030406 | 0.0030406 | 0.0 | 67.57 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 10.09 Comm | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.33 Other | | 0.0007484 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481 3.7687513 3.7687513 5440.9265 5376.3169 5383.6762 5562.7865 3.7687513 0 482 3.7687513 3.7687513 5440.9265 5376.3169 5383.6762 5562.7865 3.7687513 0 Loop time of 0.00457501 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 = 3.76875129831 3.76875129831 3.76875129831 Force two-norm initial, final = 50.0846 50.0846 Force max component initial, final = 29.5602 29.5602 Final line search alpha, max atom move = 2.52048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030122 | 0.0030122 | 0.0030122 | 0.0 | 65.84 Neigh | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 9.51 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.40 Other | | 0.0008636 | | | 18.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482 3.770725 3.770725 5455.0706 5389.1769 5377.6106 5598.4244 3.770725 0 483 3.770725 3.770725 5455.0706 5389.1769 5377.6106 5598.4244 3.770725 0 Loop time of 0.00299096 on 1 procs for 1 steps with 116 atoms 133.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77072497749 3.77072497749 3.77072497749 Force two-norm initial, final = 50.2173 50.2173 Force max component initial, final = 29.7495 29.7495 Final line search alpha, max atom move = 2.50444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 64.80 Neigh | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 13.41 Comm | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.47 Other | | 0.0004668 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483 3.813099 3.813099 5409.7636 5304.1071 5368.3577 5556.8261 3.813099 0 484 3.813099 3.813099 5409.7636 5304.1071 5368.3577 5556.8261 3.813099 0 Loop time of 0.00317502 on 1 procs for 1 steps with 116 atoms 126.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81309899093 3.81309899093 3.81309899093 Force two-norm initial, final = 49.8013 49.8013 Force max component initial, final = 29.5285 29.5285 Final line search alpha, max atom move = 2.52318e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022302 | 0.0022302 | 0.0022302 | 0.0 | 70.24 Neigh | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 8.67 Comm | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.48 Other | | 0.0004859 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484 3.8402634 3.8402634 5331.1535 5180.6982 5352.3744 5460.3879 3.8402634 0 485 3.8402634 3.8402634 5331.1535 5180.6982 5352.3744 5460.3879 3.8402634 0 Loop time of 0.00355196 on 1 procs for 1 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 = 3.84026339544 3.84026339544 3.84026339544 Force two-norm initial, final = 49.0792 49.0792 Force max component initial, final = 29.016 29.016 Final line search alpha, max atom move = 5.13549e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 65.66 Neigh | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 12.41 Comm | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.40 Other | | 0.0005658 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485 3.8440655 3.8440655 5317.0772 5160.1263 5349.354 5441.7512 3.8440655 0 486 3.8440655 3.8440655 5317.0772 5160.1263 5349.354 5441.7512 3.8440655 0 Loop time of 0.00267792 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84406545825 3.84406545825 3.84406545825 Force two-norm initial, final = 48.9501 48.9501 Force max component initial, final = 28.917 28.917 Final line search alpha, max atom move = 5.15308e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 69.08 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.31 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0003898 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486 3.8248405 3.8248405 5377.0952 5251.3044 5361.9047 5518.0766 3.8248405 0 487 3.8248405 3.8248405 5377.0952 5251.3044 5361.9047 5518.0766 3.8248405 0 Loop time of 0.00264192 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82484048849 3.82484048849 3.82484048849 Force two-norm initial, final = 49.501 49.501 Force max component initial, final = 29.3226 29.3226 Final line search alpha, max atom move = 5.0818e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 67.85 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 11.13 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.35 Other | | 0.0004017 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487 3.7842416 3.7842416 5450.7389 5377.12 5376.2873 5598.8094 3.7842416 0 488 3.7842416 3.7842416 5450.7389 5377.12 5376.2873 5598.8094 3.7842416 0 Loop time of 0.00272417 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78424161941 3.78424161941 3.78424161941 Force two-norm initial, final = 50.178 50.178 Force max component initial, final = 29.7516 29.7516 Final line search alpha, max atom move = 2.50426e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 68.34 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.49 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.52 Other | | 0.0004122 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488 3.7628935 3.7628935 5444.0026 5373.3974 5385.4878 5573.1228 3.7628935 0 489 3.7628935 3.7628935 5444.0026 5373.3974 5385.4878 5573.1228 3.7628935 0 Loop time of 0.00430703 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 = 3.76289346657 3.76289346657 3.76289346657 Force two-norm initial, final = 50.1137 50.1137 Force max component initial, final = 29.6151 29.6151 Final line search alpha, max atom move = 2.51581e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029309 | 0.0029309 | 0.0029309 | 0.0 | 68.05 Neigh | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 7.78 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.32 Other | | 0.0007925 | | | 18.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489 3.7871548 3.7871548 5410.7311 5355.554 5363.7114 5512.928 3.7871548 0 490 3.7871548 3.7871548 5410.7311 5355.554 5363.7114 5512.928 3.7871548 0 Loop time of 0.00445294 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 = 3.78715475013 3.78715475013 3.78715475013 Force two-norm initial, final = 49.8047 49.8047 Force max component initial, final = 29.2952 29.2952 Final line search alpha, max atom move = 2.54327e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030048 | 0.0030048 | 0.0030048 | 0.0 | 67.48 Neigh | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 9.90 Comm | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.40 Other | | 0.0007508 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490 3.8169437 3.8169437 5345.0618 5311.5612 5310.3886 5413.2354 3.8169437 0 491 3.8169437 3.8169437 5345.0618 5311.5612 5310.3886 5413.2354 3.8169437 0 Loop time of 0.00362206 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 = 3.81694374251 3.81694374251 3.81694374251 Force two-norm initial, final = 49.1978 49.1978 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 66.96 Neigh | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 11.98 Comm | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.32 Other | | 0.0005584 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491 3.8291577 3.8291577 5326.1878 5312.0321 5292.6965 5373.8348 3.8291577 0 492 3.8291577 3.8291577 5326.1878 5312.0321 5292.6965 5373.8348 3.8291577 0 Loop time of 0.00419402 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 = 3.82915772985 3.82915772985 3.82915772985 Force two-norm initial, final = 49.0231 49.0231 Force max component initial, final = 28.5561 28.5561 Final line search alpha, max atom move = 2.6091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028942 | 0.0028942 | 0.0028942 | 0.0 | 69.01 Neigh | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 7.89 Comm | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.45 Other | | 0.0007229 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492 3.8169929 3.8169929 5348.257 5344.1945 5315.2659 5385.3105 3.8169929 0 493 3.8169929 3.8169929 5348.257 5344.1945 5315.2659 5385.3105 3.8169929 0 Loop time of 0.00460196 on 1 procs for 1 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 = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2259 49.2259 Force max component initial, final = 28.6171 28.6171 Final line search alpha, max atom move = 2.60354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030658 | 0.0030658 | 0.0030658 | 0.0 | 66.62 Neigh | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 10.61 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.41 Other | | 0.0007811 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493 3.7885722 3.7885722 5370.1909 5373.0356 5340.2823 5397.2547 3.7885722 0 494 3.7885722 3.7885722 5370.1909 5373.0356 5340.2823 5397.2547 3.7885722 0 Loop time of 0.00277901 on 1 procs for 1 steps with 116 atoms 143.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78857224909 3.78857224909 3.78857224909 Force two-norm initial, final = 49.4275 49.4275 Force max component initial, final = 28.6805 28.6805 Final line search alpha, max atom move = 2.59778e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 67.13 Neigh | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 11.59 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004275 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494 3.7544419 3.7544419 5375.8485 5389.8704 5346.0418 5391.6332 3.7544419 0 495 3.7544419 3.7544419 5375.8485 5389.8704 5346.0418 5391.6332 3.7544419 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75444188932 3.75444188932 3.75444188932 Force two-norm initial, final = 49.4795 49.4795 Force max component initial, final = 28.6507 28.6507 Final line search alpha, max atom move = 2.60049e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 68.23 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.10 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004218 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495 3.7278949 3.7278949 5375.0491 5402.6589 5335.0392 5387.4492 3.7278949 0 496 3.7278949 3.7278949 5375.0491 5402.6589 5335.0392 5387.4492 3.7278949 0 Loop time of 0.0026958 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72789492288 3.72789492288 3.72789492288 Force two-norm initial, final = 49.4725 49.4725 Force max component initial, final = 28.7093 28.7093 Final line search alpha, max atom move = 2.59518e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 68.63 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.24 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004096 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496 3.7186731 3.7186731 5374.7289 5413.2499 5313.5305 5397.4065 3.7186731 0 497 3.7186731 3.7186731 5374.7289 5413.2499 5313.5305 5397.4065 3.7186731 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71867308738 3.71867308738 3.71867308738 Force two-norm initial, final = 49.4705 49.4705 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 68.52 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.25 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004039 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497 3.7217692 3.7217692 5362.8017 5411.9123 5283.1182 5393.3746 3.7217692 0 498 3.7217692 3.7217692 5362.8017 5411.9123 5283.1182 5393.3746 3.7217692 0 Loop time of 0.00446105 on 1 procs for 1 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 = 3.72176916801 3.72176916801 3.72176916801 Force two-norm initial, final = 49.3618 49.3618 Force max component initial, final = 28.7584 28.7584 Final line search alpha, max atom move = 2.59075e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029833 | 0.0029833 | 0.0029833 | 0.0 | 66.88 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 10.27 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.46 Other | | 0.0007477 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498 3.7222607 3.7222607 5358.6156 5408.2532 5272.2783 5395.3153 3.7222607 0 499 3.7222607 3.7222607 5358.6156 5408.2532 5272.2783 5395.3153 3.7222607 0 Loop time of 0.00381494 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72226065707 3.72226065707 3.72226065707 Force two-norm initial, final = 49.3238 49.3238 Force max component initial, final = 28.739 28.739 Final line search alpha, max atom move = 2.5925e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 66.01 Neigh | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 12.26 Comm | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.28 Other | | 0.0006065 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499 3.7112127 3.7112127 5363.3861 5403.8862 5292.546 5393.7261 3.7112127 0 500 3.7112127 3.7112127 5363.3861 5403.8862 5292.546 5393.7261 3.7112127 0 Loop time of 0.00268102 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71121268924 3.71121268924 3.71121268924 Force two-norm initial, final = 49.3666 49.3666 Force max component initial, final = 28.7158 28.7158 Final line search alpha, max atom move = 2.59459e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 68.31 Neigh | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 10.21 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004165 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500 3.6947232 3.6947232 5385.3952 5404.0353 5348.3029 5403.8473 3.6947232 0 501 3.6947232 3.6947232 5385.3952 5404.0353 5348.3029 5403.8473 3.6947232 0 Loop time of 0.00268102 on 1 procs for 1 steps with 116 atoms 149.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69472316633 3.69472316633 3.69472316633 Force two-norm initial, final = 49.5676 49.5676 Force max component initial, final = 28.7166 28.7166 Final line search alpha, max atom move = 2.59452e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 68.06 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.22 Comm | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.27 Other | | 0.0004058 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 502 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 Loop time of 0.00276589 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.6878 49.6878 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59417e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 66.70 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.46 Comm | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 7.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.45 Other | | 0.0004168 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 503 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 Loop time of 0.00278711 on 1 procs for 1 steps with 116 atoms 143.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.3999 49.3999 Force max component initial, final = 28.5812 28.5812 Final line search alpha, max atom move = 2.60682e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018966 | 0.0018966 | 0.0018966 | 0.0 | 68.05 Neigh | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 10.54 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004239 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503 3.7091616 3.7091616 5395.8969 5386.969 5393.5278 5407.194 3.7091616 0 504 3.7091616 3.7091616 5395.8969 5386.969 5393.5278 5407.194 3.7091616 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70916164521 3.70916164521 3.70916164521 Force two-norm initial, final = 49.6637 49.6637 Force max component initial, final = 28.7334 28.7334 Final line search alpha, max atom move = 2.59301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 68.83 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.10 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004218 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504 3.7250751 3.7250751 5399.0214 5381.8171 5391.3315 5423.9156 3.7250751 0 505 3.7250751 3.7250751 5399.0214 5381.8171 5391.3315 5423.9156 3.7250751 0 Loop time of 0.00276804 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72507512908 3.72507512908 3.72507512908 Force two-norm initial, final = 49.6927 49.6927 Force max component initial, final = 28.8222 28.8222 Final line search alpha, max atom move = 2.58501e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 68.54 Neigh | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 10.63 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.000416 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505 3.745311 3.745311 5397.7629 5371.8692 5387.6432 5433.7764 3.745311 0 506 3.745311 3.745311 5397.7629 5371.8692 5387.6432 5433.7764 3.745311 0 Loop time of 0.00458407 on 1 procs for 1 steps with 116 atoms 174.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74531097611 3.74531097611 3.74531097611 Force two-norm initial, final = 49.6814 49.6814 Force max component initial, final = 28.8746 28.8746 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030661 | 0.0030661 | 0.0030661 | 0.0 | 66.89 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 10.08 Comm | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.43 Other | | 0.0007839 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506 3.7497993 3.7497993 5395.5149 5356.6114 5390.4243 5439.509 3.7497993 0 507 3.7497993 3.7497993 5395.5149 5356.6114 5390.4243 5439.509 3.7497993 0 Loop time of 0.00372505 on 1 procs for 1 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 = 3.74979927112 3.74979927112 3.74979927112 Force two-norm initial, final = 49.6611 49.6611 Force max component initial, final = 28.9051 28.9051 Final line search alpha, max atom move = 2.5776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 66.42 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 11.66 Comm | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.42 Other | | 0.0005932 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507 3.7666552 3.7666552 5409.1885 5370.242 5393.4229 5463.9005 3.7666552 0 508 3.7666552 3.7666552 5409.1885 5370.242 5393.4229 5463.9005 3.7666552 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76665521208 3.76665521208 3.76665521208 Force two-norm initial, final = 49.7874 49.7874 Force max component initial, final = 29.0347 29.0347 Final line search alpha, max atom move = 2.5661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001797 | 0.001797 | 0.001797 | 0.0 | 66.88 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.53 Comm | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004551 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508 3.8016098 3.8016098 5342.5957 5249.478 5389.7484 5388.5607 3.8016098 0 509 3.8016098 3.8016098 5342.5957 5249.478 5389.7484 5388.5607 3.8016098 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80160977884 3.80160977884 3.80160977884 Force two-norm initial, final = 49.1768 49.1768 Force max component initial, final = 28.6407 28.6407 Final line search alpha, max atom move = 2.6014e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 68.13 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.25 Comm | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 6.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004129 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509 3.8275195 3.8275195 5329.3487 5226.568 5389.3372 5372.1411 3.8275195 0 510 3.8275195 3.8275195 5329.3487 5226.568 5389.3372 5372.1411 3.8275195 0 Loop time of 0.00269198 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82751953691 3.82751953691 3.82751953691 Force two-norm initial, final = 49.0558 49.0558 Force max component initial, final = 28.6385 28.6385 Final line search alpha, max atom move = 2.6016e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 68.34 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.48 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004082 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510 3.838108 3.838108 5368.0703 5289.7439 5392.6838 5421.7831 3.838108 0 511 3.838108 3.838108 5368.0703 5289.7439 5392.6838 5421.7831 3.838108 0 Loop time of 0.00414491 on 1 procs for 1 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 = 3.83810795643 3.83810795643 3.83810795643 Force two-norm initial, final = 49.4103 49.4103 Force max component initial, final = 28.8109 28.8109 Final line search alpha, max atom move = 2.58603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028067 | 0.0028067 | 0.0028067 | 0.0 | 67.71 Neigh | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 8.10 Comm | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.22 Other | | 0.0007534 | | | 18.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511 3.8328419 3.8328419 5343.9814 5250.5645 5390.6188 5390.761 3.8328419 0 512 3.8328419 3.8328419 5343.9814 5250.5645 5390.6188 5390.761 3.8328419 0 Loop time of 0.00320601 on 1 procs for 1 steps with 116 atoms 124.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83284188166 3.83284188166 3.83284188166 Force two-norm initial, final = 49.1896 49.1896 Force max component initial, final = 28.646 28.646 Final line search alpha, max atom move = 2.60091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021544 | 0.0021544 | 0.0021544 | 0.0 | 67.20 Neigh | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 11.35 Comm | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.30 Other | | 0.0004981 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512 3.8117286 3.8117286 5327.8974 5224.1995 5388.8858 5370.607 3.8117286 0 513 3.8117286 3.8117286 5327.8974 5224.1995 5388.8858 5370.607 3.8117286 0 Loop time of 0.00436306 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 = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0425 49.0425 Force max component initial, final = 28.6361 28.6361 Final line search alpha, max atom move = 2.60182e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030465 | 0.0030465 | 0.0030465 | 0.0 | 69.83 Neigh | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 7.97 Comm | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 5.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.53 Other | | 0.0007226 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513 3.7779987 3.7779987 5393.3687 5339.767 5392.8118 5447.5272 3.7779987 0 514 3.7779987 3.7779987 5393.3687 5339.767 5392.8118 5447.5272 3.7779987 0 Loop time of 0.00405693 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 = 3.77799869271 3.77799869271 3.77799869271 Force two-norm initial, final = 49.6421 49.6421 Force max component initial, final = 28.9477 28.9477 Final line search alpha, max atom move = 2.57381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026412 | 0.0026412 | 0.0026412 | 0.0 | 65.10 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 11.34 Comm | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.36 Other | | 0.0007083 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514 3.7515018 3.7515018 5410.5258 5379.6435 5392.2355 5459.6983 3.7515018 0 515 3.7515018 3.7515018 5410.5258 5379.6435 5392.2355 5459.6983 3.7515018 0 Loop time of 0.00448608 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 = 3.75150180947 3.75150180947 3.75150180947 Force two-norm initial, final = 49.7994 49.7994 Force max component initial, final = 29.0124 29.0124 Final line search alpha, max atom move = 2.56807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029664 | 0.0029664 | 0.0029664 | 0.0 | 66.12 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 9.99 Comm | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.45 Other | | 0.0007813 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515 3.7488036 3.7488036 5398.7506 5369.2585 5388.9136 5438.0797 3.7488036 0 516 3.7488036 3.7488036 5398.7506 5369.2585 5388.9136 5438.0797 3.7488036 0 Loop time of 0.00312591 on 1 procs for 1 steps with 116 atoms 128.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74880356941 3.74880356941 3.74880356941 Force two-norm initial, final = 49.6906 49.6906 Force max component initial, final = 28.8975 28.8975 Final line search alpha, max atom move = 2.57828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 65.63 Neigh | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 12.81 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.40 Other | | 0.0004871 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516 3.7324517 3.7324517 5391.4962 5373.3591 5381.8844 5419.2451 3.7324517 0 517 3.7324517 3.7324517 5391.4962 5373.3591 5381.8844 5419.2451 3.7324517 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245167801 3.73245167801 3.73245167801 Force two-norm initial, final = 49.6235 49.6235 Force max component initial, final = 28.7974 28.7974 Final line search alpha, max atom move = 2.58724e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 68.35 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.49 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.46 Other | | 0.0004032 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517 3.7135934 3.7135934 5401.4803 5388.4901 5397.7551 5418.1957 3.7135934 0 518 3.7135934 3.7135934 5401.4803 5388.4901 5397.7551 5418.1957 3.7135934 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.713593431 3.713593431 3.713593431 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 28.7918 28.7918 Final line search alpha, max atom move = 2.58774e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 68.46 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.61 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004153 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518 3.7028945 3.7028945 5378.3371 5381.6813 5371.8701 5381.4598 3.7028945 0 519 3.7028945 3.7028945 5378.3371 5381.6813 5371.8701 5381.4598 3.7028945 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70289453983 3.70289453983 3.70289453983 Force two-norm initial, final = 49.5021 49.5021 Force max component initial, final = 28.5978 28.5978 Final line search alpha, max atom move = 2.6053e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 68.52 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.54 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004079 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519 3.7005657 3.7005657 5343.2015 5373.4442 5312.7869 5343.3734 3.7005657 0 520 3.7005657 3.7005657 5343.2015 5373.4442 5312.7869 5343.3734 3.7005657 0 Loop time of 0.00366116 on 1 procs for 1 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 = 3.70056565682 3.70056565682 3.70056565682 Force two-norm initial, final = 49.1792 49.1792 Force max component initial, final = 28.554 28.554 Final line search alpha, max atom move = 2.60929e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024836 | 0.0024836 | 0.0024836 | 0.0 | 67.84 Neigh | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 9.45 Comm | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.44 Other | | 0.0006156 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520 3.7086653 3.7086653 5339.7221 5386.4759 5277.8329 5354.8576 3.7086653 0 521 3.7086653 3.7086653 5339.7221 5386.4759 5277.8329 5354.8576 3.7086653 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70866527239 3.70866527239 3.70866527239 Force two-norm initial, final = 49.1485 49.1485 Force max component initial, final = 28.6233 28.6233 Final line search alpha, max atom move = 2.60298e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 67.68 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.18 Comm | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 6.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004141 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521 3.7229916 3.7229916 5360.2935 5405.7204 5281.6242 5393.5359 3.7229916 0 522 3.7229916 3.7229916 5360.2935 5405.7204 5281.6242 5393.5359 3.7229916 0 Loop time of 0.00273085 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72299158373 3.72299158373 3.72299158373 Force two-norm initial, final = 49.3387 49.3387 Force max component initial, final = 28.7255 28.7255 Final line search alpha, max atom move = 2.59371e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 67.38 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.62 Comm | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 6.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004075 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522 3.7301337 3.7301337 5391.8124 5423.4121 5314.7246 5437.3005 3.7301337 0 523 3.7301337 3.7301337 5391.8124 5423.4121 5314.7246 5437.3005 3.7301337 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73013366464 3.73013366464 3.73013366464 Force two-norm initial, final = 49.6286 49.6286 Force max component initial, final = 28.8933 28.8933 Final line search alpha, max atom move = 2.57865e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001857 | 0.001857 | 0.001857 | 0.0 | 68.07 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.11 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004299 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523 3.7262946 3.7262946 5407.0532 5427.9864 5344.469 5448.7042 3.7262946 0 524 3.7262946 3.7262946 5407.0532 5427.9864 5344.469 5448.7042 3.7262946 0 Loop time of 0.00270391 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72629462291 3.72629462291 3.72629462291 Force two-norm initial, final = 49.7681 49.7681 Force max component initial, final = 28.9539 28.9539 Final line search alpha, max atom move = 2.57325e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 68.64 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.39 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004156 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524 3.7240059 3.7240059 5403.4313 5418.7602 5359.1202 5432.4134 3.7240059 0 525 3.7240059 3.7240059 5403.4313 5418.7602 5359.1202 5432.4134 3.7240059 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72400593867 3.72400593867 3.72400593867 Force two-norm initial, final = 49.7339 49.7339 Force max component initial, final = 28.8674 28.8674 Final line search alpha, max atom move = 2.58097e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001863 | 0.001863 | 0.001863 | 0.0 | 68.04 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.07 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004125 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525 3.7362595 3.7362595 5383.3078 5396.226 5355.7475 5397.9498 3.7362595 0 526 3.7362595 3.7362595 5383.3078 5396.226 5355.7475 5397.9498 3.7362595 0 Loop time of 0.00313401 on 1 procs for 1 steps with 116 atoms 127.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73625947135 3.73625947135 3.73625947135 Force two-norm initial, final = 49.5481 49.5481 Force max component initial, final = 28.6842 28.6842 Final line search alpha, max atom move = 2.59745e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 66.86 Neigh | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 11.07 Comm | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.47 Other | | 0.0005052 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526 3.7629866 3.7629866 5358.7916 5368.9066 5335.3309 5372.1372 3.7629866 0 527 3.7629866 3.7629866 5358.7916 5368.9066 5335.3309 5372.1372 3.7629866 0 Loop time of 0.00278306 on 1 procs for 1 steps with 116 atoms 143.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76298657886 3.76298657886 3.76298657886 Force two-norm initial, final = 49.3224 49.3224 Force max component initial, final = 28.5471 28.5471 Final line search alpha, max atom move = 2.60993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 67.27 Neigh | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 11.79 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.40 Other | | 0.0004213 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527 3.7917164 3.7917164 5328.9713 5336.6761 5301.4868 5348.7511 3.7917164 0 528 3.7917164 3.7917164 5328.9713 5336.6761 5301.4868 5348.7511 3.7917164 0 Loop time of 0.00294685 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79171639329 3.79171639329 3.79171639329 Force two-norm initial, final = 49.0481 49.0481 Force max component initial, final = 28.4228 28.4228 Final line search alpha, max atom move = 2.62134e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 69.24 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 9.47 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.44 Other | | 0.0004649 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528 3.8098623 3.8098623 5321.5057 5316.9736 5290.7137 5356.8299 3.8098623 0 529 3.8098623 3.8098623 5321.5057 5316.9736 5290.7137 5356.8299 3.8098623 0 Loop time of 0.00454712 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 = 3.80986233914 3.80986233914 3.80986233914 Force two-norm initial, final = 48.9796 48.9796 Force max component initial, final = 28.4657 28.4657 Final line search alpha, max atom move = 2.61739e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030191 | 0.0030191 | 0.0030191 | 0.0 | 66.40 Neigh | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 10.29 Comm | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.34 Other | | 0.0007915 | | | 17.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529 3.8068653 3.8068653 5355.1155 5329.0805 5321.3933 5414.8728 3.8068653 0 530 3.8068653 3.8068653 5355.1155 5329.0805 5321.3933 5414.8728 3.8068653 0 Loop time of 0.00458288 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 = 3.80686530596 3.80686530596 3.80686530596 Force two-norm initial, final = 49.2899 49.2899 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030608 | 0.0030608 | 0.0030608 | 0.0 | 66.79 Neigh | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 10.47 Comm | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.38 Other | | 0.0007687 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530 3.779417 3.779417 5412.2765 5366.4108 5373.2229 5497.1958 3.779417 0 531 3.779417 3.779417 5412.2765 5366.4108 5373.2229 5497.1958 3.779417 0 Loop time of 0.0044601 on 1 procs for 1 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 = 3.77941702727 3.77941702727 3.77941702727 Force two-norm initial, final = 49.8176 49.8176 Force max component initial, final = 29.2116 29.2116 Final line search alpha, max atom move = 2.55055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029941 | 0.0029941 | 0.0029941 | 0.0 | 67.13 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 9.85 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.000761 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531 3.7520846 3.7520846 5431.369 5374.4204 5384.641 5535.0456 3.7520846 0 532 3.7520846 3.7520846 5431.369 5374.4204 5384.641 5535.0456 3.7520846 0 Loop time of 0.00411201 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 = 3.75208459392 3.75208459392 3.75208459392 Force two-norm initial, final = 49.9949 49.9949 Force max component initial, final = 29.4128 29.4128 Final line search alpha, max atom move = 2.53311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027454 | 0.0027454 | 0.0027454 | 0.0 | 66.77 Neigh | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 10.38 Comm | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.24 Other | | 0.0006981 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532 3.7687513 3.7687513 5440.9265 5383.9522 5376.041 5562.7865 3.7687513 0 533 3.7687513 3.7687513 5440.9265 5383.9522 5376.041 5562.7865 3.7687513 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76875129831 3.76875129831 3.76875129831 Force two-norm initial, final = 50.0846 50.0846 Force max component initial, final = 29.5602 29.5602 Final line search alpha, max atom move = 2.52048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 68.54 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.11 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0004275 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533 3.811911 3.811911 5382.307 5278.5339 5366.1456 5502.2415 3.811911 0 534 3.811911 3.811911 5382.307 5278.5339 5366.1456 5502.2415 3.811911 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81191101256 3.81191101256 3.81191101256 Force two-norm initial, final = 49.5459 49.5459 Force max component initial, final = 29.2384 29.2384 Final line search alpha, max atom move = 2.54821e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 67.29 Neigh | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 11.79 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004079 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534 3.837323 3.837323 5327.4012 5192.3449 5356.0302 5433.8284 3.837323 0 535 3.837323 3.837323 5327.4012 5192.3449 5356.0302 5433.8284 3.837323 0 Loop time of 0.00266886 on 1 procs for 1 steps with 116 atoms 149.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83732303394 3.83732303394 3.83732303394 Force two-norm initial, final = 49.042 49.042 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 5.16059e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 67.25 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.35 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.0004005 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535 3.8408685 3.8408685 5321.3754 5184.0523 5354.7462 5425.3276 3.8408685 0 536 3.8408685 3.8408685 5321.3754 5184.0523 5354.7462 5425.3276 3.8408685 0 Loop time of 0.00352097 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84086849338 3.84086849338 3.84086849338 Force two-norm initial, final = 48.9866 48.9866 Force max component initial, final = 28.8297 28.8297 Final line search alpha, max atom move = 5.16868e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024662 | 0.0024662 | 0.0024662 | 0.0 | 70.04 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 7.92 Comm | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.30 Other | | 0.0005758 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536 3.8229082 3.8229082 5357.3037 5237.9397 5361.7294 5472.2419 3.8229082 0 537 3.8229082 3.8229082 5357.3037 5237.9397 5361.7294 5472.2419 3.8229082 0 Loop time of 0.00295901 on 1 procs for 1 steps with 116 atoms 135.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82290821923 3.82290821923 3.82290821923 Force two-norm initial, final = 49.3164 49.3164 Force max component initial, final = 29.079 29.079 Final line search alpha, max atom move = 5.12437e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 66.36 Neigh | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 13.07 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.46 Other | | 0.0004323 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537 3.7833274 3.7833274 5431.3421 5363.7081 5374.4126 5555.9056 3.7833274 0 538 3.7833274 3.7833274 5431.3421 5363.7081 5374.4126 5555.9056 3.7833274 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78332744137 3.78332744137 3.78332744137 Force two-norm initial, final = 49.9967 49.9967 Force max component initial, final = 29.5236 29.5236 Final line search alpha, max atom move = 2.5236e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 69.09 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.03 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004122 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538 3.749938 3.749938 5433.286 5377.7239 5379.2163 5542.9177 3.749938 0 539 3.749938 3.749938 5433.286 5377.7239 5379.2163 5542.9177 3.749938 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74993799911 3.74993799911 3.74993799911 Force two-norm initial, final = 50.013 50.013 Force max component initial, final = 29.4546 29.4546 Final line search alpha, max atom move = 2.52951e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 68.35 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.20 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004206 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539 3.7685355 3.7685355 5423.5694 5373.2714 5382.0148 5515.4219 3.7685355 0 540 3.7685355 3.7685355 5423.5694 5373.2714 5382.0148 5515.4219 3.7685355 0 Loop time of 0.00447893 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 = 3.76853552171 3.76853552171 3.76853552171 Force two-norm initial, final = 49.9221 49.9221 Force max component initial, final = 29.3085 29.3085 Final line search alpha, max atom move = 2.54212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029974 | 0.0029974 | 0.0029974 | 0.0 | 66.92 Neigh | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 9.62 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.0007842 | | | 17.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540 3.7997968 3.7997968 5376.2178 5342.3647 5341.1871 5445.1017 3.7997968 0 541 3.7997968 3.7997968 5376.2178 5342.3647 5341.1871 5445.1017 3.7997968 0 Loop time of 0.00450397 on 1 procs for 1 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 = 3.79979682938 3.79979682938 3.79979682938 Force two-norm initial, final = 49.4846 49.4846 Force max component initial, final = 28.9348 28.9348 Final line search alpha, max atom move = 2.57495e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029931 | 0.0029931 | 0.0029931 | 0.0 | 66.45 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 9.97 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.35 Other | | 0.0007908 | | | 17.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541 3.8117286 3.8117286 5327.8974 5316.9063 5296.179 5370.607 3.8117286 0 542 3.8117286 3.8117286 5327.8974 5316.9063 5296.179 5370.607 3.8117286 0 Loop time of 0.00321603 on 1 procs for 1 steps with 116 atoms 124.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0387 49.0387 Force max component initial, final = 28.5389 28.5389 Final line search alpha, max atom move = 2.61067e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 65.39 Neigh | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 13.46 Comm | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.24 Other | | 0.000489 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542 3.7994695 3.7994695 5322.3001 5327.3442 5293.5018 5346.0543 3.7994695 0 543 3.7994695 3.7994695 5322.3001 5327.3442 5293.5018 5346.0543 3.7994695 0 Loop time of 0.00276899 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79946945191 3.79946945191 3.79946945191 Force two-norm initial, final = 48.9867 48.9867 Force max component initial, final = 28.4085 28.4085 Final line search alpha, max atom move = 2.62266e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 68.63 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 10.69 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004098 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543 3.7730347 3.7730347 5349.204 5358.6636 5325.0483 5363.9 3.7730347 0 544 3.7730347 3.7730347 5349.204 5358.6636 5325.0483 5363.9 3.7730347 0 Loop time of 0.00297594 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77303466845 3.77303466845 3.77303466845 Force two-norm initial, final = 49.2342 49.2342 Force max component initial, final = 28.5033 28.5033 Final line search alpha, max atom move = 2.61394e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 68.06 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 9.24 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.34 Other | | 0.0004935 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544 3.7440665 3.7440665 5376.0273 5387.7878 5350.881 5389.4132 3.7440665 0 545 3.7440665 3.7440665 5376.0273 5387.7878 5350.881 5389.4132 3.7440665 0 Loop time of 0.00268912 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74406647573 3.74406647573 3.74406647573 Force two-norm initial, final = 49.4811 49.4811 Force max component initial, final = 28.6389 28.6389 Final line search alpha, max atom move = 2.60156e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 67.73 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.42 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.12 Other | | 0.0004277 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545 3.7260948 3.7260948 5397.4071 5411.8911 5359.9409 5420.3893 3.7260948 0 546 3.7260948 3.7260948 5397.4071 5411.8911 5359.9409 5420.3893 3.7260948 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72609475772 3.72609475772 3.72609475772 Force two-norm initial, final = 49.6782 49.6782 Force max component initial, final = 28.8035 28.8035 Final line search alpha, max atom move = 2.58669e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019 | 0.0019 | 0.0019 | 0.0 | 68.59 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.14 Comm | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004134 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546 3.7246356 3.7246356 5408.0623 5426.65 5351.0151 5446.5217 3.7246356 0 547 3.7246356 3.7246356 5408.0623 5426.65 5351.0151 5446.5217 3.7246356 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72463557709 3.72463557709 3.72463557709 Force two-norm initial, final = 49.7771 49.7771 Force max component initial, final = 28.9423 28.9423 Final line search alpha, max atom move = 2.57428e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 69.07 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.14 Comm | 0.000139 | 0.000139 | 0.000139 | 0.0 | 5.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004201 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547 3.7296051 3.7296051 5398.8726 5426.2469 5326.3643 5444.0067 3.7296051 0 548 3.7296051 3.7296051 5398.8726 5426.2469 5326.3643 5444.0067 3.7296051 0 Loop time of 0.00271988 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72960514773 3.72960514773 3.72960514773 Force two-norm initial, final = 49.6933 49.6933 Force max component initial, final = 28.929 28.929 Final line search alpha, max atom move = 2.57547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 68.06 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.81 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004056 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548 3.7267791 3.7267791 5370.9041 5412.469 5290.1705 5410.0729 3.7267791 0 549 3.7267791 3.7267791 5370.9041 5412.469 5290.1705 5410.0729 3.7267791 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72677912914 3.72677912914 3.72677912914 Force two-norm initial, final = 49.4364 49.4364 Force max component initial, final = 28.7614 28.7614 Final line search alpha, max atom move = 2.59048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 68.84 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 9.99 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.000422 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549 3.7133779 3.7133779 5344.2798 5392.583 5274.9045 5365.3518 3.7133779 0 550 3.7133779 3.7133779 5344.2798 5392.583 5274.9045 5365.3518 3.7133779 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71337785593 3.71337785593 3.71337785593 Force two-norm initial, final = 49.1908 49.1908 Force max component initial, final = 28.6557 28.6557 Final line search alpha, max atom move = 2.60003e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 67.44 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 10.93 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004272 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550 3.7019111 3.7019111 5337.6596 5375.5015 5296.4814 5340.9959 3.7019111 0 551 3.7019111 3.7019111 5337.6596 5375.5015 5296.4814 5340.9959 3.7019111 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70191105092 3.70191105092 3.70191105092 Force two-norm initial, final = 49.1286 49.1286 Force max component initial, final = 28.5649 28.5649 Final line search alpha, max atom move = 2.60829e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 68.33 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.54 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004125 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 552 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.3999 49.3999 Force max component initial, final = 28.5812 28.5812 Final line search alpha, max atom move = 2.60682e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001862 | 0.001862 | 0.001862 | 0.0 | 67.81 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.41 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.50 Other | | 0.000432 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 553 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.0025 49.0025 Force max component initial, final = 28.4297 28.4297 Final line search alpha, max atom move = 2.62071e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 68.46 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 10.33 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.53 Other | | 0.0004098 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553 3.7288528 3.7288528 5377.9807 5374.1288 5366.1966 5393.6165 3.7288528 0 554 3.7288528 3.7288528 5377.9807 5374.1288 5366.1966 5393.6165 3.7288528 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72885283971 3.72885283971 3.72885283971 Force two-norm initial, final = 49.4989 49.4989 Force max component initial, final = 28.6612 28.6612 Final line search alpha, max atom move = 2.59953e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 68.13 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.45 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004137 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554 3.7394393 3.7394393 5409.1767 5388.7331 5394.446 5444.3509 3.7394393 0 555 3.7394393 3.7394393 5409.1767 5388.7331 5394.446 5444.3509 3.7394393 0 Loop time of 0.00432706 on 1 procs for 1 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 = 3.73943928864 3.73943928864 3.73943928864 Force two-norm initial, final = 49.7864 49.7864 Force max component initial, final = 28.9308 28.9308 Final line search alpha, max atom move = 2.57531e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028417 | 0.0028417 | 0.0028417 | 0.0 | 65.67 Neigh | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 10.22 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.31 Other | | 0.0007749 | | | 17.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555 3.7497993 3.7497993 5395.5149 5369.2042 5377.8315 5439.509 3.7497993 0 556 3.7497993 3.7497993 5395.5149 5369.2042 5377.8315 5439.509 3.7497993 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74979927112 3.74979927112 3.74979927112 Force two-norm initial, final = 49.661 49.661 Force max component initial, final = 28.9051 28.9051 Final line search alpha, max atom move = 2.5776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 68.20 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.31 Comm | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 6.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004022 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556 3.7536333 3.7536333 5399.4709 5361.8724 5383.6518 5452.8883 3.7536333 0 557 3.7536333 3.7536333 5399.4709 5361.8724 5383.6518 5452.8883 3.7536333 0 Loop time of 0.004287 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 = 3.75363330643 3.75363330643 3.75363330643 Force two-norm initial, final = 49.6979 49.6979 Force max component initial, final = 28.9762 28.9762 Final line search alpha, max atom move = 2.57128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029492 | 0.0029492 | 0.0029492 | 0.0 | 68.79 Neigh | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 8.02 Comm | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.47 Other | | 0.0007443 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557 3.7681607 3.7681607 5415.277 5377.5095 5387.3996 5480.9221 3.7681607 0 558 3.7681607 3.7681607 5415.277 5377.5095 5387.3996 5480.9221 3.7681607 0 Loop time of 0.00456595 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 = 3.76816065311 3.76816065311 3.76816065311 Force two-norm initial, final = 49.8439 49.8439 Force max component initial, final = 29.1251 29.1251 Final line search alpha, max atom move = 2.55813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003022 | 0.003022 | 0.003022 | 0.0 | 66.18 Neigh | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 10.16 Comm | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0008125 | | | 17.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558 3.8068653 3.8068653 5355.1155 5266.7462 5383.7276 5414.8728 3.8068653 0 559 3.8068653 3.8068653 5355.1155 5266.7462 5383.7276 5414.8728 3.8068653 0 Loop time of 0.00342393 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 = 3.80686530596 3.80686530596 3.80686530596 Force two-norm initial, final = 49.2918 49.2918 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 65.24 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 13.43 Comm | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.52 Other | | 0.0005186 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559 3.835653 3.835653 5328.6446 5221.8408 5382.1051 5381.9878 3.835653 0 560 3.835653 3.835653 5328.6446 5221.8408 5382.1051 5381.9878 3.835653 0 Loop time of 0.00277305 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83565299222 3.83565299222 3.83565299222 Force two-norm initial, final = 49.0496 49.0496 Force max component initial, final = 28.6 28.6 Final line search alpha, max atom move = 2.60509e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 68.49 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.60 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004139 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560 3.8470686 3.8470686 5359.7696 5273.1531 5385.3927 5420.7632 3.8470686 0 561 3.8470686 3.8470686 5359.7696 5273.1531 5385.3927 5420.7632 3.8470686 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8470686474 3.8470686474 3.8470686474 Force two-norm initial, final = 49.3345 49.3345 Force max component initial, final = 28.8055 28.8055 Final line search alpha, max atom move = 2.58652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001843 | 0.001843 | 0.001843 | 0.0 | 67.41 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.58 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004356 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561 3.8413982 3.8413982 5337.709 5237.0555 5383.113 5392.9586 3.8413982 0 562 3.8413982 3.8413982 5337.709 5237.0555 5383.113 5392.9586 3.8413982 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84139815388 3.84139815388 3.84139815388 Force two-norm initial, final = 49.1325 49.1325 Force max component initial, final = 28.6577 28.6577 Final line search alpha, max atom move = 2.59985e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 67.84 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.06 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004187 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562 3.8182447 3.8182447 5336.0209 5233.9988 5382.3241 5391.74 3.8182447 0 563 3.8182447 3.8182447 5336.0209 5233.9988 5382.3241 5391.74 3.8182447 0 Loop time of 0.00423598 on 1 procs for 1 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 = 3.81824466007 3.81824466007 3.81824466007 Force two-norm initial, final = 49.1171 49.1171 Force max component initial, final = 28.6512 28.6512 Final line search alpha, max atom move = 2.60044e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029411 | 0.0029411 | 0.0029411 | 0.0 | 69.43 Neigh | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 7.94 Comm | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.39 Other | | 0.0007136 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563 3.7803751 3.7803751 5404.3896 5354.9098 5387.1421 5471.1168 3.7803751 0 564 3.7803751 3.7803751 5404.3896 5354.9098 5387.1421 5471.1168 3.7803751 0 Loop time of 0.00448394 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 = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7439 49.7439 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029938 | 0.0029938 | 0.0029938 | 0.0 | 66.77 Neigh | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 10.18 Comm | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.29 Other | | 0.0007651 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564 3.7539024 3.7539024 5407.4455 5371.9564 5385.1533 5465.2269 3.7539024 0 565 3.7539024 3.7539024 5407.4455 5371.9564 5385.1533 5465.2269 3.7539024 0 Loop time of 0.00363493 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 = 3.75390243449 3.75390243449 3.75390243449 Force two-norm initial, final = 49.7714 49.7714 Force max component initial, final = 29.0417 29.0417 Final line search alpha, max atom move = 2.56547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023735 | 0.0023735 | 0.0023735 | 0.0 | 65.30 Neigh | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 11.85 Comm | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.27 Other | | 0.0006146 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565 3.7528318 3.7528318 5398.8918 5368.3394 5381.9804 5446.3558 3.7528318 0 566 3.7528318 3.7528318 5398.8918 5368.3394 5381.9804 5446.3558 3.7528318 0 Loop time of 0.00273919 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75283176751 3.75283176751 3.75283176751 Force two-norm initial, final = 49.6922 49.6922 Force max component initial, final = 28.9415 28.9415 Final line search alpha, max atom move = 2.57436e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 68.55 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.66 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.17 Other | | 0.000412 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566 3.7426559 3.7426559 5409.8471 5386.5921 5393.9453 5449.0039 3.7426559 0 567 3.7426559 3.7426559 5409.8471 5386.5921 5393.9453 5449.0039 3.7426559 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74265594933 3.74265594933 3.74265594933 Force two-norm initial, final = 49.7927 49.7927 Force max component initial, final = 28.9555 28.9555 Final line search alpha, max atom move = 2.57311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 68.10 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.33 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004172 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567 3.7326744 3.7326744 5392.9616 5382.0144 5380.4148 5416.4555 3.7326744 0 568 3.7326744 3.7326744 5392.9616 5382.0144 5380.4148 5416.4555 3.7326744 0 Loop time of 0.00454903 on 1 procs for 1 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 = 3.73267439498 3.73267439498 3.73267439498 Force two-norm initial, final = 49.6369 49.6369 Force max component initial, final = 28.7826 28.7826 Final line search alpha, max atom move = 2.58857e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030494 | 0.0030494 | 0.0030494 | 0.0 | 67.03 Neigh | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 10.64 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.52 Other | | 0.0007451 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568 3.720236 3.720236 5339.8803 5355.5912 5325.0353 5339.0143 3.720236 0 569 3.720236 3.720236 5339.8803 5355.5912 5325.0353 5339.0143 3.720236 0 Loop time of 0.00370908 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7202360145 3.7202360145 3.7202360145 Force two-norm initial, final = 49.1483 49.1483 Force max component initial, final = 28.4591 28.4591 Final line search alpha, max atom move = 2.61799e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024159 | 0.0024159 | 0.0024159 | 0.0 | 65.13 Neigh | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 12.05 Comm | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.24 Other | | 0.0006256 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569 3.7096808 3.7096808 5312.2639 5352.8216 5280.7677 5303.2024 3.7096808 0 570 3.7096808 3.7096808 5312.2639 5352.8216 5280.7677 5303.2024 3.7096808 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70968083293 3.70968083293 3.70968083293 Force two-norm initial, final = 48.8948 48.8948 Force max component initial, final = 28.4444 28.4444 Final line search alpha, max atom move = 2.61935e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 68.20 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.44 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004215 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570 3.7117762 3.7117762 5336.4871 5381.5698 5281.2688 5346.6227 3.7117762 0 571 3.7117762 3.7117762 5336.4871 5381.5698 5281.2688 5346.6227 3.7117762 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71177622866 3.71177622866 3.71177622866 Force two-norm initial, final = 49.1184 49.1184 Force max component initial, final = 28.5972 28.5972 Final line search alpha, max atom move = 2.60535e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 68.53 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.54 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004075 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571 3.7251029 3.7251029 5383.7815 5414.8242 5315.6095 5420.9107 3.7251029 0 572 3.7251029 3.7251029 5383.7815 5414.8242 5315.6095 5420.9107 3.7251029 0 Loop time of 0.00444984 on 1 procs for 1 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 = 3.72510294574 3.72510294574 3.72510294574 Force two-norm initial, final = 49.5541 49.5541 Force max component initial, final = 28.8063 28.8063 Final line search alpha, max atom move = 2.58645e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030162 | 0.0030162 | 0.0030162 | 0.0 | 67.78 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 10.00 Comm | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.0007396 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572 3.7352663 3.7352663 5421.0078 5435.1716 5350.6479 5477.2037 3.7352663 0 573 3.7352663 3.7352663 5421.0078 5435.1716 5350.6479 5477.2037 3.7352663 0 Loop time of 0.00330305 on 1 procs for 1 steps with 116 atoms 121.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7352662963 3.7352662963 3.7352662963 Force two-norm initial, final = 49.8972 49.8972 Force max component initial, final = 29.1054 29.1054 Final line search alpha, max atom move = 2.55986e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 64.98 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 13.14 Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.38 Other | | 0.0005181 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573 3.7322417 3.7322417 5429.7869 5437.3709 5368.9698 5483.0201 3.7322417 0 574 3.7322417 3.7322417 5429.7869 5437.3709 5368.9698 5483.0201 3.7322417 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224173546 3.73224173546 3.73224173546 Force two-norm initial, final = 49.9775 49.9775 Force max component initial, final = 29.1363 29.1363 Final line search alpha, max atom move = 2.55715e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 68.18 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.32 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004156 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574 3.7248143 3.7248143 5414.8239 5424.4652 5367.8854 5452.1212 3.7248143 0 575 3.7248143 3.7248143 5414.8239 5424.4652 5367.8854 5452.1212 3.7248143 0 Loop time of 0.00450397 on 1 procs for 1 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 = 3.72481431393 3.72481431393 3.72481431393 Force two-norm initial, final = 49.8389 49.8389 Force max component initial, final = 28.9721 28.9721 Final line search alpha, max atom move = 2.57164e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030146 | 0.0030146 | 0.0030146 | 0.0 | 66.93 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 10.08 Comm | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007765 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575 3.7278949 3.7278949 5375.0491 5392.6152 5345.0828 5387.4492 3.7278949 0 576 3.7278949 3.7278949 5375.0491 5392.6152 5345.0828 5387.4492 3.7278949 0 Loop time of 0.00284505 on 1 procs for 1 steps with 116 atoms 140.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72789492288 3.72789492288 3.72789492288 Force two-norm initial, final = 49.4722 49.4722 Force max component initial, final = 28.6559 28.6559 Final line search alpha, max atom move = 2.60002e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019245 | 0.0019245 | 0.0019245 | 0.0 | 67.64 Neigh | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 11.61 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.46 Other | | 0.0004194 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576 3.7469226 3.7469226 5332.1356 5354.0292 5309.3611 5333.0165 3.7469226 0 577 3.7469226 3.7469226 5332.1356 5354.0292 5309.3611 5333.0165 3.7469226 0 Loop time of 0.00274515 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74692260436 3.74692260436 3.74692260436 Force two-norm initial, final = 49.0772 49.0772 Force max component initial, final = 28.4508 28.4508 Final line search alpha, max atom move = 2.61876e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018907 | 0.0018907 | 0.0018907 | 0.0 | 68.87 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.24 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.000411 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577 3.7719625 3.7719625 5309.8786 5325.9642 5285.1919 5318.4797 3.7719625 0 578 3.7719625 3.7719625 5309.8786 5325.9642 5285.1919 5318.4797 3.7719625 0 Loop time of 0.00274801 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77196247943 3.77196247943 3.77196247943 Force two-norm initial, final = 48.8723 48.8723 Force max component initial, final = 28.3017 28.3017 Final line search alpha, max atom move = 2.63255e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 66.75 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.22 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004656 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578 3.7890154 3.7890154 5330.6793 5327.7783 5301.948 5362.3117 3.7890154 0 579 3.7890154 3.7890154 5330.6793 5327.7783 5301.948 5362.3117 3.7890154 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78901535645 3.78901535645 3.78901535645 Force two-norm initial, final = 49.064 49.064 Force max component initial, final = 28.4949 28.4949 Final line search alpha, max atom move = 2.61471e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 68.48 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.52 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.15 Other | | 0.0004108 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579 3.7866282 3.7866282 5389.1027 5361.7084 5356.6361 5448.9636 3.7866282 0 580 3.7866282 3.7866282 5389.1027 5361.7084 5356.6361 5448.9636 3.7866282 0 Loop time of 0.00279808 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78662818442 3.78662818442 3.78662818442 Force two-norm initial, final = 49.6027 49.6027 Force max component initial, final = 28.9553 28.9553 Final line search alpha, max atom move = 2.57313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 67.98 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 9.97 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.0004537 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580 3.7635167 3.7635167 5420.1728 5378.2653 5385.6998 5496.5532 3.7635167 0 581 3.7635167 3.7635167 5420.1728 5378.2653 5385.6998 5496.5532 3.7635167 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76351665641 3.76351665641 3.76351665641 Force two-norm initial, final = 49.8897 49.8897 Force max component initial, final = 29.2082 29.2082 Final line search alpha, max atom move = 2.55085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 67.84 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.43 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0004194 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581 3.7460123 3.7460123 5401.8671 5351.0359 5368.7042 5485.8611 3.7460123 0 582 3.7460123 3.7460123 5401.8671 5351.0359 5368.7042 5485.8611 3.7460123 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74601229174 3.74601229174 3.74601229174 Force two-norm initial, final = 49.7217 49.7217 Force max component initial, final = 29.1514 29.1514 Final line search alpha, max atom move = 2.55582e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 66.98 Neigh | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 11.42 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004246 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582 3.7721631 3.7721631 5425.6526 5374.7068 5375.0279 5527.2232 3.7721631 0 583 3.7721631 3.7721631 5425.6526 5374.7068 5375.0279 5527.2232 3.7721631 0 Loop time of 0.00358105 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77216307286 3.77216307286 3.77216307286 Force two-norm initial, final = 49.942 49.942 Force max component initial, final = 29.3712 29.3712 Final line search alpha, max atom move = 2.5367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 68.58 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 7.87 Comm | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.25 Other | | 0.0006263 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583 3.8148135 3.8148135 5359.0608 5257.1256 5366.0324 5454.0244 3.8148135 0 584 3.8148135 3.8148135 5359.0608 5257.1256 5366.0324 5454.0244 3.8148135 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8148135092 3.8148135092 3.8148135092 Force two-norm initial, final = 49.3302 49.3302 Force max component initial, final = 28.9822 28.9822 Final line search alpha, max atom move = 2.57074e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 68.88 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.18 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004084 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584 3.8388298 3.8388298 5326.8654 5206.4168 5361.0148 5413.1647 3.8388298 0 585 3.8388298 3.8388298 5326.8654 5206.4168 5361.0148 5413.1647 3.8388298 0 Loop time of 0.00263 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8388298238 3.8388298238 3.8388298238 Force two-norm initial, final = 49.035 49.035 Force max component initial, final = 28.7651 28.7651 Final line search alpha, max atom move = 5.18029e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 66.87 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.76 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.44 Other | | 0.0004215 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585 3.8421739 3.8421739 5328.3978 5209.678 5361.1049 5414.4106 3.8421739 0 586 3.8421739 3.8421739 5328.3978 5209.678 5361.1049 5414.4106 3.8421739 0 Loop time of 0.00266194 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8421738786 3.8421738786 3.8421738786 Force two-norm initial, final = 49.0489 49.0489 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 5.1791e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 68.37 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.63 Comm | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004091 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586 3.8252187 3.8252187 5341.6254 5228.4751 5363.4733 5432.9277 3.8252187 0 587 3.8252187 3.8252187 5341.6254 5228.4751 5363.4733 5432.9277 3.8252187 0 Loop time of 0.00261712 on 1 procs for 1 steps with 116 atoms 152.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82521868776 3.82521868776 3.82521868776 Force two-norm initial, final = 49.1704 49.1704 Force max component initial, final = 28.8701 28.8701 Final line search alpha, max atom move = 5.16145e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 67.97 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.81 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.33 Other | | 0.0003965 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587 3.7871548 3.7871548 5410.7311 5346.1175 5373.1479 5512.928 3.7871548 0 588 3.7871548 3.7871548 5410.7311 5346.1175 5373.1479 5512.928 3.7871548 0 Loop time of 0.00290704 on 1 procs for 1 steps with 116 atoms 137.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78715475013 3.78715475013 3.78715475013 Force two-norm initial, final = 49.8048 49.8048 Force max component initial, final = 29.2952 29.2952 Final line search alpha, max atom move = 2.54327e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002008 | 0.002008 | 0.002008 | 0.0 | 69.07 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 9.94 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.27 Other | | 0.0004475 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588 3.7495565 3.7495565 5423.199 5380.0408 5374.2588 5515.2974 3.7495565 0 589 3.7495565 3.7495565 5423.199 5380.0408 5374.2588 5515.2974 3.7495565 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74955647668 3.74955647668 3.74955647668 Force two-norm initial, final = 49.9187 49.9187 Force max component initial, final = 29.3078 29.3078 Final line search alpha, max atom move = 2.54218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 68.74 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.12 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.27 Other | | 0.0004172 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589 3.7552917 3.7552917 5420.3343 5376.0415 5385.2888 5499.6725 3.7552917 0 590 3.7552917 3.7552917 5420.3343 5376.0415 5385.2888 5499.6725 3.7552917 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75529172853 3.75529172853 3.75529172853 Force two-norm initial, final = 49.8913 49.8913 Force max component initial, final = 29.2248 29.2248 Final line search alpha, max atom move = 2.5494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 68.25 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 10.92 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004072 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590 3.7803751 3.7803751 5404.3896 5370.7699 5371.282 5471.1168 3.7803751 0 591 3.7803751 3.7803751 5404.3896 5370.7699 5371.282 5471.1168 3.7803751 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7438 49.7438 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 68.56 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.39 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004144 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591 3.7909041 3.7909041 5346.8839 5335.8603 5316.9957 5387.7957 3.7909041 0 592 3.7909041 3.7909041 5346.8839 5335.8603 5316.9957 5387.7957 3.7909041 0 Loop time of 0.00270391 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79090411539 3.79090411539 3.79090411539 Force two-norm initial, final = 49.2133 49.2133 Force max component initial, final = 28.6303 28.6303 Final line search alpha, max atom move = 2.60234e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 68.18 Neigh | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 10.96 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.53 Other | | 0.0004072 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592 3.7791335 3.7791335 5312.4374 5323.3216 5286.1859 5327.8048 3.7791335 0 593 3.7791335 3.7791335 5312.4374 5323.3216 5286.1859 5327.8048 3.7791335 0 Loop time of 0.00278687 on 1 procs for 1 steps with 116 atoms 143.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77913345094 3.77913345094 3.77913345094 Force two-norm initial, final = 48.8959 48.8959 Force max component initial, final = 28.3115 28.3115 Final line search alpha, max atom move = 2.63165e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 68.84 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.48 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004127 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593 3.7553244 3.7553244 5319.3071 5341.2009 5296.812 5319.9085 3.7553244 0 594 3.7553244 3.7553244 5319.3071 5341.2009 5296.812 5319.9085 3.7553244 0 Loop time of 0.00375581 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 = 3.75532440627 3.75532440627 3.75532440627 Force two-norm initial, final = 48.9591 48.9591 Force max component initial, final = 28.3827 28.3827 Final line search alpha, max atom move = 2.62504e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026174 | 0.0026174 | 0.0026174 | 0.0 | 69.69 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 7.54 Comm | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.42 Other | | 0.0006392 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594 3.732711 3.732711 5360.5163 5380.2189 5334.4321 5366.8978 3.732711 0 595 3.732711 3.732711 5360.5163 5380.2189 5334.4321 5366.8978 3.732711 0 Loop time of 0.00455499 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 = 3.73271104404 3.73271104404 3.73271104404 Force two-norm initial, final = 49.3384 49.3384 Force max component initial, final = 28.59 28.59 Final line search alpha, max atom move = 2.60601e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 67.61 Neigh | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 9.84 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.000766 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595 3.7240059 3.7240059 5403.4313 5415.524 5362.3564 5432.4134 3.7240059 0 596 3.7240059 3.7240059 5403.4313 5415.524 5362.3564 5432.4134 3.7240059 0 Loop time of 0.00453997 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 = 3.72400593867 3.72400593867 3.72400593867 Force two-norm initial, final = 49.7338 49.7338 Force max component initial, final = 28.8674 28.8674 Final line search alpha, max atom move = 2.58097e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030043 | 0.0030043 | 0.0030043 | 0.0 | 66.17 Neigh | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 10.25 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.0008066 | | | 17.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596 3.7295038 3.7295038 5427.8566 5435.1163 5371.1808 5477.2727 3.7295038 0 597 3.7295038 3.7295038 5427.8566 5435.1163 5371.1808 5477.2727 3.7295038 0 Loop time of 0.00453186 on 1 procs for 1 steps with 116 atoms 176.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295038062 3.7295038062 3.7295038062 Force two-norm initial, final = 49.9595 49.9595 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030012 | 0.0030012 | 0.0030012 | 0.0 | 66.22 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 10.00 Comm | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.34 Other | | 0.0008037 | | | 17.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597 3.7356543 3.7356543 5426.5159 5437.4715 5358.4793 5483.5968 3.7356543 0 598 3.7356543 3.7356543 5426.5159 5437.4715 5358.4793 5483.5968 3.7356543 0 Loop time of 0.00452805 on 1 procs for 1 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 = 3.7356543332 3.7356543332 3.7356543332 Force two-norm initial, final = 49.9478 49.9478 Force max component initial, final = 29.1394 29.1394 Final line search alpha, max atom move = 2.55688e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030384 | 0.0030384 | 0.0030384 | 0.0 | 67.10 Neigh | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 9.65 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007808 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598 3.7296051 3.7296051 5398.8726 5423.5548 5329.0564 5444.0067 3.7296051 0 599 3.7296051 3.7296051 5398.8726 5423.5548 5329.0564 5444.0067 3.7296051 0 Loop time of 0.00451493 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 = 3.72960514773 3.72960514773 3.72960514773 Force two-norm initial, final = 49.6932 49.6932 Force max component initial, final = 28.929 28.929 Final line search alpha, max atom move = 2.57547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030115 | 0.0030115 | 0.0030115 | 0.0 | 66.70 Neigh | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 10.27 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.32 Other | | 0.0007751 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599 3.7156183 3.7156183 5350.7687 5393.0317 5289.4465 5369.8279 3.7156183 0 600 3.7156183 3.7156183 5350.7687 5393.0317 5289.4465 5369.8279 3.7156183 0 Loop time of 0.0027082 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71561829456 3.71561829456 3.71561829456 Force two-norm initial, final = 49.25 49.25 Force max component initial, final = 28.6581 28.6581 Final line search alpha, max atom move = 2.59982e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 67.85 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.19 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004294 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600 3.7086117 3.7086117 5315.4189 5359.8384 5276.4337 5309.9846 3.7086117 0 601 3.7086117 3.7086117 5315.4189 5359.8384 5276.4337 5309.9846 3.7086117 0 Loop time of 0.00277114 on 1 procs for 1 steps with 116 atoms 144.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70861171543 3.70861171543 3.70861171543 Force two-norm initial, final = 48.9241 48.9241 Force max component initial, final = 28.4817 28.4817 Final line search alpha, max atom move = 2.61592e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001879 | 0.001879 | 0.001879 | 0.0 | 67.81 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.21 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.47 Other | | 0.0004435 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 602 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 Loop time of 0.00378394 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 = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.0025 49.0025 Force max component initial, final = 28.4297 28.4297 Final line search alpha, max atom move = 2.62071e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026293 | 0.0026293 | 0.0026293 | 0.0 | 69.49 Neigh | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 7.72 Comm | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.32 Other | | 0.0006387 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 603 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 Loop time of 0.00444412 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 = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8155 48.8155 Force max component initial, final = 28.3432 28.3432 Final line search alpha, max atom move = 2.6287e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003015 | 0.003015 | 0.003015 | 0.0 | 67.84 Neigh | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 9.52 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.46 Other | | 0.0007405 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603 3.7498728 3.7498728 5343.0587 5348.2283 5322.3152 5358.6325 3.7498728 0 604 3.7498728 3.7498728 5343.0587 5348.2283 5322.3152 5358.6325 3.7498728 0 Loop time of 0.00443506 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 = 3.74987276704 3.74987276704 3.74987276704 Force two-norm initial, final = 49.1776 49.1776 Force max component initial, final = 28.4753 28.4753 Final line search alpha, max atom move = 2.61651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029805 | 0.0029805 | 0.0029805 | 0.0 | 67.20 Neigh | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 10.71 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.44 Other | | 0.0007124 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604 3.7581912 3.7581912 5400.2874 5380.54 5377.5989 5442.7233 3.7581912 0 605 3.7581912 3.7581912 5400.2874 5380.54 5377.5989 5442.7233 3.7581912 0 Loop time of 0.00439501 on 1 procs for 1 steps with 116 atoms 182.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75819119189 3.75819119189 3.75819119189 Force two-norm initial, final = 49.7049 49.7049 Force max component initial, final = 28.9222 28.9222 Final line search alpha, max atom move = 2.57608e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029683 | 0.0029683 | 0.0029683 | 0.0 | 67.54 Neigh | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 9.46 Comm | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.0007386 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605 3.7558042 3.7558042 5414.2914 5382.6725 5389.887 5470.3148 3.7558042 0 606 3.7558042 3.7558042 5414.2914 5382.6725 5389.887 5470.3148 3.7558042 0 Loop time of 0.00436783 on 1 procs for 1 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 = 3.75580417197 3.75580417197 3.75580417197 Force two-norm initial, final = 49.8343 49.8343 Force max component initial, final = 29.0688 29.0688 Final line search alpha, max atom move = 2.56309e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029743 | 0.0029743 | 0.0029743 | 0.0 | 68.09 Neigh | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 9.59 Comm | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.42 Other | | 0.0007162 | | | 16.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606 3.7522429 3.7522429 5401.1409 5361.6681 5377.4761 5464.2785 3.7522429 0 607 3.7522429 3.7522429 5401.1409 5361.6681 5377.4761 5464.2785 3.7522429 0 Loop time of 0.00438309 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 = 3.75224286387 3.75224286387 3.75224286387 Force two-norm initial, final = 49.7137 49.7137 Force max component initial, final = 29.0367 29.0367 Final line search alpha, max atom move = 2.56592e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029552 | 0.0029552 | 0.0029552 | 0.0 | 67.42 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.43 Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.34 Other | | 0.0007257 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607 3.7635167 3.7635167 5420.1728 5382.9383 5381.0268 5496.5532 3.7635167 0 608 3.7635167 3.7635167 5420.1728 5382.9383 5381.0268 5496.5532 3.7635167 0 Loop time of 0.00293088 on 1 procs for 1 steps with 116 atoms 136.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76351665641 3.76351665641 3.76351665641 Force two-norm initial, final = 49.8896 49.8896 Force max component initial, final = 29.2082 29.2082 Final line search alpha, max atom move = 2.55085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 64.57 Neigh | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 13.04 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.34 Other | | 0.0004857 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608 3.80443 3.80443 5369.093 5288.523 5376.7138 5442.0423 3.80443 0 609 3.80443 3.80443 5369.093 5288.523 5376.7138 5442.0423 3.80443 0 Loop time of 0.0026989 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80442999869 3.80442999869 3.80442999869 Force two-norm initial, final = 49.4204 49.4204 Force max component initial, final = 28.9185 28.9185 Final line search alpha, max atom move = 2.5764e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 68.57 Neigh | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 11.09 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0003955 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609 3.8358129 3.8358129 5327.6906 5218.9778 5372.6001 5391.4939 3.8358129 0 610 3.8358129 3.8358129 5327.6906 5218.9778 5372.6001 5391.4939 3.8358129 0 Loop time of 0.00268817 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8358128668 3.8358128668 3.8358128668 Force two-norm initial, final = 49.0411 49.0411 Force max component initial, final = 28.6499 28.6499 Final line search alpha, max atom move = 2.60056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 67.63 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.41 Comm | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 7.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0003889 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610 3.8480731 3.8480731 5347.8489 5252.7533 5374.9758 5415.8177 3.8480731 0 611 3.8480731 3.8480731 5347.8489 5252.7533 5374.9758 5415.8177 3.8480731 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84807305356 3.84807305356 3.84807305356 Force two-norm initial, final = 49.2256 49.2256 Force max component initial, final = 28.7792 28.7792 Final line search alpha, max atom move = 2.58888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 68.79 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.48 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004053 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1576 ave 1576 max 1576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611 3.8419849 3.8419849 5330.6251 5224.3669 5372.9678 5394.5407 3.8419849 0 612 3.8419849 3.8419849 5330.6251 5224.3669 5372.9678 5394.5407 3.8419849 0 Loop time of 0.0026722 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84198491078 3.84198491078 3.84198491078 Force two-norm initial, final = 49.0678 49.0678 Force max component initial, final = 28.6661 28.6661 Final line search alpha, max atom move = 2.59909e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 69.45 Neigh | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 10.10 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.000386 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612 3.8169437 3.8169437 5345.0618 5247.6622 5374.2877 5413.2354 3.8169437 0 613 3.8169437 3.8169437 5345.0618 5247.6622 5374.2877 5413.2354 3.8169437 0 Loop time of 0.00393009 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 = 3.81694374251 3.81694374251 3.81694374251 Force two-norm initial, final = 49.2001 49.2001 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 70.21 Neigh | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 8.25 Comm | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.35 Other | | 0.0006123 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613 3.7759671 3.7759671 5413.6034 5368.1384 5380.8161 5491.8557 3.7759671 0 614 3.7759671 3.7759671 5413.6034 5368.1384 5380.8161 5491.8557 3.7759671 0 Loop time of 0.00315499 on 1 procs for 1 steps with 116 atoms 126.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77596712606 3.77596712606 3.77596712606 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 29.1832 29.1832 Final line search alpha, max atom move = 2.55303e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 66.62 Neigh | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 11.89 Comm | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.46 Other | | 0.0004871 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614 3.7513833 3.7513833 5402.7912 5360.7365 5378.1567 5469.4805 3.7513833 0 615 3.7513833 3.7513833 5402.7912 5360.7365 5378.1567 5469.4805 3.7513833 0 Loop time of 0.00451589 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 = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7291 49.7291 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029905 | 0.0029905 | 0.0029905 | 0.0 | 66.22 Neigh | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 10.21 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.27 Other | | 0.0008039 | | | 17.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615 3.7539024 3.7539024 5407.4455 5373.6054 5383.5042 5465.2269 3.7539024 0 616 3.7539024 3.7539024 5407.4455 5373.6054 5383.5042 5465.2269 3.7539024 0 Loop time of 0.00265002 on 1 procs for 1 steps with 116 atoms 150.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75390243449 3.75390243449 3.75390243449 Force two-norm initial, final = 49.7714 49.7714 Force max component initial, final = 29.0417 29.0417 Final line search alpha, max atom move = 2.56547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018167 | 0.0018167 | 0.0018167 | 0.0 | 68.56 Neigh | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 10.26 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004089 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616 3.7583597 3.7583597 5410.297 5385.4268 5386.7807 5458.6836 3.7583597 0 617 3.7583597 3.7583597 5410.297 5385.4268 5386.7807 5458.6836 3.7583597 0 Loop time of 0.00268888 on 1 procs for 1 steps with 116 atoms 148.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75835968314 3.75835968314 3.75835968314 Force two-norm initial, final = 49.7972 49.7972 Force max component initial, final = 29.007 29.007 Final line search alpha, max atom move = 2.56855e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 68.39 Neigh | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 11.19 Comm | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0003979 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617 3.7540526 3.7540526 5365.9599 5361.1585 5344.763 5391.9583 3.7540526 0 618 3.7540526 3.7540526 5365.9599 5361.1585 5344.763 5391.9583 3.7540526 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75405263003 3.75405263003 3.75405263003 Force two-norm initial, final = 49.3885 49.3885 Force max component initial, final = 28.6524 28.6524 Final line search alpha, max atom move = 2.60033e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 69.51 Neigh | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 10.13 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.0003932 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618 3.7382512 3.7382512 5310.5613 5333.6122 5290.1071 5307.9646 3.7382512 0 619 3.7382512 3.7382512 5310.5613 5333.6122 5290.1071 5307.9646 3.7382512 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73825123421 3.73825123421 3.73825123421 Force two-norm initial, final = 48.8786 48.8786 Force max component initial, final = 28.3424 28.3424 Final line search alpha, max atom move = 2.62878e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 69.25 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.05 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.22 Other | | 0.000417 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619 3.7212254 3.7212254 5307.4855 5346.2627 5279.3739 5296.8198 3.7212254 0 620 3.7212254 3.7212254 5307.4855 5346.2627 5279.3739 5296.8198 3.7212254 0 Loop time of 0.00266194 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72122541909 3.72122541909 3.72122541909 Force two-norm initial, final = 48.8508 48.8508 Force max component initial, final = 28.4096 28.4096 Final line search alpha, max atom move = 2.62256e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 68.65 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 10.18 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.67 Other | | 0.0003996 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620 3.7165367 3.7165367 5354.1955 5387.528 5309.5047 5365.5539 3.7165367 0 621 3.7165367 3.7165367 5354.1955 5387.528 5309.5047 5365.5539 3.7165367 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71653667829 3.71653667829 3.71653667829 Force two-norm initial, final = 49.2808 49.2808 Force max component initial, final = 28.6289 28.6289 Final line search alpha, max atom move = 2.60247e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 68.29 Neigh | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 11.80 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0003943 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621 3.7262946 3.7262946 5407.0532 5424.1332 5348.3222 5448.7042 3.7262946 0 622 3.7262946 3.7262946 5407.0532 5424.1332 5348.3222 5448.7042 3.7262946 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72629462291 3.72629462291 3.72629462291 Force two-norm initial, final = 49.7679 49.7679 Force max component initial, final = 28.9539 28.9539 Final line search alpha, max atom move = 2.57325e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 69.11 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.81 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0003893 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622 3.7372916 3.7372916 5436.7826 5441.2743 5371.428 5497.6454 3.7372916 0 623 3.7372916 3.7372916 5436.7826 5441.2743 5371.428 5497.6454 3.7372916 0 Loop time of 0.00338793 on 1 procs for 1 steps with 116 atoms 118.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73729160294 3.73729160294 3.73729160294 Force two-norm initial, final = 50.0423 50.0423 Force max component initial, final = 29.214 29.214 Final line search alpha, max atom move = 2.55034e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 69.93 Neigh | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 8.45 Comm | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.35 Other | | 0.00054 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623 3.7355846 3.7355846 5436.6446 5440.5488 5374.1933 5495.1915 3.7355846 0 624 3.7355846 3.7355846 5436.6446 5440.5488 5374.1933 5495.1915 3.7355846 0 Loop time of 0.00440192 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 = 3.73558462711 3.73558462711 3.73558462711 Force two-norm initial, final = 50.0408 50.0408 Force max component initial, final = 29.201 29.201 Final line search alpha, max atom move = 2.55148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029922 | 0.0029922 | 0.0029922 | 0.0 | 67.97 Neigh | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 10.00 Comm | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.38 Other | | 0.000715 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624 3.7246356 3.7246356 5408.0623 5422.6696 5354.9954 5446.5217 3.7246356 0 625 3.7246356 3.7246356 5408.0623 5422.6696 5354.9954 5446.5217 3.7246356 0 Loop time of 0.00324011 on 1 procs for 1 steps with 116 atoms 123.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72463557709 3.72463557709 3.72463557709 Force two-norm initial, final = 49.7769 49.7769 Force max component initial, final = 28.9423 28.9423 Final line search alpha, max atom move = 2.57428e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 66.20 Neigh | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 13.25 Comm | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.36 Other | | 0.0004783 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625 3.7197557 3.7197557 5356.0422 5384.6016 5319.4087 5364.1163 3.7197557 0 626 3.7197557 3.7197557 5356.0422 5384.6016 5319.4087 5364.1163 3.7197557 0 Loop time of 0.00268817 on 1 procs for 1 steps with 116 atoms 148.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71975571549 3.71975571549 3.71975571549 Force two-norm initial, final = 49.2975 49.2975 Force max component initial, final = 28.6133 28.6133 Final line search alpha, max atom move = 2.60389e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 69.43 Neigh | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 10.24 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.000391 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626 3.7308884 3.7308884 5308.615 5342.5431 5283.7944 5299.5073 3.7308884 0 627 3.7308884 3.7308884 5308.615 5342.5431 5283.7944 5299.5073 3.7308884 0 Loop time of 0.003824 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 = 3.73088835058 3.73088835058 3.73088835058 Force two-norm initial, final = 48.861 48.861 Force max component initial, final = 28.3898 28.3898 Final line search alpha, max atom move = 2.62439e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027211 | 0.0027211 | 0.0027211 | 0.0 | 71.16 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 7.11 Comm | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.31 Other | | 0.000607 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627 3.7514164 3.7514164 5309.0232 5328.5987 5287.0444 5311.4265 3.7514164 0 628 3.7514164 3.7514164 5309.0232 5328.5987 5287.0444 5311.4265 3.7514164 0 Loop time of 0.00423694 on 1 procs for 1 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 = 3.75141638295 3.75141638295 3.75141638295 Force two-norm initial, final = 48.8644 48.8644 Force max component initial, final = 28.3157 28.3157 Final line search alpha, max atom move = 2.63125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 67.58 Neigh | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 10.16 Comm | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.29 Other | | 0.0006983 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628 3.7667238 3.7667238 5358.6315 5352.7801 5333.6868 5389.4274 3.7667238 0 629 3.7667238 3.7667238 5358.6315 5352.7801 5333.6868 5389.4274 3.7667238 0 Loop time of 0.0029099 on 1 procs for 1 steps with 116 atoms 137.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76672381723 3.76672381723 3.76672381723 Force two-norm initial, final = 49.3211 49.3211 Force max component initial, final = 28.639 28.639 Final line search alpha, max atom move = 2.60155e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019455 | 0.0019455 | 0.0019455 | 0.0 | 66.86 Neigh | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 12.68 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.42 Other | | 0.0004206 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629 3.7666552 3.7666552 5409.1885 5381.9323 5381.7326 5463.9005 3.7666552 0 630 3.7666552 3.7666552 5409.1885 5381.9323 5381.7326 5463.9005 3.7666552 0 Loop time of 0.00290608 on 1 procs for 1 steps with 116 atoms 137.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76665521208 3.76665521208 3.76665521208 Force two-norm initial, final = 49.7873 49.7873 Force max component initial, final = 29.0347 29.0347 Final line search alpha, max atom move = 2.5661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 67.81 Neigh | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 10.94 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.21 Other | | 0.0004573 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630 3.7545753 3.7545753 5412.3643 5374.911 5384.8491 5477.3329 3.7545753 0 631 3.7545753 3.7545753 5412.3643 5374.911 5384.8491 5477.3329 3.7545753 0 Loop time of 0.00267291 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75457525806 3.75457525806 3.75457525806 Force two-norm initial, final = 49.8171 49.8171 Force max component initial, final = 29.1061 29.1061 Final line search alpha, max atom move = 2.5598e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 68.99 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.59 Comm | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.35 Other | | 0.000392 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631 3.7498531 3.7498531 5409.4081 5368.2526 5376.34 5483.6316 3.7498531 0 632 3.7498531 3.7498531 5409.4081 5368.2526 5376.34 5483.6316 3.7498531 0 Loop time of 0.00269485 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74985314088 3.74985314088 3.74985314088 Force two-norm initial, final = 49.7904 49.7904 Force max component initial, final = 29.1395 29.1395 Final line search alpha, max atom move = 2.55686e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 69.04 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 10.68 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.47 Other | | 0.0003874 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632 3.779417 3.779417 5412.2765 5361.7769 5377.8568 5497.1958 3.779417 0 633 3.779417 3.779417 5412.2765 5361.7769 5377.8568 5497.1958 3.779417 0 Loop time of 0.00267696 on 1 procs for 1 steps with 116 atoms 149.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77941702727 3.77941702727 3.77941702727 Force two-norm initial, final = 49.8176 49.8176 Force max component initial, final = 29.2116 29.2116 Final line search alpha, max atom move = 2.55055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 69.07 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.57 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0003862 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633 3.8202046 3.8202046 5342.7375 5240.6295 5370.253 5417.3299 3.8202046 0 634 3.8202046 3.8202046 5342.7375 5240.6295 5370.253 5417.3299 3.8202046 0 Loop time of 0.0037899 on 1 procs for 1 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 = 3.8202046382 3.8202046382 3.8202046382 Force two-norm initial, final = 49.1792 49.1792 Force max component initial, final = 28.7872 28.7872 Final line search alpha, max atom move = 2.58816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026915 | 0.0026915 | 0.0026915 | 0.0 | 71.02 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 7.71 Comm | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 5.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.45 Other | | 0.0005922 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634 3.8427776 3.8427776 5330.8809 5222.3161 5368.8351 5401.4916 3.8427776 0 635 3.8427776 3.8427776 5330.8809 5222.3161 5368.8351 5401.4916 3.8427776 0 Loop time of 0.00408411 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 = 3.84277764847 3.84277764847 3.84277764847 Force two-norm initial, final = 49.0705 49.0705 Force max component initial, final = 28.7031 28.7031 Final line search alpha, max atom move = 2.59574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002749 | 0.002749 | 0.002749 | 0.0 | 67.31 Neigh | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 9.89 Comm | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.46 Other | | 0.000689 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635 3.8459189 3.8459189 5339.0837 5235.9028 5369.8313 5411.517 3.8459189 0 636 3.8459189 3.8459189 5339.0837 5235.9028 5369.8313 5411.517 3.8459189 0 Loop time of 0.00384712 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 = 3.8459188654 3.8459188654 3.8459188654 Force two-norm initial, final = 49.1456 49.1456 Force max component initial, final = 28.7563 28.7563 Final line search alpha, max atom move = 2.59094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025558 | 0.0025558 | 0.0025558 | 0.0 | 66.44 Neigh | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 10.76 Comm | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.28 Other | | 0.000648 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636 3.8299912 3.8299912 5331.7019 5222.3771 5368.9816 5403.747 3.8299912 0 637 3.8299912 3.8299912 5331.7019 5222.3771 5368.9816 5403.747 3.8299912 0 Loop time of 0.00265622 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82999117637 3.82999117637 3.82999117637 Force two-norm initial, final = 49.0781 49.0781 Force max component initial, final = 28.715 28.715 Final line search alpha, max atom move = 5.18932e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 68.10 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.73 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0004022 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637 3.7942078 3.7942078 5392.2794 5325.3429 5375.8258 5475.6696 3.7942078 0 638 3.7942078 3.7942078 5392.2794 5325.3429 5375.8258 5475.6696 3.7942078 0 Loop time of 0.00268602 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79420782624 3.79420782624 3.79420782624 Force two-norm initial, final = 49.6337 49.6337 Force max component initial, final = 29.0972 29.0972 Final line search alpha, max atom move = 2.56058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 69.40 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 10.32 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0003903 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638 3.7552917 3.7552917 5420.3343 5383.3659 5377.9644 5499.6725 3.7552917 0 639 3.7552917 3.7552917 5420.3343 5383.3659 5377.9644 5499.6725 3.7552917 0 Loop time of 0.00267386 on 1 procs for 1 steps with 116 atoms 149.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75529172853 3.75529172853 3.75529172853 Force two-norm initial, final = 49.8913 49.8913 Force max component initial, final = 29.2248 29.2248 Final line search alpha, max atom move = 2.5494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 68.45 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.85 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0003989 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639 3.7513833 3.7513833 5402.7912 5363.4403 5375.4529 5469.4805 3.7513833 0 640 3.7513833 3.7513833 5402.7912 5363.4403 5375.4529 5469.4805 3.7513833 0 Loop time of 0.00315595 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7291 49.7291 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021877 | 0.0021877 | 0.0021877 | 0.0 | 69.32 Neigh | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 8.70 Comm | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.48 Other | | 0.0005083 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640 3.7633519 3.7633519 5415.9767 5384.4274 5387.973 5475.5297 3.7633519 0 641 3.7633519 3.7633519 5415.9767 5384.4274 5387.973 5475.5297 3.7633519 0 Loop time of 0.00429702 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 = 3.76335187457 3.76335187457 3.76335187457 Force two-norm initial, final = 49.85 49.85 Force max component initial, final = 29.0965 29.0965 Final line search alpha, max atom move = 2.56065e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028994 | 0.0028994 | 0.0028994 | 0.0 | 67.47 Neigh | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 9.92 Comm | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.53 Other | | 0.0006936 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641 3.768509 3.768509 5380.1345 5365.54 5354.3598 5420.5036 3.768509 0 642 3.768509 3.768509 5380.1345 5365.54 5354.3598 5420.5036 3.768509 0 Loop time of 0.00412607 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 = 3.7685089971 3.7685089971 3.7685089971 Force two-norm initial, final = 49.5193 49.5193 Force max component initial, final = 28.8041 28.8041 Final line search alpha, max atom move = 2.58664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027833 | 0.0027833 | 0.0027833 | 0.0 | 67.46 Neigh | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 9.67 Comm | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 6.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.28 Other | | 0.0006764 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642 3.7577952 3.7577952 5320.8576 5332.8021 5297.7766 5331.9942 3.7577952 0 643 3.7577952 3.7577952 5320.8576 5332.8021 5297.7766 5331.9942 3.7577952 0 Loop time of 0.00285292 on 1 procs for 1 steps with 116 atoms 140.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75779524433 3.75779524433 3.75779524433 Force two-norm initial, final = 48.9733 48.9733 Force max component initial, final = 28.338 28.338 Final line search alpha, max atom move = 2.62918e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 65.62 Neigh | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 13.79 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.24 Other | | 0.0004177 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643 3.7373751 3.7373751 5303.0881 5333.9736 5280.1859 5295.1047 3.7373751 0 644 3.7373751 3.7373751 5303.0881 5333.9736 5280.1859 5295.1047 3.7373751 0 Loop time of 0.00345111 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 = 3.73737507391 3.73737507391 3.73737507391 Force two-norm initial, final = 48.81 48.81 Force max component initial, final = 28.3443 28.3443 Final line search alpha, max atom move = 2.6286e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 68.90 Neigh | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 7.95 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.41 Other | | 0.0005984 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1576 ave 1576 max 1576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644 3.7217355 3.7217355 5336.2851 5368.8595 5304.5308 5335.4649 3.7217355 0 645 3.7217355 3.7217355 5336.2851 5368.8595 5304.5308 5335.4649 3.7217355 0 Loop time of 0.00344396 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 = 3.72173546435 3.72173546435 3.72173546435 Force two-norm initial, final = 49.1156 49.1156 Force max component initial, final = 28.5297 28.5297 Final line search alpha, max atom move = 2.61152e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 66.12 Neigh | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 12.84 Comm | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.55 Other | | 0.0005162 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645 3.7215558 3.7215558 5393.3125 5412.485 5344.9248 5422.5276 3.7215558 0 646 3.7215558 3.7215558 5393.3125 5412.485 5344.9248 5422.5276 3.7215558 0 Loop time of 0.0026691 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72155584922 3.72155584922 3.72155584922 Force two-norm initial, final = 49.6409 49.6409 Force max component initial, final = 28.8148 28.8148 Final line search alpha, max atom move = 2.58567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 69.33 Neigh | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 10.24 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0003896 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646 3.7322417 3.7322417 5429.7869 5436.4629 5369.8779 5483.0201 3.7322417 0 647 3.7322417 3.7322417 5429.7869 5436.4629 5369.8779 5483.0201 3.7322417 0 Loop time of 0.00265288 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224173546 3.73224173546 3.73224173546 Force two-norm initial, final = 49.9775 49.9775 Force max component initial, final = 29.1363 29.1363 Final line search alpha, max atom move = 2.55715e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 68.37 Neigh | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 9.99 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.000406 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647 3.7384883 3.7384883 5441.0863 5443.4501 5375.1642 5504.6447 3.7384883 0 648 3.7384883 3.7384883 5441.0863 5443.4501 5375.1642 5504.6447 3.7384883 0 Loop time of 0.00368285 on 1 procs for 1 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 = 3.7384883049 3.7384883049 3.7384883049 Force two-norm initial, final = 50.082 50.082 Force max component initial, final = 29.2512 29.2512 Final line search alpha, max atom move = 2.5471e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024436 | 0.0024436 | 0.0024436 | 0.0 | 66.35 Neigh | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 12.05 Comm | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.41 Other | | 0.0005808 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648 3.7306107 3.7306107 5419.2692 5431.5593 5357.6885 5468.5597 3.7306107 0 649 3.7306107 3.7306107 5419.2692 5431.5593 5357.6885 5468.5597 3.7306107 0 Loop time of 0.0026319 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73061065569 3.73061065569 3.73061065569 Force two-norm initial, final = 49.8806 49.8806 Force max component initial, final = 29.0595 29.0595 Final line search alpha, max atom move = 2.56391e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001801 | 0.001801 | 0.001801 | 0.0 | 68.43 Neigh | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 10.11 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.34 Other | | 0.0004134 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649 3.7186731 3.7186731 5374.7289 5402.4805 5324.2998 5397.4065 3.7186731 0 650 3.7186731 3.7186731 5374.7289 5402.4805 5324.2998 5397.4065 3.7186731 0 Loop time of 0.00387192 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 = 3.71867308738 3.71867308738 3.71867308738 Force two-norm initial, final = 49.4699 49.4699 Force max component initial, final = 28.7083 28.7083 Final line search alpha, max atom move = 2.59527e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026171 | 0.0026171 | 0.0026171 | 0.0 | 67.59 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 10.79 Comm | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.35 Other | | 0.0006201 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650 3.7178679 3.7178679 5318.1204 5357.6146 5285.1557 5311.5908 3.7178679 0 651 3.7178679 3.7178679 5318.1204 5357.6146 5285.1557 5311.5908 3.7178679 0 Loop time of 0.00408721 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 = 3.71786792833 3.71786792833 3.71786792833 Force two-norm initial, final = 48.9487 48.9487 Force max component initial, final = 28.4699 28.4699 Final line search alpha, max atom move = 2.617e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027678 | 0.0027678 | 0.0027678 | 0.0 | 67.72 Neigh | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 10.08 Comm | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.47 Other | | 0.0006666 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 652 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 Loop time of 0.00268412 on 1 procs for 1 steps with 116 atoms 149.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8155 48.8155 Force max component initial, final = 28.3432 28.3432 Final line search alpha, max atom move = 2.6287e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 68.40 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.44 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004137 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 653 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 Loop time of 0.00277305 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8382 48.8382 Force max component initial, final = 28.3326 28.3326 Final line search alpha, max atom move = 2.62969e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 68.38 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.34 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-06 | 4.2915e-06 | 4.2915e-06 | 0.0 | 0.15 Other | | 0.0004251 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653 3.7714447 3.7714447 5319.5035 5327.9799 5293.9734 5336.5571 3.7714447 0 654 3.7714447 3.7714447 5319.5035 5327.9799 5293.9734 5336.5571 3.7714447 0 Loop time of 0.00416493 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 = 3.77144474693 3.77144474693 3.77144474693 Force two-norm initial, final = 48.9609 48.9609 Force max component initial, final = 28.358 28.358 Final line search alpha, max atom move = 2.62733e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028653 | 0.0028653 | 0.0028653 | 0.0 | 68.80 Neigh | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 8.26 Comm | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.37 Other | | 0.0007174 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654 3.7797664 3.7797664 5374.5767 5357.6294 5345.759 5420.3418 3.7797664 0 655 3.7797664 3.7797664 5374.5767 5357.6294 5345.759 5420.3418 3.7797664 0 Loop time of 0.00359106 on 1 procs for 1 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 = 3.77976637967 3.77976637967 3.77976637967 Force two-norm initial, final = 49.4684 49.4684 Force max component initial, final = 28.8032 28.8032 Final line search alpha, max atom move = 2.58672e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023534 | 0.0023534 | 0.0023534 | 0.0 | 65.54 Neigh | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 12.26 Comm | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.54 Other | | 0.0005746 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655 3.7681607 3.7681607 5415.277 5380.6291 5384.2799 5480.9221 3.7681607 0 656 3.7681607 3.7681607 5415.277 5380.6291 5384.2799 5480.9221 3.7681607 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76816065311 3.76816065311 3.76816065311 Force two-norm initial, final = 49.8439 49.8439 Force max component initial, final = 29.1251 29.1251 Final line search alpha, max atom move = 2.55813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 68.48 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.55 Comm | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004032 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656 3.7498531 3.7498531 5409.4081 5366.5106 5378.082 5483.6316 3.7498531 0 657 3.7498531 3.7498531 5409.4081 5366.5106 5378.082 5483.6316 3.7498531 0 Loop time of 0.00276804 on 1 procs for 1 steps with 116 atoms 144.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74985314088 3.74985314088 3.74985314088 Force two-norm initial, final = 49.7904 49.7904 Force max component initial, final = 29.1395 29.1395 Final line search alpha, max atom move = 2.55686e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 68.81 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.47 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.41 Other | | 0.0004106 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657 3.7565139 3.7565139 5425.0405 5385.6479 5376.4234 5513.0501 3.7565139 0 658 3.7565139 3.7565139 5425.0405 5385.6479 5376.4234 5513.0501 3.7565139 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75651392288 3.75651392288 3.75651392288 Force two-norm initial, final = 49.9353 49.9353 Force max component initial, final = 29.2959 29.2959 Final line search alpha, max atom move = 2.54322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 68.58 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.56 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004132 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658 3.7979777 3.7979777 5388.6419 5313.8364 5372.6202 5479.4692 3.7979777 0 659 3.7979777 3.7979777 5388.6419 5313.8364 5372.6202 5479.4692 3.7979777 0 Loop time of 0.00278616 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979776647 3.7979776647 3.7979776647 Force two-norm initial, final = 49.6009 49.6009 Force max component initial, final = 29.1174 29.1174 Final line search alpha, max atom move = 2.5588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001924 | 0.001924 | 0.001924 | 0.0 | 69.06 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 9.95 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004282 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659 3.8317336 3.8317336 5331.7103 5218.2635 5365.2994 5411.5678 3.8317336 0 660 3.8317336 3.8317336 5331.7103 5218.2635 5365.2994 5411.5678 3.8317336 0 Loop time of 0.00262594 on 1 procs for 1 steps with 116 atoms 152.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83173358408 3.83173358408 3.83173358408 Force two-norm initial, final = 49.0788 49.0788 Force max component initial, final = 28.7566 28.7566 Final line search alpha, max atom move = 5.18182e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017965 | 0.0017965 | 0.0017965 | 0.0 | 68.41 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.74 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.40 Other | | 0.0003903 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660 3.8448255 3.8448255 5336.5839 5227.9887 5365.7132 5416.0498 3.8448255 0 661 3.8448255 3.8448255 5336.5839 5227.9887 5365.7132 5416.0498 3.8448255 0 Loop time of 0.00265598 on 1 procs for 1 steps with 116 atoms 150.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84482547267 3.84482547267 3.84482547267 Force two-norm initial, final = 49.1232 49.1232 Force max component initial, final = 28.7804 28.7804 Final line search alpha, max atom move = 5.17753e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 67.48 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 11.07 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0004113 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661 3.838326 3.838326 5327.9486 5213.0268 5364.6953 5406.1236 3.838326 0 662 3.838326 3.838326 5327.9486 5213.0268 5364.6953 5406.1236 3.838326 0 Loop time of 0.00356793 on 1 procs for 1 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 = 3.83832604984 3.83832604984 3.83832604984 Force two-norm initial, final = 49.0442 49.0442 Force max component initial, final = 28.7277 28.7277 Final line search alpha, max atom move = 5.18704e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024993 | 0.0024993 | 0.0024993 | 0.0 | 70.05 Neigh | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 8.36 Comm | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.39 Other | | 0.0005634 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662 3.8115282 3.8115282 5360.6371 5266.013 5369.1061 5446.7921 3.8115282 0 663 3.8115282 3.8115282 5360.6371 5266.013 5369.1061 5446.7921 3.8115282 0 Loop time of 0.00321078 on 1 procs for 1 steps with 116 atoms 124.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81152817152 3.81152817152 3.81152817152 Force two-norm initial, final = 49.3439 49.3439 Force max component initial, final = 28.9438 28.9438 Final line search alpha, max atom move = 2.57416e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020776 | 0.0020776 | 0.0020776 | 0.0 | 64.71 Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 14.30 Comm | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.39 Other | | 0.0004823 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663 3.7685355 3.7685355 5423.5694 5378.7118 5376.5744 5515.4219 3.7685355 0 664 3.7685355 3.7685355 5423.5694 5378.7118 5376.5744 5515.4219 3.7685355 0 Loop time of 0.00320506 on 1 procs for 1 steps with 116 atoms 124.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76853552171 3.76853552171 3.76853552171 Force two-norm initial, final = 49.922 49.922 Force max component initial, final = 29.3085 29.3085 Final line search alpha, max atom move = 2.54212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 69.17 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 8.67 Comm | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.42 Other | | 0.0005174 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664 3.7476212 3.7476212 5405.0039 5359.9169 5373.3597 5481.7352 3.7476212 0 665 3.7476212 3.7476212 5405.0039 5359.9169 5373.3597 5481.7352 3.7476212 0 Loop time of 0.00332713 on 1 procs for 1 steps with 116 atoms 120.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74762118475 3.74762118475 3.74762118475 Force two-norm initial, final = 49.7501 49.7501 Force max component initial, final = 29.1295 29.1295 Final line search alpha, max atom move = 2.55775e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 64.46 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 13.11 Comm | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 6.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.37 Other | | 0.0005224 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665 3.761385 3.761385 5418.5222 5380.2399 5387.3656 5487.961 3.761385 0 666 3.761385 3.761385 5418.5222 5380.2399 5387.3656 5487.961 3.761385 0 Loop time of 0.00314903 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 70.03 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 9.24 Comm | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.33 Other | | 0.0004659 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666 3.7779987 3.7779987 5393.3687 5369.1663 5363.4125 5447.5272 3.7779987 0 667 3.7779987 3.7779987 5393.3687 5369.1663 5363.4125 5447.5272 3.7779987 0 Loop time of 0.0045321 on 1 procs for 1 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 = 3.77799869271 3.77799869271 3.77799869271 Force two-norm initial, final = 49.6417 49.6417 Force max component initial, final = 28.9477 28.9477 Final line search alpha, max atom move = 2.57381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030544 | 0.0030544 | 0.0030544 | 0.0 | 67.39 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 9.91 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0007641 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667 3.7762302 3.7762302 5333.4597 5333.9904 5306.7918 5359.5968 3.7762302 0 668 3.7762302 3.7762302 5333.4597 5333.9904 5306.7918 5359.5968 3.7762302 0 Loop time of 0.00451803 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 = 3.77623015894 3.77623015894 3.77623015894 Force two-norm initial, final = 49.0894 49.0894 Force max component initial, final = 28.4804 28.4804 Final line search alpha, max atom move = 2.61603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029969 | 0.0029969 | 0.0029969 | 0.0 | 66.33 Neigh | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 10.29 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.0007873 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668 3.7579461 3.7579461 5305.2292 5326.5063 5282.4409 5306.7405 3.7579461 0 669 3.7579461 3.7579461 5305.2292 5326.5063 5282.4409 5306.7405 3.7579461 0 Loop time of 0.00447416 on 1 procs for 1 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 = 3.75794612562 3.75794612562 3.75794612562 Force two-norm initial, final = 48.8296 48.8296 Force max component initial, final = 28.3046 28.3046 Final line search alpha, max atom move = 2.63229e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030086 | 0.0030086 | 0.0030086 | 0.0 | 67.24 Neigh | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 10.08 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.32 Other | | 0.0007548 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669 3.7353456 3.7353456 5324.585 5353.1725 5300.1627 5320.4198 3.7353456 0 670 3.7353456 3.7353456 5324.585 5353.1725 5300.1627 5320.4198 3.7353456 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73534557711 3.73534557711 3.73534557711 Force two-norm initial, final = 49.0078 49.0078 Force max component initial, final = 28.4463 28.4463 Final line search alpha, max atom move = 2.61917e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 68.08 Neigh | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 10.40 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004122 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670 3.7227585 3.7227585 5375.2072 5395.8867 5339.7859 5389.9491 3.7227585 0 671 3.7227585 3.7227585 5375.2072 5395.8867 5339.7859 5389.9491 3.7227585 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72275847831 3.72275847831 3.72275847831 Force two-norm initial, final = 49.4738 49.4738 Force max component initial, final = 28.6733 28.6733 Final line search alpha, max atom move = 2.59844e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 67.99 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.37 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004318 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671 3.7262808 3.7262808 5418.9448 5428.3033 5367.007 5461.5241 3.7262808 0 672 3.7262808 3.7262808 5418.9448 5428.3033 5367.007 5461.5241 3.7262808 0 Loop time of 0.00381398 on 1 procs for 1 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 = 3.72628084248 3.72628084248 3.72628084248 Force two-norm initial, final = 49.8771 49.8771 Force max component initial, final = 29.0221 29.0221 Final line search alpha, max atom move = 2.56721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 68.09 Neigh | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 8.16 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 6.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.43 Other | | 0.000643 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672 3.7355846 3.7355846 5436.6446 5440.8212 5373.921 5495.1915 3.7355846 0 673 3.7355846 3.7355846 5436.6446 5440.8212 5373.921 5495.1915 3.7355846 0 Loop time of 0.00290489 on 1 procs for 1 steps with 116 atoms 137.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73558462711 3.73558462711 3.73558462711 Force two-norm initial, final = 50.0409 50.0409 Force max component initial, final = 29.201 29.201 Final line search alpha, max atom move = 2.55148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 65.40 Neigh | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 13.53 Comm | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.36 Other | | 0.0004315 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673 3.7356543 3.7356543 5426.5159 5436.8928 5359.058 5483.5968 3.7356543 0 674 3.7356543 3.7356543 5426.5159 5436.8928 5359.058 5483.5968 3.7356543 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7356543332 3.7356543332 3.7356543332 Force two-norm initial, final = 49.9478 49.9478 Force max component initial, final = 29.1394 29.1394 Final line search alpha, max atom move = 2.55688e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001878 | 0.001878 | 0.001878 | 0.0 | 68.76 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.36 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004082 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674 3.723487 3.723487 5389.0815 5415.294 5327.4591 5424.4913 3.723487 0 675 3.723487 3.723487 5389.0815 5415.294 5327.4591 5424.4913 3.723487 0 Loop time of 0.00317788 on 1 procs for 1 steps with 116 atoms 125.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72348702246 3.72348702246 3.72348702246 Force two-norm initial, final = 49.6026 49.6026 Force max component initial, final = 28.8253 28.8253 Final line search alpha, max atom move = 2.58474e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 70.03 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 9.29 Comm | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.40 Other | | 0.0004742 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675 3.7129781 3.7129781 5334.1728 5376.0854 5287.4695 5338.9636 3.7129781 0 676 3.7129781 3.7129781 5334.1728 5376.0854 5287.4695 5338.9636 3.7129781 0 Loop time of 0.00373602 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 = 3.71297811397 3.71297811397 3.71297811397 Force two-norm initial, final = 49.0967 49.0967 Force max component initial, final = 28.5681 28.5681 Final line search alpha, max atom move = 2.60801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024605 | 0.0024605 | 0.0024605 | 0.0 | 65.86 Neigh | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 11.83 Comm | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.29 Other | | 0.0006151 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676 3.7167384 3.7167384 5305.5914 5344.4414 5278.2284 5294.1044 3.7167384 0 677 3.7167384 3.7167384 5305.5914 5344.4414 5278.2284 5294.1044 3.7167384 0 Loop time of 0.00280809 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71673841951 3.71673841951 3.71673841951 Force two-norm initial, final = 48.8333 48.8333 Force max component initial, final = 28.3999 28.3999 Final line search alpha, max atom move = 2.62345e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 67.62 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.04 Comm | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 7.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004153 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677 3.7318123 3.7318123 5329.9721 5345.8943 5312.6432 5331.3789 3.7318123 0 678 3.7318123 3.7318123 5329.9721 5345.8943 5312.6432 5331.3789 3.7318123 0 Loop time of 0.00303388 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73181231222 3.73181231222 3.73181231222 Force two-norm initial, final = 49.0571 49.0571 Force max component initial, final = 28.4076 28.4076 Final line search alpha, max atom move = 2.62274e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 68.90 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 9.33 Comm | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 6.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.41 Other | | 0.0004568 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678 3.7447938 3.7447938 5389.7396 5377.7876 5372.3145 5419.1167 3.7447938 0 679 3.7447938 3.7447938 5389.7396 5377.7876 5372.3145 5419.1167 3.7447938 0 Loop time of 0.00457191 on 1 procs for 1 steps with 116 atoms 175.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7447937982 3.7447937982 3.7447937982 Force two-norm initial, final = 49.6074 49.6074 Force max component initial, final = 28.7967 28.7967 Final line search alpha, max atom move = 2.5873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030828 | 0.0030828 | 0.0030828 | 0.0 | 67.43 Neigh | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 10.18 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007584 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679 3.7505348 3.7505348 5413.129 5387.1258 5393.0075 5459.2537 3.7505348 0 680 3.7505348 3.7505348 5413.129 5387.1258 5393.0075 5459.2537 3.7505348 0 Loop time of 0.00366306 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 = 3.75053479881 3.75053479881 3.75053479881 Force two-norm initial, final = 49.8232 49.8232 Force max component initial, final = 29.01 29.01 Final line search alpha, max atom move = 2.56828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 66.00 Neigh | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 12.01 Comm | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.44 Other | | 0.0005853 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680 3.7536333 3.7536333 5399.4709 5366.2016 5379.3227 5452.8883 3.7536333 0 681 3.7536333 3.7536333 5399.4709 5366.2016 5379.3227 5452.8883 3.7536333 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75363330643 3.75363330643 3.75363330643 Force two-norm initial, final = 49.6978 49.6978 Force max component initial, final = 28.9762 28.9762 Final line search alpha, max atom move = 2.57128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 68.66 Neigh | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 10.13 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004222 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681 3.7545753 3.7545753 5412.3643 5377.2302 5382.5298 5477.3329 3.7545753 0 682 3.7545753 3.7545753 5412.3643 5377.2302 5382.5298 5477.3329 3.7545753 0 Loop time of 0.00331497 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75457525806 3.75457525806 3.75457525806 Force two-norm initial, final = 49.8171 49.8171 Force max component initial, final = 29.1061 29.1061 Final line search alpha, max atom move = 2.5598e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 69.66 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 8.52 Comm | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.50 Other | | 0.0005271 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682 3.7857558 3.7857558 5400.8809 5346.069 5383.2686 5473.3051 3.7857558 0 683 3.7857558 3.7857558 5400.8809 5346.069 5383.2686 5473.3051 3.7857558 0 Loop time of 0.00388908 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78575583383 3.78575583383 3.78575583383 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025725 | 0.0025725 | 0.0025725 | 0.0 | 66.15 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 11.72 Comm | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.36 Other | | 0.0006301 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683 3.8236777 3.8236777 5332.972 5228.8781 5377.4018 5392.636 3.8236777 0 684 3.8236777 3.8236777 5332.972 5228.8781 5377.4018 5392.636 3.8236777 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82367774674 3.82367774674 3.82367774674 Force two-norm initial, final = 49.0892 49.0892 Force max component initial, final = 28.656 28.656 Final line search alpha, max atom move = 2.60001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 68.52 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.27 Comm | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004203 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684 3.8447143 3.8447143 5338.9393 5239.4613 5378.3978 5398.9589 3.8447143 0 685 3.8447143 3.8447143 5338.9393 5239.4613 5378.3978 5398.9589 3.8447143 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84471426688 3.84471426688 3.84471426688 Force two-norm initial, final = 49.1438 49.1438 Force max component initial, final = 28.6896 28.6896 Final line search alpha, max atom move = 2.59696e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 67.73 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.72 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004196 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685 3.8476494 3.8476494 5350.5873 5258.4605 5379.6791 5413.6224 3.8476494 0 686 3.8476494 3.8476494 5350.5873 5258.4605 5379.6791 5413.6224 3.8476494 0 Loop time of 0.0039351 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 = 3.84764939345 3.84764939345 3.84764939345 Force two-norm initial, final = 49.2505 49.2505 Force max component initial, final = 28.7675 28.7675 Final line search alpha, max atom move = 2.58993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026608 | 0.0026608 | 0.0026608 | 0.0 | 67.62 Neigh | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 8.47 Comm | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.35 Other | | 0.0007086 | | | 18.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686 3.832776 3.832776 5326.9866 5219.1245 5376.9596 5384.8758 3.832776 0 687 3.832776 3.832776 5326.9866 5219.1245 5376.9596 5384.8758 3.832776 0 Loop time of 0.00450802 on 1 procs for 1 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 = 3.83277603558 3.83277603558 3.83277603558 Force two-norm initial, final = 49.0345 49.0345 Force max component initial, final = 28.6148 28.6148 Final line search alpha, max atom move = 2.60375e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030453 | 0.0030453 | 0.0030453 | 0.0 | 67.55 Neigh | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 9.81 Comm | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.20 Other | | 0.0007558 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687 3.7997968 3.7997968 5376.2178 5302.3155 5381.2363 5445.1017 3.7997968 0 688 3.7997968 3.7997968 5376.2178 5302.3155 5381.2363 5445.1017 3.7997968 0 Loop time of 0.00375986 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 = 3.79979682938 3.79979682938 3.79979682938 Force two-norm initial, final = 49.4855 49.4855 Force max component initial, final = 28.9348 28.9348 Final line search alpha, max atom move = 2.57495e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024457 | 0.0024457 | 0.0024457 | 0.0 | 65.05 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 11.68 Comm | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.34 Other | | 0.0006459 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688 3.761385 3.761385 5418.5222 5383.8197 5383.7858 5487.961 3.761385 0 689 3.761385 3.761385 5418.5222 5383.8197 5383.7858 5487.961 3.761385 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 68.20 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.32 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004091 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689 3.7537243 3.7537243 5399.8215 5363.0912 5380.0097 5456.3637 3.7537243 0 690 3.7537243 3.7537243 5399.8215 5363.0912 5380.0097 5456.3637 3.7537243 0 Loop time of 0.00272489 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7537242637 3.7537242637 3.7537242637 Force two-norm initial, final = 49.7012 49.7012 Force max component initial, final = 28.9946 28.9946 Final line search alpha, max atom move = 2.56964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 68.44 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.61 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004086 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690 3.7515018 3.7515018 5410.5258 5382.1523 5389.7267 5459.6983 3.7515018 0 691 3.7515018 3.7515018 5410.5258 5382.1523 5389.7267 5459.6983 3.7515018 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75150180947 3.75150180947 3.75150180947 Force two-norm initial, final = 49.7994 49.7994 Force max component initial, final = 29.0124 29.0124 Final line search alpha, max atom move = 2.56807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 68.06 Neigh | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 10.21 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004401 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691 3.7473753 3.7473753 5402.4428 5384.416 5384.1546 5438.7578 3.7473753 0 692 3.7473753 3.7473753 5402.4428 5384.416 5384.1546 5438.7578 3.7473753 0 Loop time of 0.00276518 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74737531862 3.74737531862 3.74737531862 Force two-norm initial, final = 49.7245 49.7245 Force max component initial, final = 28.9011 28.9011 Final line search alpha, max atom move = 2.57796e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018764 | 0.0018764 | 0.0018764 | 0.0 | 67.86 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.34 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004332 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692 3.7370175 3.7370175 5351.0172 5356.4101 5334.5853 5362.0563 3.7370175 0 693 3.7370175 3.7370175 5351.0172 5356.4101 5334.5853 5362.0563 3.7370175 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73701747928 3.73701747928 3.73701747928 Force two-norm initial, final = 49.2507 49.2507 Force max component initial, final = 28.4935 28.4935 Final line search alpha, max atom move = 2.61483e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001869 | 0.001869 | 0.001869 | 0.0 | 68.61 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.47 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.54 Other | | 0.0004041 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693 3.7210327 3.7210327 5307.091 5340.4078 5284.3141 5296.5511 3.7210327 0 694 3.7210327 3.7210327 5307.091 5340.4078 5284.3141 5296.5511 3.7210327 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72103274252 3.72103274252 3.72103274252 Force two-norm initial, final = 48.8469 48.8469 Force max component initial, final = 28.3785 28.3785 Final line search alpha, max atom move = 2.62543e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 66.45 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.74 Comm | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 6.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.000438 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694 3.712458 3.712458 5319.5161 5362.8184 5279.9957 5315.7343 3.712458 0 695 3.712458 3.712458 5319.5161 5362.8184 5279.9957 5315.7343 3.712458 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71245796032 3.71245796032 3.71245796032 Force two-norm initial, final = 48.9617 48.9617 Force max component initial, final = 28.4976 28.4976 Final line search alpha, max atom move = 2.61446e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 68.03 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.55 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004151 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695 3.7190264 3.7190264 5371.509 5403.8564 5313.4396 5397.231 3.7190264 0 696 3.7190264 3.7190264 5371.509 5403.8564 5313.4396 5397.231 3.7190264 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71902636229 3.71902636229 3.71902636229 Force two-norm initial, final = 49.4407 49.4407 Force max component initial, final = 28.7156 28.7156 Final line search alpha, max atom move = 2.59461e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 66.90 Neigh | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 12.09 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.000411 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696 3.7323881 3.7323881 5416.3858 5431.4755 5350.2034 5467.4786 3.7323881 0 697 3.7323881 3.7323881 5416.3858 5431.4755 5350.2034 5467.4786 3.7323881 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73238806895 3.73238806895 3.73238806895 Force two-norm initial, final = 49.8543 49.8543 Force max component initial, final = 29.0537 29.0537 Final line search alpha, max atom move = 2.56442e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 68.44 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.11 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004194 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697 3.7372916 3.7372916 5436.7826 5441.5332 5371.1691 5497.6454 3.7372916 0 698 3.7372916 3.7372916 5436.7826 5441.5332 5371.1691 5497.6454 3.7372916 0 Loop time of 0.00275397 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73729160294 3.73729160294 3.73729160294 Force two-norm initial, final = 50.0423 50.0423 Force max component initial, final = 29.214 29.214 Final line search alpha, max atom move = 2.55034e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 68.31 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.20 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004196 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698 3.7295038 3.7295038 5427.8566 5434.4459 5371.8513 5477.2727 3.7295038 0 699 3.7295038 3.7295038 5427.8566 5434.4459 5371.8513 5477.2727 3.7295038 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295038062 3.7295038062 3.7295038062 Force two-norm initial, final = 49.9594 49.9594 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 69.17 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.15 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.59 Other | | 0.0004039 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699 3.7223339 3.7223339 5392.1114 5408.9363 5350.6002 5416.7976 3.7223339 0 700 3.7223339 3.7223339 5392.1114 5408.9363 5350.6002 5416.7976 3.7223339 0 Loop time of 0.00268102 on 1 procs for 1 steps with 116 atoms 149.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72233389231 3.72233389231 3.72233389231 Force two-norm initial, final = 49.6296 49.6296 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 68.51 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.33 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.35 Other | | 0.0004065 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700 3.7294357 3.7294357 5340.8097 5367.7072 5314.2008 5340.5211 3.7294357 0 701 3.7294357 3.7294357 5340.8097 5367.7072 5314.2008 5340.5211 3.7294357 0 Loop time of 0.00270605 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72943566475 3.72943566475 3.72943566475 Force two-norm initial, final = 49.1571 49.1571 Force max component initial, final = 28.5235 28.5235 Final line search alpha, max atom move = 2.61208e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 67.77 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.49 Comm | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 6.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004127 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 702 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8382 48.8382 Force max component initial, final = 28.3326 28.3326 Final line search alpha, max atom move = 2.62969e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 67.12 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.29 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004611 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 703 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 Loop time of 0.00276208 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.0415 49.0415 Force max component initial, final = 28.3955 28.3955 Final line search alpha, max atom move = 2.62386e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001878 | 0.001878 | 0.001878 | 0.0 | 67.99 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.50 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004251 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703 3.7927564 3.7927564 5315.7091 5321.6951 5287.5961 5337.8361 3.7927564 0 704 3.7927564 3.7927564 5315.7091 5321.6951 5287.5961 5337.8361 3.7927564 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79275639324 3.79275639324 3.79275639324 Force two-norm initial, final = 48.926 48.926 Force max component initial, final = 28.3648 28.3648 Final line search alpha, max atom move = 2.6267e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 67.63 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.66 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004344 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704 3.8016098 3.8016098 5342.5957 5328.1602 5311.0661 5388.5607 3.8016098 0 705 3.8016098 3.8016098 5342.5957 5328.1602 5311.0661 5388.5607 3.8016098 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80160977884 3.80160977884 3.80160977884 Force two-norm initial, final = 49.174 49.174 Force max component initial, final = 28.6343 28.6343 Final line search alpha, max atom move = 2.60197e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 69.09 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.09 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004096 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705 3.7857558 3.7857558 5400.8809 5363.609 5365.7286 5473.3051 3.7857558 0 706 3.7857558 3.7857558 5400.8809 5363.609 5365.7286 5473.3051 3.7857558 0 Loop time of 0.00383997 on 1 procs for 1 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 = 3.78575583383 3.78575583383 3.78575583383 Force two-norm initial, final = 49.7118 49.7118 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 69.55 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 7.36 Comm | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.40 Other | | 0.0006721 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706 3.7565139 3.7565139 5425.0405 5376.1223 5385.949 5513.0501 3.7565139 0 707 3.7565139 3.7565139 5425.0405 5376.1223 5385.949 5513.0501 3.7565139 0 Loop time of 0.0045619 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 = 3.75651392288 3.75651392288 3.75651392288 Force two-norm initial, final = 49.9353 49.9353 Force max component initial, final = 29.2959 29.2959 Final line search alpha, max atom move = 2.54322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030158 | 0.0030158 | 0.0030158 | 0.0 | 66.11 Neigh | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 10.53 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.29 Other | | 0.0008047 | | | 17.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707 3.7520846 3.7520846 5431.369 5384.3433 5374.7182 5535.0456 3.7520846 0 708 3.7520846 3.7520846 5431.369 5384.3433 5374.7182 5535.0456 3.7520846 0 Loop time of 0.0050528 on 1 procs for 1 steps with 116 atoms 158.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75208459392 3.75208459392 3.75208459392 Force two-norm initial, final = 49.9949 49.9949 Force max component initial, final = 29.4128 29.4128 Final line search alpha, max atom move = 2.53311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0035686 | 0.0035686 | 0.0035686 | 0.0 | 70.63 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 8.61 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 4.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.27 Other | | 0.0007873 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708 3.7921877 3.7921877 5410.4733 5337.1166 5371.3615 5522.9419 3.7921877 0 709 3.7921877 3.7921877 5410.4733 5337.1166 5371.3615 5522.9419 3.7921877 0 Loop time of 0.00457215 on 1 procs for 1 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 = 3.79218765535 3.79218765535 3.79218765535 Force two-norm initial, final = 49.8035 49.8035 Force max component initial, final = 29.3484 29.3484 Final line search alpha, max atom move = 2.53866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030525 | 0.0030525 | 0.0030525 | 0.0 | 66.76 Neigh | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 9.81 Comm | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.25 Other | | 0.0008011 | | | 17.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709 3.8279081 3.8279081 5340.5588 5220.2286 5360.4039 5441.0439 3.8279081 0 710 3.8279081 3.8279081 5340.5588 5220.2286 5360.4039 5441.0439 3.8279081 0 Loop time of 0.00439 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 = 3.82790814021 3.82790814021 3.82790814021 Force two-norm initial, final = 49.1615 49.1615 Force max component initial, final = 28.9132 28.9132 Final line search alpha, max atom move = 5.15375e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029376 | 0.0029376 | 0.0029376 | 0.0 | 66.91 Neigh | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 10.45 Comm | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007436 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710 3.8418033 3.8418033 5325.0831 5198.3743 5357.3823 5419.4925 3.8418033 0 711 3.8418033 3.8418033 5325.0831 5198.3743 5357.3823 5419.4925 3.8418033 0 Loop time of 0.00270915 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84180327119 3.84180327119 3.84180327119 Force two-norm initial, final = 49.0194 49.0194 Force max component initial, final = 28.7987 28.7987 Final line search alpha, max atom move = 5.17425e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 65.98 Neigh | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 12.43 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004148 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711 3.8349041 3.8349041 5329.5557 5203.6205 5358.446 5426.6005 3.8349041 0 712 3.8349041 3.8349041 5329.5557 5203.6205 5358.446 5426.6005 3.8349041 0 Loop time of 0.00433397 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 = 3.83490410301 3.83490410301 3.83490410301 Force two-norm initial, final = 49.0606 49.0606 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 5.16747e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028942 | 0.0028942 | 0.0028942 | 0.0 | 66.78 Neigh | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 10.15 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.32 Other | | 0.0007448 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712 3.8064963 3.8064963 5383.0262 5289.805 5367.2072 5492.0665 3.8064963 0 713 3.8064963 3.8064963 5383.0262 5289.805 5367.2072 5492.0665 3.8064963 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80649629057 3.80649629057 3.80649629057 Force two-norm initial, final = 49.5512 49.5512 Force max component initial, final = 29.1844 29.1844 Final line search alpha, max atom move = 2.55294e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 67.91 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.79 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004041 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713 3.762994 3.762994 5435.1563 5385.7897 5375.176 5544.5032 3.762994 0 714 3.762994 3.762994 5435.1563 5385.7897 5375.176 5544.5032 3.762994 0 Loop time of 0.00272417 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76299400391 3.76299400391 3.76299400391 Force two-norm initial, final = 50.0303 50.0303 Force max component initial, final = 29.463 29.463 Final line search alpha, max atom move = 2.52879e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001858 | 0.001858 | 0.001858 | 0.0 | 68.20 Neigh | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 10.95 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.68 Other | | 0.000401 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714 3.7495565 3.7495565 5423.199 5371.6722 5382.6275 5515.2974 3.7495565 0 715 3.7495565 3.7495565 5423.199 5371.6722 5382.6275 5515.2974 3.7495565 0 Loop time of 0.00408697 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 = 3.74955647668 3.74955647668 3.74955647668 Force two-norm initial, final = 49.9187 49.9187 Force max component initial, final = 29.3078 29.3078 Final line search alpha, max atom move = 2.54218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028372 | 0.0028372 | 0.0028372 | 0.0 | 69.42 Neigh | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 8.27 Comm | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.43 Other | | 0.0006769 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715 3.7759671 3.7759671 5413.6034 5371.5544 5377.4001 5491.8557 3.7759671 0 716 3.7759671 3.7759671 5413.6034 5371.5544 5377.4001 5491.8557 3.7759671 0 Loop time of 0.002985 on 1 procs for 1 steps with 116 atoms 134.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77596712606 3.77596712606 3.77596712606 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 29.1832 29.1832 Final line search alpha, max atom move = 2.55303e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 64.43 Neigh | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 13.30 Comm | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.38 Other | | 0.0004835 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716 3.7993679 3.7993679 5361.4182 5338.8356 5328.5487 5416.8704 3.7993679 0 717 3.7993679 3.7993679 5361.4182 5338.8356 5328.5487 5416.8704 3.7993679 0 Loop time of 0.00410795 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 = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.3477 49.3477 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002789 | 0.002789 | 0.002789 | 0.0 | 67.89 Neigh | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 8.89 Comm | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.50 Other | | 0.0007036 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717 3.7979004 3.7979004 5320.003 5320.1115 5290.7183 5349.1791 3.7979004 0 718 3.7979004 3.7979004 5320.003 5320.1115 5290.7183 5349.1791 3.7979004 0 Loop time of 0.00306201 on 1 procs for 1 steps with 116 atoms 130.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979004179 3.7979004179 3.7979004179 Force two-norm initial, final = 48.9657 48.9657 Force max component initial, final = 28.4251 28.4251 Final line search alpha, max atom move = 2.62113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 66.53 Neigh | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 12.54 Comm | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.26 Other | | 0.0004559 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718 3.7778841 3.7778841 5319.8189 5333.6441 5294.749 5331.0636 3.7778841 0 719 3.7778841 3.7778841 5319.8189 5333.6441 5294.749 5331.0636 3.7778841 0 Loop time of 0.00409794 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 = 3.77788411636 3.77788411636 3.77788411636 Force two-norm initial, final = 48.9638 48.9638 Force max component initial, final = 28.3425 28.3425 Final line search alpha, max atom move = 2.62876e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028491 | 0.0028491 | 0.0028491 | 0.0 | 69.53 Neigh | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 7.98 Comm | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.34 Other | | 0.0006897 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719 3.7505853 3.7505853 5352.5362 5367.8623 5329.5944 5360.1517 3.7505853 0 720 3.7505853 3.7505853 5352.5362 5367.8623 5329.5944 5360.1517 3.7505853 0 Loop time of 0.00456309 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 = 3.75058533614 3.75058533614 3.75058533614 Force two-norm initial, final = 49.2648 49.2648 Force max component initial, final = 28.5244 28.5244 Final line search alpha, max atom move = 2.61201e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003083 | 0.003083 | 0.003083 | 0.0 | 67.56 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 10.13 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.34 Other | | 0.0007529 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720 3.7296248 3.7296248 5386.671 5400.1893 5356.4635 5403.3601 3.7296248 0 721 3.7296248 3.7296248 5386.671 5400.1893 5356.4635 5403.3601 3.7296248 0 Loop time of 0.00454783 on 1 procs for 1 steps with 116 atoms 175.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72962484648 3.72962484648 3.72962484648 Force two-norm initial, final = 49.5791 49.5791 Force max component initial, final = 28.713 28.713 Final line search alpha, max atom move = 2.59485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003031 | 0.003031 | 0.003031 | 0.0 | 66.65 Neigh | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 10.12 Comm | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.39 Other | | 0.0007873 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721 3.7248143 3.7248143 5414.8239 5425.7116 5366.639 5452.1212 3.7248143 0 722 3.7248143 3.7248143 5414.8239 5425.7116 5366.639 5452.1212 3.7248143 0 Loop time of 0.00333405 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 = 3.72481431393 3.72481431393 3.72481431393 Force two-norm initial, final = 49.839 49.839 Force max component initial, final = 28.9721 28.9721 Final line search alpha, max atom move = 2.57164e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 56.82 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 8.42 Comm | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.22 Other | | 0.0009799 | | | 29.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722 3.7306107 3.7306107 5419.2692 5433.5363 5355.7115 5468.5597 3.7306107 0 723 3.7306107 3.7306107 5419.2692 5433.5363 5355.7115 5468.5597 3.7306107 0 Loop time of 0.00359988 on 1 procs for 1 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 = 3.73061065569 3.73061065569 3.73061065569 Force two-norm initial, final = 49.8807 49.8807 Force max component initial, final = 29.0595 29.0595 Final line search alpha, max atom move = 2.56391e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 68.95 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 7.78 Comm | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.52 Other | | 0.0006113 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723 3.7324598 3.7324598 5403.6361 5427.8721 5329.0906 5453.9456 3.7324598 0 724 3.7324598 3.7324598 5403.6361 5427.8721 5329.0906 5453.9456 3.7324598 0 Loop time of 0.0036788 on 1 procs for 1 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 = 3.73245979654 3.73245979654 3.73245979654 Force two-norm initial, final = 49.7374 49.7374 Force max component initial, final = 28.9818 28.9818 Final line search alpha, max atom move = 2.57078e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 66.06 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 11.85 Comm | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.39 Other | | 0.0005915 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724 3.7217692 3.7217692 5362.8017 5404.7492 5290.2813 5393.3746 3.7217692 0 725 3.7217692 3.7217692 5362.8017 5404.7492 5290.2813 5393.3746 3.7217692 0 Loop time of 0.00279093 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72176916801 3.72176916801 3.72176916801 Force two-norm initial, final = 49.3613 49.3613 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59418e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 67.78 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.33 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.48 Other | | 0.0004361 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725 3.7082024 3.7082024 5330.9332 5378.1209 5275.7313 5338.9473 3.7082024 0 726 3.7082024 3.7082024 5330.9332 5378.1209 5275.7313 5338.9473 3.7082024 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70820240187 3.70820240187 3.70820240187 Force two-norm initial, final = 49.0673 49.0673 Force max component initial, final = 28.5789 28.5789 Final line search alpha, max atom move = 2.60702e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 68.62 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.30 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004091 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726 3.7055052 3.7055052 5327.2928 5360.4697 5299.8994 5321.5093 3.7055052 0 727 3.7055052 3.7055052 5327.2928 5360.4697 5299.8994 5321.5093 3.7055052 0 Loop time of 0.00269914 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70550524452 3.70550524452 3.70550524452 Force two-norm initial, final = 49.0329 49.0329 Force max component initial, final = 28.4851 28.4851 Final line search alpha, max atom move = 2.61561e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 68.30 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.23 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.0004117 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727 3.7131568 3.7131568 5368.7183 5373.2102 5360.0077 5372.937 3.7131568 0 728 3.7131568 3.7131568 5368.7183 5373.2102 5360.0077 5372.937 3.7131568 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71315681904 3.71315681904 3.71315681904 Force two-norm initial, final = 49.4136 49.4136 Force max component initial, final = 28.5528 28.5528 Final line search alpha, max atom move = 2.60941e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 66.27 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.74 Comm | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.99 Other | | 0.0004437 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728 3.7248028 3.7248028 5403.1768 5388.4024 5394.5131 5426.615 3.7248028 0 729 3.7248028 3.7248028 5403.1768 5388.4024 5394.5131 5426.615 3.7248028 0 Loop time of 0.00280809 on 1 procs for 1 steps with 116 atoms 142.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72480283923 3.72480283923 3.72480283923 Force two-norm initial, final = 49.7309 49.7309 Force max component initial, final = 28.8366 28.8366 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019255 | 0.0019255 | 0.0019255 | 0.0 | 68.57 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 10.86 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.37 Other | | 0.0004144 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729 3.7395803 3.7395803 5398.4144 5376.8156 5385.2017 5433.2257 3.7395803 0 730 3.7395803 3.7395803 5398.4144 5376.8156 5385.2017 5433.2257 3.7395803 0 Loop time of 0.00303912 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73958025343 3.73958025343 3.73958025343 Force two-norm initial, final = 49.6874 49.6874 Force max component initial, final = 28.8717 28.8717 Final line search alpha, max atom move = 2.58058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 66.47 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 9.45 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.35 Other | | 0.0005672 | | | 18.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730 3.7523935 3.7523935 5398.6502 5366.9116 5385.785 5443.2541 3.7523935 0 731 3.7523935 3.7523935 5398.6502 5366.9116 5385.785 5443.2541 3.7523935 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75239348959 3.75239348959 3.75239348959 Force two-norm initial, final = 49.6899 49.6899 Force max component initial, final = 28.925 28.925 Final line search alpha, max atom move = 2.57583e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001857 | 0.001857 | 0.001857 | 0.0 | 68.05 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.33 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004296 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731 3.7558042 3.7558042 5414.2914 5382.6689 5389.8907 5470.3148 3.7558042 0 732 3.7558042 3.7558042 5414.2914 5382.6689 5389.8907 5470.3148 3.7558042 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75580417197 3.75580417197 3.75580417197 Force two-norm initial, final = 49.8343 49.8343 Force max component initial, final = 29.0688 29.0688 Final line search alpha, max atom move = 2.56309e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 67.89 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.85 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.000406 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732 3.7866282 3.7866282 5389.1027 5328.3564 5389.9881 5448.9636 3.7866282 0 733 3.7866282 3.7866282 5389.1027 5328.3564 5389.9881 5448.9636 3.7866282 0 Loop time of 0.00399089 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 = 3.78662818442 3.78662818442 3.78662818442 Force two-norm initial, final = 49.6032 49.6032 Force max component initial, final = 28.9553 28.9553 Final line search alpha, max atom move = 2.57313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028088 | 0.0028088 | 0.0028088 | 0.0 | 70.38 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 7.16 Comm | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.45 Other | | 0.0006583 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733 3.8208337 3.8208337 5327.5503 5221.0875 5385.7797 5375.7838 3.8208337 0 734 3.8208337 3.8208337 5327.5503 5221.0875 5385.7797 5375.7838 3.8208337 0 Loop time of 0.00452089 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 = 3.82083374875 3.82083374875 3.82083374875 Force two-norm initial, final = 49.0395 49.0395 Force max component initial, final = 28.6196 28.6196 Final line search alpha, max atom move = 2.60332e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003022 | 0.003022 | 0.003022 | 0.0 | 66.84 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 9.93 Comm | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.36 Other | | 0.0007641 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734 3.8402293 3.8402293 5349.3897 5257.105 5388.0848 5402.9794 3.8402293 0 735 3.8402293 3.8402293 5349.3897 5257.105 5388.0848 5402.9794 3.8402293 0 Loop time of 0.0045712 on 1 procs for 1 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 = 3.84022930139 3.84022930139 3.84022930139 Force two-norm initial, final = 49.2393 49.2393 Force max component initial, final = 28.711 28.711 Final line search alpha, max atom move = 2.59503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030589 | 0.0030589 | 0.0030589 | 0.0 | 66.92 Neigh | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 9.99 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.34 Other | | 0.0007877 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735 3.8429581 3.8429581 5361.5728 5276.9363 5389.2178 5418.5643 3.8429581 0 736 3.8429581 3.8429581 5361.5728 5276.9363 5389.2178 5418.5643 3.8429581 0 Loop time of 0.00345087 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 = 3.84295807263 3.84295807263 3.84295807263 Force two-norm initial, final = 49.3509 49.3509 Force max component initial, final = 28.7938 28.7938 Final line search alpha, max atom move = 2.58757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022614 | 0.0022614 | 0.0022614 | 0.0 | 65.53 Neigh | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 13.47 Comm | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.32 Other | | 0.0005229 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736 3.8291577 3.8291577 5326.1878 5218.8927 5385.8358 5373.8348 3.8291577 0 737 3.8291577 3.8291577 5326.1878 5218.8927 5385.8358 5373.8348 3.8291577 0 Loop time of 0.00281096 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82915772985 3.82915772985 3.82915772985 Force two-norm initial, final = 49.0271 49.0271 Force max component initial, final = 28.6199 28.6199 Final line search alpha, max atom move = 2.60329e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 68.95 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 10.50 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004089 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737 3.7993679 3.7993679 5361.4182 5279.28 5388.1044 5416.8704 3.7993679 0 738 3.7993679 3.7993679 5361.4182 5279.28 5388.1044 5416.8704 3.7993679 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.3493 49.3493 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001863 | 0.001863 | 0.001863 | 0.0 | 68.34 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.38 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.55 Other | | 0.0004153 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738 3.7633519 3.7633519 5415.9767 5381.4594 5390.941 5475.5297 3.7633519 0 739 3.7633519 3.7633519 5415.9767 5381.4594 5390.941 5475.5297 3.7633519 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76335187457 3.76335187457 3.76335187457 Force two-norm initial, final = 49.85 49.85 Force max component initial, final = 29.0965 29.0965 Final line search alpha, max atom move = 2.56065e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 67.85 Neigh | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 11.06 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004156 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739 3.7528318 3.7528318 5398.8918 5363.5441 5386.7757 5446.3558 3.7528318 0 740 3.7528318 3.7528318 5398.8918 5363.5441 5386.7757 5446.3558 3.7528318 0 Loop time of 0.00281692 on 1 procs for 1 steps with 116 atoms 142.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75283176751 3.75283176751 3.75283176751 Force two-norm initial, final = 49.6923 49.6923 Force max component initial, final = 28.9415 28.9415 Final line search alpha, max atom move = 2.57436e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 65.32 Neigh | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 12.99 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004303 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740 3.7456572 3.7456572 5397.479 5372.9644 5383.6754 5435.7973 3.7456572 0 741 3.7456572 3.7456572 5397.479 5372.9644 5383.6754 5435.7973 3.7456572 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74565723807 3.74565723807 3.74565723807 Force two-norm initial, final = 49.6789 49.6789 Force max component initial, final = 28.8854 28.8854 Final line search alpha, max atom move = 2.57936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001878 | 0.001878 | 0.001878 | 0.0 | 68.17 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.67 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004199 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741 3.7292134 3.7292134 5406.6856 5388.5227 5396.5344 5434.9997 3.7292134 0 742 3.7292134 3.7292134 5406.6856 5388.5227 5396.5344 5434.9997 3.7292134 0 Loop time of 0.00359201 on 1 procs for 1 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 = 3.72921339691 3.72921339691 3.72921339691 Force two-norm initial, final = 49.7633 49.7633 Force max component initial, final = 28.8811 28.8811 Final line search alpha, max atom move = 2.57974e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025313 | 0.0025313 | 0.0025313 | 0.0 | 70.47 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 8.27 Comm | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.35 Other | | 0.0005605 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742 3.7167852 3.7167852 5382.9046 5379.3029 5375.9505 5393.4606 3.7167852 0 743 3.7167852 3.7167852 5382.9046 5379.3029 5375.9505 5393.4606 3.7167852 0 Loop time of 0.00454497 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 = 3.71678520508 3.71678520508 3.71678520508 Force two-norm initial, final = 49.5441 49.5441 Force max component initial, final = 28.6604 28.6604 Final line search alpha, max atom move = 2.59961e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030551 | 0.0030551 | 0.0030551 | 0.0 | 67.22 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 9.92 Comm | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.0007682 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743 3.7073433 3.7073433 5337.3553 5361.6561 5317.7906 5332.619 3.7073433 0 744 3.7073433 3.7073433 5337.3553 5361.6561 5317.7906 5332.619 3.7073433 0 Loop time of 0.00312304 on 1 procs for 1 steps with 116 atoms 128.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70734328258 3.70734328258 3.70734328258 Force two-norm initial, final = 49.1252 49.1252 Force max component initial, final = 28.4914 28.4914 Final line search alpha, max atom move = 2.61503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 64.86 Neigh | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 12.99 Comm | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.21 Other | | 0.0005031 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744 3.7056628 3.7056628 5324.5306 5369.4279 5278.9355 5325.2285 3.7056628 0 745 3.7056628 3.7056628 5324.5306 5369.4279 5278.9355 5325.2285 3.7056628 0 Loop time of 0.0036869 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 = 3.70566280668 3.70566280668 3.70566280668 Force two-norm initial, final = 49.0081 49.0081 Force max component initial, final = 28.5327 28.5327 Final line search alpha, max atom move = 2.61124e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025532 | 0.0025532 | 0.0025532 | 0.0 | 69.25 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 7.60 Comm | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.30 Other | | 0.0006223 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745 3.7168177 3.7168177 5350.4118 5395.9243 5281.8314 5373.4796 3.7168177 0 746 3.7168177 3.7168177 5350.4118 5395.9243 5281.8314 5373.4796 3.7168177 0 Loop time of 0.00314593 on 1 procs for 1 steps with 116 atoms 127.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71681771251 3.71681771251 3.71681771251 Force two-norm initial, final = 49.2471 49.2471 Force max component initial, final = 28.6735 28.6735 Final line search alpha, max atom move = 2.59842e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 66.62 Neigh | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 12.21 Comm | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.30 Other | | 0.000478 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746 3.7301337 3.7301337 5391.8124 5421.7767 5316.36 5437.3005 3.7301337 0 747 3.7301337 3.7301337 5391.8124 5421.7767 5316.36 5437.3005 3.7301337 0 Loop time of 0.003371 on 1 procs for 1 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 = 3.73013366464 3.73013366464 3.73013366464 Force two-norm initial, final = 49.6285 49.6285 Force max component initial, final = 28.8933 28.8933 Final line search alpha, max atom move = 2.57865e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 69.62 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 8.36 Comm | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.41 Other | | 0.0005507 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747 3.7323881 3.7323881 5416.3858 5433.1125 5348.5664 5467.4786 3.7323881 0 748 3.7323881 3.7323881 5416.3858 5433.1125 5348.5664 5467.4786 3.7323881 0 Loop time of 0.003263 on 1 procs for 1 steps with 116 atoms 122.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73238806895 3.73238806895 3.73238806895 Force two-norm initial, final = 49.8544 49.8544 Force max component initial, final = 29.0537 29.0537 Final line search alpha, max atom move = 2.56442e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 65.08 Neigh | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 13.25 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.39 Other | | 0.0005078 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748 3.7262808 3.7262808 5418.9448 5430.1787 5365.1316 5461.5241 3.7262808 0 749 3.7262808 3.7262808 5418.9448 5430.1787 5365.1316 5461.5241 3.7262808 0 Loop time of 0.00275779 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72628084248 3.72628084248 3.72628084248 Force two-norm initial, final = 49.8772 49.8772 Force max component initial, final = 29.0221 29.0221 Final line search alpha, max atom move = 2.56721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018764 | 0.0018764 | 0.0018764 | 0.0 | 68.04 Neigh | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 10.97 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004148 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749 3.7260948 3.7260948 5397.4071 5409.8666 5361.9654 5420.3893 3.7260948 0 750 3.7260948 3.7260948 5397.4071 5409.8666 5361.9654 5420.3893 3.7260948 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72609475772 3.72609475772 3.72609475772 Force two-norm initial, final = 49.6781 49.6781 Force max component initial, final = 28.8035 28.8035 Final line search alpha, max atom move = 2.58669e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 68.72 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.05 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.0004115 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750 3.7422053 3.7422053 5364.1242 5379.1721 5339.9832 5373.2174 3.7422053 0 751 3.7422053 3.7422053 5364.1242 5379.1721 5339.9832 5373.2174 3.7422053 0 Loop time of 0.00268888 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74220529291 3.74220529291 3.74220529291 Force two-norm initial, final = 49.3715 49.3715 Force max component initial, final = 28.5845 28.5845 Final line search alpha, max atom move = 2.60651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 67.92 Neigh | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 10.37 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.47 Other | | 0.0004151 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 752 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 Loop time of 0.00452304 on 1 procs for 1 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 = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.0415 49.0415 Force max component initial, final = 28.3955 28.3955 Final line search alpha, max atom move = 2.62386e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029974 | 0.0029974 | 0.0029974 | 0.0 | 66.27 Neigh | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 9.79 Comm | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 6.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.31 Other | | 0.0007854 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 753 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 Loop time of 0.00380611 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 = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.3174 49.3174 Force max component initial, final = 28.5962 28.5962 Final line search alpha, max atom move = 2.60545e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002501 | 0.002501 | 0.002501 | 0.0 | 65.71 Neigh | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 12.27 Comm | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.32 Other | | 0.0006204 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753 3.8120782 3.8120782 5329.4287 5328.8765 5298.4875 5360.9219 3.8120782 0 754 3.8120782 3.8120782 5329.4287 5328.8765 5298.4875 5360.9219 3.8120782 0 Loop time of 0.00269389 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8120782292 3.8120782292 3.8120782292 Force two-norm initial, final = 49.0525 49.0525 Force max component initial, final = 28.4875 28.4875 Final line search alpha, max atom move = 2.61539e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 67.75 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.99 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004137 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754 3.8208337 3.8208337 5327.5503 5312.1313 5294.736 5375.7838 3.8208337 0 755 3.8208337 3.8208337 5327.5503 5312.1313 5294.736 5375.7838 3.8208337 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82083374875 3.82083374875 3.82083374875 Force two-norm initial, final = 49.0357 49.0357 Force max component initial, final = 28.5664 28.5664 Final line search alpha, max atom move = 2.60816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 68.77 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.23 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.000417 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755 3.80443 3.80443 5369.093 5332.0497 5333.1871 5442.0423 3.80443 0 756 3.80443 3.80443 5369.093 5332.0497 5333.1871 5442.0423 3.80443 0 Loop time of 0.00397801 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 = 3.80442999869 3.80442999869 3.80442999869 Force two-norm initial, final = 49.4193 49.4193 Force max component initial, final = 28.9185 28.9185 Final line search alpha, max atom move = 2.5764e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027881 | 0.0027881 | 0.0027881 | 0.0 | 70.09 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 7.16 Comm | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.71 Other | | 0.0006685 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756 3.7721631 3.7721631 5425.6526 5370.4545 5379.2802 5527.2232 3.7721631 0 757 3.7721631 3.7721631 5425.6526 5370.4545 5379.2802 5527.2232 3.7721631 0 Loop time of 0.00460482 on 1 procs for 1 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 = 3.77216307286 3.77216307286 3.77216307286 Force two-norm initial, final = 49.942 49.942 Force max component initial, final = 29.3712 29.3712 Final line search alpha, max atom move = 2.5367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 65.89 Neigh | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 10.61 Comm | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 6.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.36 Other | | 0.0007818 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757 3.755489 3.755489 5446.6201 5386.96 5382.7662 5570.1339 3.755489 0 758 3.755489 3.755489 5446.6201 5386.96 5382.7662 5570.1339 3.755489 0 Loop time of 0.00456595 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 = 3.75548895357 3.75548895357 3.75548895357 Force two-norm initial, final = 50.1372 50.1372 Force max component initial, final = 29.5992 29.5992 Final line search alpha, max atom move = 2.51716e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 68.11 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 9.84 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.0007417 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758 3.7907967 3.7907967 5434.1619 5356.9785 5374.2775 5571.2296 3.7907967 0 759 3.7907967 3.7907967 5434.1619 5356.9785 5374.2775 5571.2296 3.7907967 0 Loop time of 0.00450802 on 1 procs for 1 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 = 3.79079670202 3.79079670202 3.79079670202 Force two-norm initial, final = 50.0241 50.0241 Force max component initial, final = 29.605 29.605 Final line search alpha, max atom move = 2.51666e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030155 | 0.0030155 | 0.0030155 | 0.0 | 66.89 Neigh | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 10.43 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.29 Other | | 0.0007625 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759 3.8281287 3.8281287 5355.1151 5225.4564 5359.6713 5480.2174 3.8281287 0 760 3.8281287 3.8281287 5355.1151 5225.4564 5359.6713 5480.2174 3.8281287 0 Loop time of 0.00449896 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 = 3.8281287314 3.8281287314 3.8281287314 Force two-norm initial, final = 49.2977 49.2977 Force max component initial, final = 29.1214 29.1214 Final line search alpha, max atom move = 5.11691e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029042 | 0.0029042 | 0.0029042 | 0.0 | 64.55 Neigh | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 13.29 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.32 Other | | 0.0007408 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760 3.8429056 3.8429056 5316.1924 5167.6111 5351.739 5429.2272 3.8429056 0 761 3.8429056 3.8429056 5316.1924 5167.6111 5351.739 5429.2272 3.8429056 0 Loop time of 0.00395012 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 = 3.84290557547 3.84290557547 3.84290557547 Force two-norm initial, final = 48.9405 48.9405 Force max component initial, final = 28.8504 28.8504 Final line search alpha, max atom move = 5.16497e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 65.32 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 11.49 Comm | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.35 Other | | 0.0006864 | | | 17.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761 3.835564 3.835564 5336.2885 5196.6937 5355.9221 5456.2496 3.835564 0 762 3.835564 3.835564 5336.2885 5196.6937 5355.9221 5456.2496 3.835564 0 Loop time of 0.00264096 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83556398436 3.83556398436 3.83556398436 Force two-norm initial, final = 49.1249 49.1249 Force max component initial, final = 28.994 28.994 Final line search alpha, max atom move = 5.13939e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 67.69 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.83 Comm | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 6.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.000396 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762 3.8054351 3.8054351 5411.6007 5317.1708 5370.2219 5547.4093 3.8054351 0 763 3.8054351 3.8054351 5411.6007 5317.1708 5370.2219 5547.4093 3.8054351 0 Loop time of 0.00275087 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80543511415 3.80543511415 3.80543511415 Force two-norm initial, final = 49.8166 49.8166 Force max component initial, final = 29.4785 29.4785 Final line search alpha, max atom move = 2.52747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 67.16 Neigh | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 11.81 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004191 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763 3.7628935 3.7628935 5444.0026 5384.9757 5373.9094 5573.1228 3.7628935 0 764 3.7628935 3.7628935 5444.0026 5384.9757 5373.9094 5573.1228 3.7628935 0 Loop time of 0.00276685 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76289346657 3.76289346657 3.76289346657 Force two-norm initial, final = 50.1137 50.1137 Force max component initial, final = 29.6151 29.6151 Final line search alpha, max atom move = 2.51581e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 68.63 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.01 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.55 Other | | 0.0004296 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764 3.762994 3.762994 5435.1563 5375.9352 5385.0305 5544.5032 3.762994 0 765 3.762994 3.762994 5435.1563 5375.9352 5385.0305 5544.5032 3.762994 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76299400391 3.76299400391 3.76299400391 Force two-norm initial, final = 50.0302 50.0302 Force max component initial, final = 29.463 29.463 Final line search alpha, max atom move = 2.52879e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 67.48 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.26 Comm | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 6.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.000407 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765 3.7942078 3.7942078 5392.2794 5348.0042 5353.1645 5475.6696 3.7942078 0 766 3.7942078 3.7942078 5392.2794 5348.0042 5353.1645 5475.6696 3.7942078 0 Loop time of 0.00275397 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79420782624 3.79420782624 3.79420782624 Force two-norm initial, final = 49.6334 49.6334 Force max component initial, final = 29.0972 29.0972 Final line search alpha, max atom move = 2.56058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 68.50 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.24 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004289 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766 3.8182447 3.8182447 5336.0209 5313.6746 5302.6482 5391.74 3.8182447 0 767 3.8182447 3.8182447 5336.0209 5313.6746 5302.6482 5391.74 3.8182447 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81824466007 3.81824466007 3.81824466007 Force two-norm initial, final = 49.1139 49.1139 Force max component initial, final = 28.6512 28.6512 Final line search alpha, max atom move = 2.60044e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 67.97 Neigh | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 11.19 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.56 Other | | 0.0004008 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767 3.8173767 3.8173767 5324.3299 5320.046 5292.7405 5360.2031 3.8173767 0 768 3.8173767 3.8173767 5324.3299 5320.046 5292.7405 5360.2031 3.8173767 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0057 49.0057 Force max component initial, final = 28.4837 28.4837 Final line search alpha, max atom move = 2.61574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 68.39 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.42 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004153 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768 3.7962173 3.7962173 5349.6321 5352.3816 5320.7571 5375.7576 3.7962173 0 769 3.7962173 3.7962173 5349.6321 5352.3816 5320.7571 5375.7576 3.7962173 0 Loop time of 0.00386405 on 1 procs for 1 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 = 3.79621725089 3.79621725089 3.79621725089 Force two-norm initial, final = 49.2383 49.2383 Force max component initial, final = 28.5663 28.5663 Final line search alpha, max atom move = 2.60817e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002696 | 0.002696 | 0.002696 | 0.0 | 69.77 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 7.71 Comm | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.46 Other | | 0.0006382 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769 3.7649978 3.7649978 5370.7805 5378.5743 5345.5038 5388.2634 3.7649978 0 770 3.7649978 3.7649978 5370.7805 5378.5743 5345.5038 5388.2634 3.7649978 0 Loop time of 0.00301194 on 1 procs for 1 steps with 116 atoms 132.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7649977656 3.7649977656 3.7649977656 Force two-norm initial, final = 49.4328 49.4328 Force max component initial, final = 28.6328 28.6328 Final line search alpha, max atom move = 2.60212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 65.42 Neigh | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 13.54 Comm | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.34 Other | | 0.0004432 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770 3.7362595 3.7362595 5383.3078 5399.119 5352.8546 5397.9498 3.7362595 0 771 3.7362595 3.7362595 5383.3078 5399.119 5352.8546 5397.9498 3.7362595 0 Loop time of 0.00276089 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73625947135 3.73625947135 3.73625947135 Force two-norm initial, final = 49.5482 49.5482 Force max component initial, final = 28.6905 28.6905 Final line search alpha, max atom move = 2.59689e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 68.96 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.08 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004137 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771 3.7223339 3.7223339 5392.1114 5415.6615 5343.875 5416.7976 3.7223339 0 772 3.7223339 3.7223339 5392.1114 5415.6615 5343.875 5416.7976 3.7223339 0 Loop time of 0.00434995 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 = 3.72233389231 3.72233389231 3.72233389231 Force two-norm initial, final = 49.6298 49.6298 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003015 | 0.003015 | 0.003015 | 0.0 | 69.31 Neigh | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 7.90 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.34 Other | | 0.0007453 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772 3.723487 3.723487 5389.0815 5421.46 5321.2931 5424.4913 3.723487 0 773 3.723487 3.723487 5389.0815 5421.46 5321.2931 5424.4913 3.723487 0 Loop time of 0.003263 on 1 procs for 1 steps with 116 atoms 122.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72348702246 3.72348702246 3.72348702246 Force two-norm initial, final = 49.6029 49.6029 Force max component initial, final = 28.8253 28.8253 Final line search alpha, max atom move = 2.58474e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020921 | 0.0020921 | 0.0020921 | 0.0 | 64.12 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 13.91 Comm | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 6.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.45 Other | | 0.0004795 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773 3.7267791 3.7267791 5370.9041 5414.7426 5287.897 5410.0729 3.7267791 0 774 3.7267791 3.7267791 5370.9041 5414.7426 5287.897 5410.0729 3.7267791 0 Loop time of 0.00368786 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 = 3.72677912914 3.72677912914 3.72677912914 Force two-norm initial, final = 49.4366 49.4366 Force max component initial, final = 28.7735 28.7735 Final line search alpha, max atom move = 2.58939e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026078 | 0.0026078 | 0.0026078 | 0.0 | 70.71 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 7.82 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.23 Other | | 0.0005875 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774 3.719563 3.719563 5354.0483 5402.6163 5273.927 5385.6017 3.719563 0 775 3.719563 3.719563 5354.0483 5402.6163 5273.927 5385.6017 3.719563 0 Loop time of 0.00456405 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 = 3.71956304564 3.71956304564 3.71956304564 Force two-norm initial, final = 49.2813 49.2813 Force max component initial, final = 28.709 28.709 Final line search alpha, max atom move = 2.5952e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030255 | 0.0030255 | 0.0030255 | 0.0 | 66.29 Neigh | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 10.95 Comm | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.30 Other | | 0.0007706 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775 3.7049767 3.7049767 5352.0875 5391.988 5294.2958 5369.9786 3.7049767 0 776 3.7049767 3.7049767 5352.0875 5391.988 5294.2958 5369.9786 3.7049767 0 Loop time of 0.00294685 on 1 procs for 1 steps with 116 atoms 135.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70497665286 3.70497665286 3.70497665286 Force two-norm initial, final = 49.262 49.262 Force max component initial, final = 28.6526 28.6526 Final line search alpha, max atom move = 2.60032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 64.14 Neigh | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 14.46 Comm | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.32 Other | | 0.0004482 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776 3.694836 3.694836 5372.99 5389.1456 5350.9918 5378.8327 3.694836 0 777 3.694836 3.694836 5372.99 5389.1456 5350.9918 5378.8327 3.694836 0 Loop time of 0.00422287 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 = 3.69483596422 3.69483596422 3.69483596422 Force two-norm initial, final = 49.4531 49.4531 Force max component initial, final = 28.6375 28.6375 Final line search alpha, max atom move = 2.60169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028024 | 0.0028024 | 0.0028024 | 0.0 | 66.36 Neigh | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 9.78 Comm | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.33 Other | | 0.0007522 | | | 17.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777 3.6955778 3.6955778 5393.6465 5389.9181 5392.6634 5398.358 3.6955778 0 778 3.6955778 3.6955778 5393.6465 5389.9181 5392.6634 5398.358 3.6955778 0 Loop time of 0.0043869 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 = 3.69557775719 3.69557775719 3.69557775719 Force two-norm initial, final = 49.643 49.643 Force max component initial, final = 28.6864 28.6864 Final line search alpha, max atom move = 2.59725e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029578 | 0.0029578 | 0.0029578 | 0.0 | 67.42 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 10.15 Comm | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.31 Other | | 0.0007267 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778 3.7087229 3.7087229 5397.16 5384.3201 5395.8007 5411.3592 3.7087229 0 779 3.7087229 3.7087229 5397.16 5384.3201 5395.8007 5411.3592 3.7087229 0 Loop time of 0.00456285 on 1 procs for 1 steps with 116 atoms 175.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70872288789 3.70872288789 3.70872288789 Force two-norm initial, final = 49.6754 49.6754 Force max component initial, final = 28.7555 28.7555 Final line search alpha, max atom move = 2.59101e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030444 | 0.0030444 | 0.0030444 | 0.0 | 66.72 Neigh | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 10.26 Comm | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007808 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779 3.7322459 3.7322459 5394.859 5374.5322 5388.8785 5421.1664 3.7322459 0 780 3.7322459 3.7322459 5394.859 5374.5322 5388.8785 5421.1664 3.7322459 0 Loop time of 0.00455594 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 = 3.73224592318 3.73224592318 3.73224592318 Force two-norm initial, final = 49.6544 49.6544 Force max component initial, final = 28.8076 28.8076 Final line search alpha, max atom move = 2.58632e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030572 | 0.0030572 | 0.0030572 | 0.0 | 67.10 Neigh | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 10.61 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007505 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780 3.745311 3.745311 5397.7629 5367.6926 5391.8198 5433.7764 3.745311 0 781 3.745311 3.745311 5397.7629 5367.6926 5391.8198 5433.7764 3.745311 0 Loop time of 0.00454998 on 1 procs for 1 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 = 3.74531097611 3.74531097611 3.74531097611 Force two-norm initial, final = 49.6815 49.6815 Force max component initial, final = 28.8746 28.8746 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030487 | 0.0030487 | 0.0030487 | 0.0 | 67.00 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.05 Comm | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.27 Other | | 0.0007784 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781 3.7505348 3.7505348 5413.129 5385.1683 5394.9649 5459.2537 3.7505348 0 782 3.7505348 3.7505348 5413.129 5385.1683 5394.9649 5459.2537 3.7505348 0 Loop time of 0.00410986 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 = 3.75053479881 3.75053479881 3.75053479881 Force two-norm initial, final = 49.8232 49.8232 Force max component initial, final = 29.01 29.01 Final line search alpha, max atom move = 2.56828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002758 | 0.002758 | 0.002758 | 0.0 | 67.11 Neigh | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 10.73 Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.27 Other | | 0.0006697 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782 3.7797664 3.7797664 5374.5767 5309.3986 5393.9898 5420.3418 3.7797664 0 783 3.7797664 3.7797664 5374.5767 5309.3986 5393.9898 5420.3418 3.7797664 0 Loop time of 0.00269294 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77976637967 3.77976637967 3.77976637967 Force two-norm initial, final = 49.4694 49.4694 Force max component initial, final = 28.8032 28.8032 Final line search alpha, max atom move = 2.58672e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001843 | 0.001843 | 0.001843 | 0.0 | 68.44 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.40 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004115 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783 3.8098623 3.8098623 5321.5057 5216.4746 5391.2127 5356.8299 3.8098623 0 784 3.8098623 3.8098623 5321.5057 5216.4746 5391.2127 5356.8299 3.8098623 0 Loop time of 0.00259495 on 1 procs for 1 steps with 116 atoms 154.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80986233914 3.80986233914 3.80986233914 Force two-norm initial, final = 48.9839 48.9839 Force max component initial, final = 28.6484 28.6484 Final line search alpha, max atom move = 5.20139e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 67.65 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 11.17 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.35 Other | | 0.000397 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784 3.8275922 3.8275922 5355.522 5272.2068 5394.0902 5400.2688 3.8275922 0 785 3.8275922 3.8275922 5355.522 5272.2068 5394.0902 5400.2688 3.8275922 0 Loop time of 0.00276017 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82759219263 3.82759219263 3.82759219263 Force two-norm initial, final = 49.295 49.295 Force max component initial, final = 28.6966 28.6966 Final line search alpha, max atom move = 2.59633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 67.72 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.29 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004451 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785 3.8301271 3.8301271 5367.6248 5291.8713 5395.0354 5415.9676 3.8301271 0 786 3.8301271 3.8301271 5367.6248 5291.8713 5395.0354 5415.9676 3.8301271 0 Loop time of 0.00275397 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83012705278 3.83012705278 3.83012705278 Force two-norm initial, final = 49.406 49.406 Force max component initial, final = 28.78 28.78 Final line search alpha, max atom move = 2.58881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 68.53 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.21 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004177 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786 3.8173767 3.8173767 5324.3299 5221.2013 5391.5852 5360.2031 3.8173767 0 787 3.8173767 3.8173767 5324.3299 5221.2013 5391.5852 5360.2031 3.8173767 0 Loop time of 0.0026319 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0097 49.0097 Force max component initial, final = 28.6504 28.6504 Final line search alpha, max atom move = 5.20103e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 67.50 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.64 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.20 Other | | 0.0004132 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787 3.7909041 3.7909041 5346.8839 5260.3832 5392.4728 5387.7957 3.7909041 0 788 3.7909041 3.7909041 5346.8839 5260.3832 5392.4728 5387.7957 3.7909041 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79090411539 3.79090411539 3.79090411539 Force two-norm initial, final = 49.2158 49.2158 Force max component initial, final = 28.6551 28.6551 Final line search alpha, max atom move = 2.60009e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 68.01 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.73 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004156 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788 3.7583597 3.7583597 5410.297 5376.8214 5395.386 5458.6836 3.7583597 0 789 3.7583597 3.7583597 5410.297 5376.8214 5395.386 5458.6836 3.7583597 0 Loop time of 0.00433588 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 = 3.75835968314 3.75835968314 3.75835968314 Force two-norm initial, final = 49.7973 49.7973 Force max component initial, final = 29.007 29.007 Final line search alpha, max atom move = 2.56855e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030136 | 0.0030136 | 0.0030136 | 0.0 | 69.50 Neigh | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 7.77 Comm | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.25 Other | | 0.0007355 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789 3.7456572 3.7456572 5397.479 5364.0682 5392.5716 5435.7973 3.7456572 0 790 3.7456572 3.7456572 5397.479 5364.0682 5392.5716 5435.7973 3.7456572 0 Loop time of 0.00404 on 1 procs for 1 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 = 3.74565723807 3.74565723807 3.74565723807 Force two-norm initial, final = 49.679 49.679 Force max component initial, final = 28.8854 28.8854 Final line search alpha, max atom move = 2.57936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026987 | 0.0026987 | 0.0026987 | 0.0 | 66.80 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 11.14 Comm | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.41 Other | | 0.0006509 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790 3.7384866 3.7384866 5396.4196 5372.8457 5389.9858 5426.4273 3.7384866 0 791 3.7384866 3.7384866 5396.4196 5372.8457 5389.9858 5426.4273 3.7384866 0 Loop time of 0.00375104 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 = 3.7384865978 3.7384865978 3.7384865978 Force two-norm initial, final = 49.6689 49.6689 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 67.81 Neigh | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 8.82 Comm | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 6.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.36 Other | | 0.0006268 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791 3.7160198 3.7160198 5391.1832 5377.549 5387.1888 5408.8119 3.7160198 0 792 3.7160198 3.7160198 5391.1832 5377.549 5387.1888 5408.8119 3.7160198 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71601982051 3.71601982051 3.71601982051 Force two-norm initial, final = 49.6204 49.6204 Force max component initial, final = 28.742 28.742 Final line search alpha, max atom move = 2.59223e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 67.32 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.44 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004289 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792 3.6985283 3.6985283 5396.7932 5389.0248 5398.1459 5403.2087 3.6985283 0 793 3.6985283 3.6985283 5396.7932 5389.0248 5398.1459 5403.2087 3.6985283 0 Loop time of 0.00398898 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 = 3.69852833654 3.69852833654 3.69852833654 Force two-norm initial, final = 49.6719 49.6719 Force max component initial, final = 28.7122 28.7122 Final line search alpha, max atom move = 2.59492e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027258 | 0.0027258 | 0.0027258 | 0.0 | 68.33 Neigh | 0.000386 | 0.000386 | 0.000386 | 0.0 | 9.68 Comm | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.30 Other | | 0.0006428 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793 3.6937892 3.6937892 5381.5801 5389.8409 5368.9008 5385.9984 3.6937892 0 794 3.6937892 3.6937892 5381.5801 5389.8409 5368.9008 5385.9984 3.6937892 0 Loop time of 0.00273919 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69378921794 3.69378921794 3.69378921794 Force two-norm initial, final = 49.532 49.532 Force max component initial, final = 28.6411 28.6411 Final line search alpha, max atom move = 2.60136e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 68.34 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.33 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.50 Other | | 0.0004151 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794 3.7005313 3.7005313 5356.0176 5389.5081 5309.5747 5368.9701 3.7005313 0 795 3.7005313 3.7005313 5356.0176 5389.5081 5309.5747 5368.9701 3.7005313 0 Loop time of 0.00425792 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 = 3.70053134086 3.70053134086 3.70053134086 Force two-norm initial, final = 49.2976 49.2976 Force max component initial, final = 28.6394 28.6394 Final line search alpha, max atom move = 2.60152e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029552 | 0.0029552 | 0.0029552 | 0.0 | 69.40 Neigh | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 8.10 Comm | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.44 Other | | 0.0007117 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795 3.7149554 3.7149554 5351.1848 5398.6014 5276.623 5378.33 3.7149554 0 796 3.7149554 3.7149554 5351.1848 5398.6014 5276.623 5378.33 3.7149554 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71495540728 3.71495540728 3.71495540728 Force two-norm initial, final = 49.2546 49.2546 Force max component initial, final = 28.6877 28.6877 Final line search alpha, max atom move = 2.59713e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 67.32 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.71 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.59 Other | | 0.0004201 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796 3.7257599 3.7257599 5365.0098 5411.2373 5280.3414 5403.4506 3.7257599 0 797 3.7257599 3.7257599 5365.0098 5411.2373 5280.3414 5403.4506 3.7257599 0 Loop time of 0.0027082 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72575990757 3.72575990757 3.72575990757 Force two-norm initial, final = 49.3825 49.3825 Force max component initial, final = 28.7548 28.7548 Final line search alpha, max atom move = 2.59107e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 68.70 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.19 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004065 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797 3.7251029 3.7251029 5383.7815 5420.105 5310.3287 5420.9107 3.7251029 0 798 3.7251029 3.7251029 5383.7815 5420.105 5310.3287 5420.9107 3.7251029 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72510294574 3.72510294574 3.72510294574 Force two-norm initial, final = 49.5545 49.5545 Force max component initial, final = 28.8063 28.8063 Final line search alpha, max atom move = 2.58645e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001842 | 0.001842 | 0.001842 | 0.0 | 67.55 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 10.93 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004194 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798 3.7215558 3.7215558 5393.3125 5419.3806 5338.0293 5422.5276 3.7215558 0 799 3.7215558 3.7215558 5393.3125 5419.3806 5338.0293 5422.5276 3.7215558 0 Loop time of 0.00321102 on 1 procs for 1 steps with 116 atoms 124.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72155584922 3.72155584922 3.72155584922 Force two-norm initial, final = 49.6412 49.6412 Force max component initial, final = 28.8148 28.8148 Final line search alpha, max atom move = 2.58567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002202 | 0.002202 | 0.002202 | 0.0 | 68.58 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 8.84 Comm | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.48 Other | | 0.0005333 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799 3.7296248 3.7296248 5386.671 5405.1023 5351.5506 5403.3601 3.7296248 0 800 3.7296248 3.7296248 5386.671 5405.1023 5351.5506 5403.3601 3.7296248 0 Loop time of 0.00459409 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 = 3.72962484648 3.72962484648 3.72962484648 Force two-norm initial, final = 49.5793 49.5793 Force max component initial, final = 28.7222 28.7222 Final line search alpha, max atom move = 2.59401e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030735 | 0.0030735 | 0.0030735 | 0.0 | 66.90 Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 9.83 Comm | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.62 Other | | 0.0007956 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800 3.7544419 3.7544419 5375.8485 5386.023 5349.8891 5391.6332 3.7544419 0 801 3.7544419 3.7544419 5375.8485 5386.023 5349.8891 5391.6332 3.7544419 0 Loop time of 0.00311518 on 1 procs for 1 steps with 116 atoms 128.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75444188932 3.75444188932 3.75444188932 Force two-norm initial, final = 49.4794 49.4794 Force max component initial, final = 28.6507 28.6507 Final line search alpha, max atom move = 2.60049e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 65.36 Neigh | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 12.80 Comm | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.31 Other | | 0.0004866 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 802 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 Loop time of 0.00277114 on 1 procs for 1 steps with 116 atoms 144.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.3174 49.3174 Force max component initial, final = 28.5962 28.5962 Final line search alpha, max atom move = 2.60545e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 67.94 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 10.79 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004165 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 803 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.459 49.459 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 68.25 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.29 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004275 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803 3.8275922 3.8275922 5355.522 5347.3865 5318.9105 5400.2688 3.8275922 0 804 3.8275922 3.8275922 5355.522 5347.3865 5318.9105 5400.2688 3.8275922 0 Loop time of 0.00276804 on 1 procs for 1 steps with 116 atoms 144.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82759219263 3.82759219263 3.82759219263 Force two-norm initial, final = 49.293 49.293 Force max component initial, final = 28.6966 28.6966 Final line search alpha, max atom move = 2.59633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 68.14 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.44 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.34 Other | | 0.000423 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804 3.835653 3.835653 5328.6446 5309.8224 5294.1235 5381.9878 3.835653 0 805 3.835653 3.835653 5328.6446 5309.8224 5294.1235 5381.9878 3.835653 0 Loop time of 0.00456715 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 = 3.83565299222 3.83565299222 3.83565299222 Force two-norm initial, final = 49.0459 49.0459 Force max component initial, final = 28.5994 28.5994 Final line search alpha, max atom move = 2.60515e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030451 | 0.0030451 | 0.0030451 | 0.0 | 66.67 Neigh | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 10.09 Comm | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.26 Other | | 0.000772 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805 3.8202046 3.8202046 5342.7375 5304.4702 5306.4123 5417.3299 3.8202046 0 806 3.8202046 3.8202046 5342.7375 5304.4702 5306.4123 5417.3299 3.8202046 0 Loop time of 0.00452995 on 1 procs for 1 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 = 3.8202046382 3.8202046382 3.8202046382 Force two-norm initial, final = 49.1768 49.1768 Force max component initial, final = 28.7872 28.7872 Final line search alpha, max atom move = 2.58816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030434 | 0.0030434 | 0.0030434 | 0.0 | 67.18 Neigh | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 10.08 Comm | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.33 Other | | 0.0007632 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806 3.7921877 3.7921877 5410.4733 5349.9911 5358.487 5522.9419 3.7921877 0 807 3.7921877 3.7921877 5410.4733 5349.9911 5358.487 5522.9419 3.7921877 0 Loop time of 0.00330901 on 1 procs for 1 steps with 116 atoms 120.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79218765535 3.79218765535 3.79218765535 Force two-norm initial, final = 49.8033 49.8033 Force max component initial, final = 29.3484 29.3484 Final line search alpha, max atom move = 2.53866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 63.18 Neigh | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 15.51 Comm | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.21 Other | | 0.0004988 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807 3.770725 3.770725 5455.0706 5381.2357 5385.5518 5598.4244 3.770725 0 808 3.770725 3.770725 5455.0706 5381.2357 5385.5518 5598.4244 3.770725 0 Loop time of 0.00275898 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77072497749 3.77072497749 3.77072497749 Force two-norm initial, final = 50.2173 50.2173 Force max component initial, final = 29.7495 29.7495 Final line search alpha, max atom move = 2.50444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 67.22 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.04 Comm | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 6.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.62 Other | | 0.0004325 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808 3.7931916 3.7931916 5454.6665 5372.3772 5375.5197 5616.1026 3.7931916 0 809 3.7931916 3.7931916 5454.6665 5372.3772 5375.5197 5616.1026 3.7931916 0 Loop time of 0.0027492 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79319158369 3.79319158369 3.79319158369 Force two-norm initial, final = 50.216 50.216 Force max component initial, final = 29.8435 29.8435 Final line search alpha, max atom move = 2.49655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 68.42 Neigh | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 10.23 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004253 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809 3.8318439 3.8318439 5371.6885 5234.5015 5358.1375 5522.4266 3.8318439 0 810 3.8318439 3.8318439 5371.6885 5234.5015 5358.1375 5522.4266 3.8318439 0 Loop time of 0.00261998 on 1 procs for 1 steps with 116 atoms 152.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83184385353 3.83184385353 3.83184385353 Force two-norm initial, final = 49.4529 49.4529 Force max component initial, final = 29.3457 29.3457 Final line search alpha, max atom move = 5.0778e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 67.78 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.99 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.27 Other | | 0.0004013 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810 3.847773 3.847773 5308.4591 5139.4623 5344.2126 5441.7023 3.847773 0 811 3.847773 3.847773 5308.4591 5139.4623 5344.2126 5441.7023 3.847773 0 Loop time of 0.00264907 on 1 procs for 1 steps with 116 atoms 151.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84777303542 3.84777303542 3.84777303542 Force two-norm initial, final = 48.8726 48.8726 Force max component initial, final = 28.9167 28.9167 Final line search alpha, max atom move = 5.15313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 67.75 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.99 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.46 Other | | 0.0003998 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811 3.8398477 3.8398477 5344.5656 5192.8739 5352.2237 5488.5993 3.8398477 0 812 3.8398477 3.8398477 5344.5656 5192.8739 5352.2237 5488.5993 3.8398477 0 Loop time of 0.00266194 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83984771927 3.83984771927 3.83984771927 Force two-norm initial, final = 49.2038 49.2038 Force max component initial, final = 29.1659 29.1659 Final line search alpha, max atom move = 5.1091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 67.89 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.89 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004027 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812 3.8077348 3.8077348 5436.5535 5339.4593 5371.7576 5598.4435 3.8077348 0 813 3.8077348 3.8077348 5436.5535 5339.4593 5371.7576 5598.4435 3.8077348 0 Loop time of 0.00278997 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80773481977 3.80773481977 3.80773481977 Force two-norm initial, final = 50.0494 50.0494 Force max component initial, final = 29.7496 29.7496 Final line search alpha, max atom move = 2.50443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 68.00 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 10.64 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004325 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813 3.77179 3.77179 5468.8162 5399.0233 5386.4451 5620.9801 3.77179 0 814 3.77179 3.77179 5468.8162 5399.0233 5386.4451 5620.9801 3.77179 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77178999867 3.77178999867 3.77178999867 Force two-norm initial, final = 50.345 50.345 Force max component initial, final = 29.8694 29.8694 Final line search alpha, max atom move = 2.49439e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 68.30 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.82 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004089 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814 3.7833274 3.7833274 5431.3421 5365.551 5372.5697 5555.9056 3.7833274 0 815 3.7833274 3.7833274 5431.3421 5365.551 5372.5697 5555.9056 3.7833274 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78332744137 3.78332744137 3.78332744137 Force two-norm initial, final = 49.9967 49.9967 Force max component initial, final = 29.5236 29.5236 Final line search alpha, max atom move = 2.5236e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 68.03 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 10.20 Comm | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 6.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004041 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815 3.8115282 3.8115282 5360.6371 5314.5682 5320.5509 5446.7921 3.8115282 0 816 3.8115282 3.8115282 5360.6371 5314.5682 5320.5509 5446.7921 3.8115282 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81152817152 3.81152817152 3.81152817152 Force two-norm initial, final = 49.3423 49.3423 Force max component initial, final = 28.9438 28.9438 Final line search alpha, max atom move = 2.57416e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 68.24 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.46 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.20 Other | | 0.0004134 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816 3.832776 3.832776 5326.9866 5302.7653 5293.3188 5384.8758 3.832776 0 817 3.832776 3.832776 5326.9866 5302.7653 5293.3188 5384.8758 3.832776 0 Loop time of 0.00325298 on 1 procs for 1 steps with 116 atoms 123.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83277603558 3.83277603558 3.83277603558 Force two-norm initial, final = 49.0309 49.0309 Force max component initial, final = 28.6148 28.6148 Final line search alpha, max atom move = 2.60375e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 69.95 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 8.82 Comm | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.28 Other | | 0.0004992 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817 3.8328419 3.8328419 5343.9814 5333.2234 5307.9599 5390.761 3.8328419 0 818 3.8328419 3.8328419 5343.9814 5333.2234 5307.9599 5390.761 3.8328419 0 Loop time of 0.00483608 on 1 procs for 1 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83284188166 3.83284188166 3.83284188166 Force two-norm initial, final = 49.1869 49.1869 Force max component initial, final = 28.646 28.646 Final line search alpha, max atom move = 2.60091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033031 | 0.0033031 | 0.0033031 | 0.0 | 68.30 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 9.37 Comm | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.36 Other | | 0.0008004 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818 3.8111901 3.8111901 5370.3366 5368.2622 5334.0894 5408.6582 3.8111901 0 819 3.8111901 3.8111901 5370.3366 5368.2622 5334.0894 5408.6582 3.8111901 0 Loop time of 0.00295305 on 1 procs for 1 steps with 116 atoms 135.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4292 49.4292 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 65.33 Neigh | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 13.14 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.24 Other | | 0.0004656 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819 3.7772178 3.7772178 5372.883 5383.9124 5339.2252 5395.5114 3.7772178 0 820 3.7772178 3.7772178 5372.883 5383.9124 5339.2252 5395.5114 3.7772178 0 Loop time of 0.00279999 on 1 procs for 1 steps with 116 atoms 142.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7772177732 3.7772177732 3.7772177732 Force two-norm initial, final = 49.4524 49.4524 Force max component initial, final = 28.6713 28.6713 Final line search alpha, max atom move = 2.59862e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 68.97 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 9.82 Comm | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.17 Other | | 0.0004203 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820 3.7422053 3.7422053 5364.1242 5392.8037 5326.3516 5373.2174 3.7422053 0 821 3.7422053 3.7422053 5364.1242 5392.8037 5326.3516 5373.2174 3.7422053 0 Loop time of 0.00272584 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74220529291 3.74220529291 3.74220529291 Force two-norm initial, final = 49.3719 49.3719 Force max component initial, final = 28.6569 28.6569 Final line search alpha, max atom move = 2.59993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 67.50 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.68 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004361 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821 3.7197557 3.7197557 5356.0422 5401.1901 5302.8202 5364.1163 3.7197557 0 822 3.7197557 3.7197557 5356.0422 5401.1901 5302.8202 5364.1163 3.7197557 0 Loop time of 0.00279617 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71975571549 3.71975571549 3.71975571549 Force two-norm initial, final = 49.2983 49.2983 Force max component initial, final = 28.7015 28.7015 Final line search alpha, max atom move = 2.59589e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 68.85 Neigh | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 10.61 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004079 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822 3.7156183 3.7156183 5350.7687 5406.402 5276.0762 5369.8279 3.7156183 0 823 3.7156183 3.7156183 5350.7687 5406.402 5276.0762 5369.8279 3.7156183 0 Loop time of 0.00271678 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71561829456 3.71561829456 3.71561829456 Force two-norm initial, final = 49.2509 49.2509 Force max component initial, final = 28.7292 28.7292 Final line search alpha, max atom move = 2.59339e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 68.63 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.52 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004039 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823 3.719563 3.719563 5354.0483 5407.8717 5268.6715 5385.6017 3.719563 0 824 3.719563 3.719563 5354.0483 5407.8717 5268.6715 5385.6017 3.719563 0 Loop time of 0.00275016 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71956304564 3.71956304564 3.71956304564 Force two-norm initial, final = 49.2817 49.2817 Force max component initial, final = 28.737 28.737 Final line search alpha, max atom move = 2.59268e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001868 | 0.001868 | 0.001868 | 0.0 | 67.92 Neigh | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 11.06 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004134 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824 3.7159302 3.7159302 5371.2496 5411.7683 5291.2617 5410.7189 3.7159302 0 825 3.7159302 3.7159302 5371.2496 5411.7683 5291.2617 5410.7189 3.7159302 0 Loop time of 0.00371313 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 = 3.71593022327 3.71593022327 3.71593022327 Force two-norm initial, final = 49.4396 49.4396 Force max component initial, final = 28.7577 28.7577 Final line search alpha, max atom move = 2.59082e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026121 | 0.0026121 | 0.0026121 | 0.0 | 70.35 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 7.59 Comm | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.44 Other | | 0.000608 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825 3.6996347 3.6996347 5398.5535 5417.539 5346.5127 5431.6087 3.6996347 0 826 3.6996347 3.6996347 5398.5535 5417.539 5346.5127 5431.6087 3.6996347 0 Loop time of 0.00367498 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 = 3.699634679 3.699634679 3.699634679 Force two-norm initial, final = 49.6893 49.6893 Force max component initial, final = 28.8631 28.8631 Final line search alpha, max atom move = 2.58135e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 65.59 Neigh | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 13.09 Comm | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.35 Other | | 0.0005612 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826 3.6826772 3.6826772 5409.4573 5411.1286 5392.7955 5424.4478 3.6826772 0 827 3.6826772 3.6826772 5409.4573 5411.1286 5392.7955 5424.4478 3.6826772 0 Loop time of 0.00443792 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 = 3.6826772495 3.6826772495 3.6826772495 Force two-norm initial, final = 49.7886 49.7886 Force max component initial, final = 28.825 28.825 Final line search alpha, max atom move = 2.58476e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030224 | 0.0030224 | 0.0030224 | 0.0 | 68.10 Neigh | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 9.25 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.32 Other | | 0.0007424 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827 3.6810136 3.6810136 5399.7114 5393.505 5402.7198 5402.9095 3.6810136 0 828 3.6810136 3.6810136 5399.7114 5393.505 5402.7198 5402.9095 3.6810136 0 Loop time of 0.00464201 on 1 procs for 1 steps with 116 atoms 172.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68101357503 3.68101357503 3.68101357503 Force two-norm initial, final = 49.6988 49.6988 Force max component initial, final = 28.7106 28.7106 Final line search alpha, max atom move = 2.59506e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031207 | 0.0031207 | 0.0031207 | 0.0 | 67.23 Neigh | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 10.06 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.32 Other | | 0.0007927 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828 3.6987853 3.6987853 5385.0277 5376.0409 5389.0415 5390.0007 3.6987853 0 829 3.6987853 3.6987853 5385.0277 5376.0409 5389.0415 5390.0007 3.6987853 0 Loop time of 0.00372696 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 = 3.69878527961 3.69878527961 3.69878527961 Force two-norm initial, final = 49.5637 49.5637 Force max component initial, final = 28.642 28.642 Final line search alpha, max atom move = 2.60128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 66.51 Neigh | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 11.75 Comm | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.43 Other | | 0.0005784 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829 3.7205123 3.7205123 5391.7178 5373.8978 5392.4758 5408.7798 3.7205123 0 830 3.7205123 3.7205123 5391.7178 5373.8978 5392.4758 5408.7798 3.7205123 0 Loop time of 0.00308299 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72051231632 3.72051231632 3.72051231632 Force two-norm initial, final = 49.6254 49.6254 Force max component initial, final = 28.7418 28.7418 Final line search alpha, max atom move = 2.59225e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 67.64 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 9.14 Comm | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.44 Other | | 0.0005138 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830 3.7322459 3.7322459 5394.859 5368.2618 5395.1489 5421.1664 3.7322459 0 831 3.7322459 3.7322459 5394.859 5368.2618 5395.1489 5421.1664 3.7322459 0 Loop time of 0.00351381 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224592318 3.73224592318 3.73224592318 Force two-norm initial, final = 49.6545 49.6545 Force max component initial, final = 28.8076 28.8076 Final line search alpha, max atom move = 2.58632e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 65.37 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 12.75 Comm | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.42 Other | | 0.0005398 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831 3.7394393 3.7394393 5409.1767 5385.375 5397.8041 5444.3509 3.7394393 0 832 3.7394393 3.7394393 5409.1767 5385.375 5397.8041 5444.3509 3.7394393 0 Loop time of 0.00275707 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73943928864 3.73943928864 3.73943928864 Force two-norm initial, final = 49.7864 49.7864 Force max component initial, final = 28.9308 28.9308 Final line search alpha, max atom move = 2.57531e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 68.52 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.45 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.52 Other | | 0.0004101 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832 3.7667238 3.7667238 5358.6315 5289.9741 5396.4928 5389.4274 3.7667238 0 833 3.7667238 3.7667238 5358.6315 5289.9741 5396.4928 5389.4274 3.7667238 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76672381723 3.76672381723 3.76672381723 Force two-norm initial, final = 49.3227 49.3227 Force max component initial, final = 28.6765 28.6765 Final line search alpha, max atom move = 2.59815e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 67.94 Neigh | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 10.34 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004213 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833 3.7927564 3.7927564 5315.7091 5214.3573 5394.9339 5337.8361 3.7927564 0 834 3.7927564 3.7927564 5315.7091 5214.3573 5394.9339 5337.8361 3.7927564 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79275639324 3.79275639324 3.79275639324 Force two-norm initial, final = 48.9306 48.9306 Force max component initial, final = 28.6682 28.6682 Final line search alpha, max atom move = 5.1978e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 67.08 Neigh | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 12.15 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0003989 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834 3.8088381 3.8088381 5358.3137 5284.2509 5397.8225 5392.8678 3.8088381 0 835 3.8088381 3.8088381 5358.3137 5284.2509 5397.8225 5392.8678 3.8088381 0 Loop time of 0.00371718 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 = 3.8088381056 3.8088381056 3.8088381056 Force two-norm initial, final = 49.3201 49.3201 Force max component initial, final = 28.6836 28.6836 Final line search alpha, max atom move = 2.59751e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026176 | 0.0026176 | 0.0026176 | 0.0 | 70.42 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 7.64 Comm | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.35 Other | | 0.0005944 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835 3.8111901 3.8111901 5370.3366 5303.7586 5398.5931 5408.6582 3.8111901 0 836 3.8111901 3.8111901 5370.3366 5303.7586 5398.5931 5408.6582 3.8111901 0 Loop time of 0.0046041 on 1 procs for 1 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 = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4303 49.4303 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030558 | 0.0030558 | 0.0030558 | 0.0 | 66.37 Neigh | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 10.95 Comm | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.29 Other | | 0.0007672 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836 3.7994695 3.7994695 5322.3001 5225.3689 5395.4771 5346.0543 3.7994695 0 837 3.7994695 3.7994695 5322.3001 5225.3689 5395.4771 5346.0543 3.7994695 0 Loop time of 0.00275898 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79946945191 3.79946945191 3.79946945191 Force two-norm initial, final = 48.9907 48.9907 Force max component initial, final = 28.6711 28.6711 Final line search alpha, max atom move = 5.19728e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 65.24 Neigh | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 13.13 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004342 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837 3.7762302 3.7762302 5333.4597 5245.3374 5395.4448 5359.5968 3.7762302 0 838 3.7762302 3.7762302 5333.4597 5245.3374 5395.4448 5359.5968 3.7762302 0 Loop time of 0.00329518 on 1 procs for 1 steps with 116 atoms 121.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77623015894 3.77623015894 3.77623015894 Force two-norm initial, final = 49.0926 49.0926 Force max component initial, final = 28.6709 28.6709 Final line search alpha, max atom move = 2.59865e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 73.75 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 8.65 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 4.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.41 Other | | 0.0004096 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838 3.7473753 3.7473753 5402.4428 5370.5829 5397.9877 5438.7578 3.7473753 0 839 3.7473753 3.7473753 5402.4428 5370.5829 5397.9877 5438.7578 3.7473753 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74737531862 3.74737531862 3.74737531862 Force two-norm initial, final = 49.7246 49.7246 Force max component initial, final = 28.9011 28.9011 Final line search alpha, max atom move = 2.57796e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 68.77 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.25 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0004139 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839 3.7324517 3.7324517 5391.4962 5359.5937 5395.6498 5419.2451 3.7324517 0 840 3.7324517 3.7324517 5391.4962 5359.5937 5395.6498 5419.2451 3.7324517 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 145.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245167801 3.73245167801 3.73245167801 Force two-norm initial, final = 49.6237 49.6237 Force max component initial, final = 28.7974 28.7974 Final line search alpha, max atom move = 2.58724e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 68.78 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.25 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.70 Other | | 0.0004098 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840 3.7259964 3.7259964 5393.2264 5372.4612 5393.4658 5413.7523 3.7259964 0 841 3.7259964 3.7259964 5393.2264 5372.4612 5393.4658 5413.7523 3.7259964 0 Loop time of 0.00275397 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72599644159 3.72599644159 3.72599644159 Force two-norm initial, final = 49.6393 49.6393 Force max component initial, final = 28.7682 28.7682 Final line search alpha, max atom move = 2.58987e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 68.62 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.31 Comm | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 5.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.55 Other | | 0.0004234 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841 3.7065664 3.7065664 5387.4067 5375.6211 5390.1814 5396.4177 3.7065664 0 842 3.7065664 3.7065664 5387.4067 5375.6211 5390.1814 5396.4177 3.7065664 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70656637195 3.70656637195 3.70656637195 Force two-norm initial, final = 49.5856 49.5856 Force max component initial, final = 28.6761 28.6761 Final line search alpha, max atom move = 2.59819e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001832 | 0.001832 | 0.001832 | 0.0 | 67.60 Neigh | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 10.28 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004339 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842 3.6847746 3.6847746 5392.178 5385.4776 5397.0211 5394.0354 3.6847746 0 843 3.6847746 3.6847746 5392.178 5385.4776 5397.0211 5394.0354 3.6847746 0 Loop time of 0.00415993 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 = 3.68477460275 3.68477460275 3.68477460275 Force two-norm initial, final = 49.6295 49.6295 Force max component initial, final = 28.6793 28.6793 Final line search alpha, max atom move = 2.59789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027516 | 0.0027516 | 0.0027516 | 0.0 | 66.15 Neigh | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 11.03 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.29 Other | | 0.0007019 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843 3.680096 3.680096 5408.1239 5406.1754 5400.3444 5417.8518 3.680096 0 844 3.680096 3.680096 5408.1239 5406.1754 5400.3444 5417.8518 3.680096 0 Loop time of 0.00267506 on 1 procs for 1 steps with 116 atoms 149.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68009598038 3.68009598038 3.68009598038 Force two-norm initial, final = 49.7762 49.7762 Force max component initial, final = 28.79 28.79 Final line search alpha, max atom move = 2.58791e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 67.39 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.53 Comm | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 6.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004132 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844 3.6930256 3.6930256 5406.0703 5417.9718 5365.8307 5434.4086 3.6930256 0 845 3.6930256 3.6930256 5406.0703 5417.9718 5365.8307 5434.4086 3.6930256 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69302560084 3.69302560084 3.69302560084 Force two-norm initial, final = 49.758 49.758 Force max component initial, final = 28.878 28.878 Final line search alpha, max atom move = 2.58002e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001864 | 0.001864 | 0.001864 | 0.0 | 67.19 Neigh | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 11.72 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004168 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845 3.7116576 3.7116576 5378.6514 5413.113 5305.8651 5416.976 3.7116576 0 846 3.7116576 3.7116576 5378.6514 5413.113 5305.8651 5416.976 3.7116576 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71165759544 3.71165759544 3.71165759544 Force two-norm initial, final = 49.5072 49.5072 Force max component initial, final = 28.7853 28.7853 Final line search alpha, max atom move = 2.58832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 67.50 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.00 Comm | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 6.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004199 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846 3.7198428 3.7198428 5359.1558 5409.378 5272.8154 5395.274 3.7198428 0 847 3.7198428 3.7198428 5359.1558 5409.378 5272.8154 5395.274 3.7198428 0 Loop time of 0.00272918 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71984281604 3.71984281604 3.71984281604 Force two-norm initial, final = 49.3287 49.3287 Force max component initial, final = 28.745 28.745 Final line search alpha, max atom move = 2.59196e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 68.46 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.51 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004084 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847 3.7168177 3.7168177 5350.4118 5406.8181 5270.9375 5373.4796 3.7168177 0 848 3.7168177 3.7168177 5350.4118 5406.8181 5270.9375 5373.4796 3.7168177 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71681771251 3.71681771251 3.71681771251 Force two-norm initial, final = 49.2479 49.2479 Force max component initial, final = 28.7314 28.7314 Final line search alpha, max atom move = 2.59319e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 68.12 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.62 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.51 Other | | 0.0004032 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848 3.7165367 3.7165367 5354.1955 5403.8388 5293.1939 5365.5539 3.7165367 0 849 3.7165367 3.7165367 5354.1955 5403.8388 5293.1939 5365.5539 3.7165367 0 Loop time of 0.00405383 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 = 3.71653667829 3.71653667829 3.71653667829 Force two-norm initial, final = 49.2817 49.2817 Force max component initial, final = 28.7155 28.7155 Final line search alpha, max atom move = 2.59462e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027058 | 0.0027058 | 0.0027058 | 0.0 | 66.75 Neigh | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 10.68 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.27 Other | | 0.0006609 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849 3.732711 3.732711 5360.5163 5395.3522 5319.2989 5366.8978 3.732711 0 850 3.732711 3.732711 5360.5163 5395.3522 5319.2989 5366.8978 3.732711 0 Loop time of 0.00450397 on 1 procs for 1 steps with 116 atoms 177.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73271104404 3.73271104404 3.73271104404 Force two-norm initial, final = 49.3389 49.3389 Force max component initial, final = 28.6704 28.6704 Final line search alpha, max atom move = 2.5987e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030031 | 0.0030031 | 0.0030031 | 0.0 | 66.68 Neigh | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 10.10 Comm | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.0007682 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850 3.7649978 3.7649978 5370.7805 5387.2832 5336.7949 5388.2634 3.7649978 0 851 3.7649978 3.7649978 5370.7805 5387.2832 5336.7949 5388.2634 3.7649978 0 Loop time of 0.00451183 on 1 procs for 1 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 = 3.7649977656 3.7649977656 3.7649977656 Force two-norm initial, final = 49.433 49.433 Force max component initial, final = 28.6328 28.6328 Final line search alpha, max atom move = 2.60212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030251 | 0.0030251 | 0.0030251 | 0.0 | 67.05 Neigh | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 9.57 Comm | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.27 Other | | 0.0007904 | | | 17.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 852 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 Loop time of 0.00458193 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 = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.459 49.459 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030017 | 0.0030017 | 0.0030017 | 0.0 | 65.51 Neigh | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 11.53 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.32 Other | | 0.000787 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 853 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 Loop time of 0.00474095 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 = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4296 49.4296 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031877 | 0.0031877 | 0.0031877 | 0.0 | 67.24 Neigh | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 10.06 Comm | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.36 Other | | 0.0008016 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853 3.838108 3.838108 5368.0703 5362.5018 5319.9259 5421.7831 3.838108 0 854 3.838108 3.838108 5368.0703 5362.5018 5319.9259 5421.7831 3.838108 0 Loop time of 0.00457001 on 1 procs for 1 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 = 3.83810795643 3.83810795643 3.83810795643 Force two-norm initial, final = 49.409 49.409 Force max component initial, final = 28.8109 28.8109 Final line search alpha, max atom move = 2.58603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030663 | 0.0030663 | 0.0030663 | 0.0 | 67.10 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 9.89 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.28 Other | | 0.0007923 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854 3.8447143 3.8447143 5338.9393 5320.1614 5297.6976 5398.9589 3.8447143 0 855 3.8447143 3.8447143 5338.9393 5320.1614 5297.6976 5398.9589 3.8447143 0 Loop time of 0.00336194 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 = 3.84471426688 3.84471426688 3.84471426688 Force two-norm initial, final = 49.1411 49.1411 Force max component initial, final = 28.6896 28.6896 Final line search alpha, max atom move = 2.59696e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 65.43 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 13.59 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.17 Other | | 0.0005076 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855 3.8317336 3.8317336 5331.7103 5292.0104 5291.5526 5411.5678 3.8317336 0 856 3.8317336 3.8317336 5331.7103 5292.0104 5291.5526 5411.5678 3.8317336 0 Loop time of 0.00265884 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83173358408 3.83173358408 3.83173358408 Force two-norm initial, final = 49.0756 49.0756 Force max component initial, final = 28.7566 28.7566 Final line search alpha, max atom move = 5.18182e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 67.35 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.80 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004215 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856 3.811911 3.811911 5382.307 5317.7573 5326.9223 5502.2415 3.811911 0 857 3.811911 3.811911 5382.307 5317.7573 5326.9223 5502.2415 3.811911 0 Loop time of 0.00269914 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81191101256 3.81191101256 3.81191101256 Force two-norm initial, final = 49.5448 49.5448 Force max component initial, final = 29.2384 29.2384 Final line search alpha, max atom move = 2.54821e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 68.16 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.45 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004084 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857 3.7931916 3.7931916 5454.6665 5372.5596 5375.3372 5616.1026 3.7931916 0 858 3.7931916 3.7931916 5454.6665 5372.5596 5375.3372 5616.1026 3.7931916 0 Loop time of 0.00269389 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79319158369 3.79319158369 3.79319158369 Force two-norm initial, final = 50.216 50.216 Force max component initial, final = 29.8435 29.8435 Final line search alpha, max atom move = 2.49655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 68.54 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.17 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004075 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858 3.7994436 3.7994436 5478.9039 5391.0715 5380.9905 5664.6497 3.7994436 0 859 3.7994436 3.7994436 5478.9039 5391.0715 5380.9905 5664.6497 3.7994436 0 Loop time of 0.00276208 on 1 procs for 1 steps with 116 atoms 144.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79944356304 3.79944356304 3.79944356304 Force two-norm initial, final = 50.4428 50.4428 Force max component initial, final = 30.1015 30.1015 Final line search alpha, max atom move = 2.47516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001832 | 0.001832 | 0.001832 | 0.0 | 66.33 Neigh | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 11.11 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004504 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859 3.8366356 3.8366356 5389.7175 5247.9656 5355.1745 5566.0123 3.8366356 0 860 3.8366356 3.8366356 5389.7175 5247.9656 5355.1745 5566.0123 3.8366356 0 Loop time of 0.00265598 on 1 procs for 1 steps with 116 atoms 150.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83663559752 3.83663559752 3.83663559752 Force two-norm initial, final = 49.6219 49.6219 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03804e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018296 | 0.0018296 | 0.0018296 | 0.0 | 68.89 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 10.42 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0003948 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860 3.85397 3.85397 5305.6498 5121.0518 5334.9008 5460.9968 3.85397 0 861 3.85397 3.85397 5305.6498 5121.0518 5334.9008 5460.9968 3.85397 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85396995761 3.85396995761 3.85396995761 Force two-norm initial, final = 48.8501 48.8501 Force max component initial, final = 29.0193 29.0193 Final line search alpha, max atom move = 5.13492e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 68.50 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.94 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0003979 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861 3.8453302 3.8453302 5353.7319 5192.7538 5346.5562 5521.8856 3.8453302 0 862 3.8453302 3.8453302 5353.7319 5192.7538 5346.5562 5521.8856 3.8453302 0 Loop time of 0.00280118 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84533019427 3.84533019427 3.84533019427 Force two-norm initial, final = 49.2912 49.2912 Force max component initial, final = 29.3428 29.3428 Final line search alpha, max atom move = 5.0783e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 69.19 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.17 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.27 Other | | 0.0004098 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862 3.8114332 3.8114332 5452.5905 5351.1724 5368.415 5638.1841 3.8114332 0 863 3.8114332 3.8114332 5452.5905 5351.1724 5368.415 5638.1841 3.8114332 0 Loop time of 0.00376391 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 = 3.81143323418 3.81143323418 3.81143323418 Force two-norm initial, final = 50.2005 50.2005 Force max component initial, final = 29.9608 29.9608 Final line search alpha, max atom move = 2.48677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024855 | 0.0024855 | 0.0024855 | 0.0 | 66.04 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 11.77 Comm | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.27 Other | | 0.0006163 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863 3.7895188 3.7895188 5472.9688 5390.877 5383.0414 5644.988 3.7895188 0 864 3.7895188 3.7895188 5472.9688 5390.877 5383.0414 5644.988 3.7895188 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78951875723 3.78951875723 3.78951875723 Force two-norm initial, final = 50.386 50.386 Force max component initial, final = 29.997 29.997 Final line search alpha, max atom move = 2.48378e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 67.86 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 11.01 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.000421 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864 3.8054351 3.8054351 5411.6007 5340.1002 5347.2924 5547.4093 3.8054351 0 865 3.8054351 3.8054351 5411.6007 5340.1002 5347.2924 5547.4093 3.8054351 0 Loop time of 0.0045681 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 = 3.80543511415 3.80543511415 3.80543511415 Force two-norm initial, final = 49.8162 49.8162 Force max component initial, final = 29.4785 29.4785 Final line search alpha, max atom move = 2.52747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030544 | 0.0030544 | 0.0030544 | 0.0 | 66.86 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.01 Comm | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.31 Other | | 0.000797 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865 3.8252187 3.8252187 5341.6254 5293.448 5298.5004 5432.9277 3.8252187 0 866 3.8252187 3.8252187 5341.6254 5293.448 5298.5004 5432.9277 3.8252187 0 Loop time of 0.00435805 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 = 3.82521868776 3.82521868776 3.82521868776 Force two-norm initial, final = 49.1677 49.1677 Force max component initial, final = 28.8701 28.8701 Final line search alpha, max atom move = 5.16145e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029438 | 0.0029438 | 0.0029438 | 0.0 | 67.55 Neigh | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 10.13 Comm | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.42 Other | | 0.0007124 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866 3.8419849 3.8419849 5330.6251 5306.0405 5291.2941 5394.5407 3.8419849 0 867 3.8419849 3.8419849 5330.6251 5306.0405 5291.2941 5394.5407 3.8419849 0 Loop time of 0.00361395 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 = 3.84198491078 3.84198491078 3.84198491078 Force two-norm initial, final = 49.0647 49.0647 Force max component initial, final = 28.6661 28.6661 Final line search alpha, max atom move = 2.59909e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023394 | 0.0023394 | 0.0023394 | 0.0 | 64.73 Neigh | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 13.23 Comm | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.22 Other | | 0.0005908 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867 3.8429581 3.8429581 5361.5728 5351.3502 5314.8039 5418.5643 3.8429581 0 868 3.8429581 3.8429581 5361.5728 5351.3502 5314.8039 5418.5643 3.8429581 0 Loop time of 0.00277996 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84295807263 3.84295807263 3.84295807263 Force two-norm initial, final = 49.3493 49.3493 Force max component initial, final = 28.7938 28.7938 Final line search alpha, max atom move = 2.58757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 66.87 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.46 Comm | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004766 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868 3.8218825 3.8218825 5372.3829 5377.3841 5322.9639 5416.8006 3.8218825 0 869 3.8218825 3.8218825 5372.3829 5377.3841 5322.9639 5416.8006 3.8218825 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82188250518 3.82188250518 3.82188250518 Force two-norm initial, final = 49.4485 49.4485 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 68.32 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.66 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004115 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869 3.7863959 3.7863959 5358.233 5384.0195 5309.3018 5381.3777 3.7863959 0 870 3.7863959 3.7863959 5358.233 5384.0195 5309.3018 5381.3777 3.7863959 0 Loop time of 0.00395608 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 = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.318 49.318 Force max component initial, final = 28.6102 28.6102 Final line search alpha, max atom move = 2.60417e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026176 | 0.0026176 | 0.0026176 | 0.0 | 66.17 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 11.48 Comm | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.32 Other | | 0.0006578 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870 3.7469226 3.7469226 5332.1356 5383.4083 5279.982 5333.0165 3.7469226 0 871 3.7469226 3.7469226 5332.1356 5383.4083 5279.982 5333.0165 3.7469226 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74692260436 3.74692260436 3.74692260436 Force two-norm initial, final = 49.0784 49.0784 Force max component initial, final = 28.607 28.607 Final line search alpha, max atom move = 2.60446e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 68.17 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.83 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004122 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871 3.7178679 3.7178679 5318.1204 5386.9294 5255.841 5311.5908 3.7178679 0 872 3.7178679 3.7178679 5318.1204 5386.9294 5255.841 5311.5908 3.7178679 0 Loop time of 0.00264978 on 1 procs for 1 steps with 116 atoms 151.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71786792833 3.71786792833 3.71786792833 Force two-norm initial, final = 48.9504 48.9504 Force max component initial, final = 28.6257 28.6257 Final line search alpha, max atom move = 5.20552e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 68.54 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.60 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.22 Other | | 0.0003948 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872 3.7082024 3.7082024 5330.9332 5397.3683 5256.4839 5338.9473 3.7082024 0 873 3.7082024 3.7082024 5330.9332 5397.3683 5256.4839 5338.9473 3.7082024 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70820240187 3.70820240187 3.70820240187 Force two-norm initial, final = 49.0687 49.0687 Force max component initial, final = 28.6811 28.6811 Final line search alpha, max atom move = 2.59773e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 68.33 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.77 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004127 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873 3.7112127 3.7112127 5363.3861 5411.1008 5285.3314 5393.7261 3.7112127 0 874 3.7112127 3.7112127 5363.3861 5411.1008 5285.3314 5393.7261 3.7112127 0 Loop time of 0.00334597 on 1 procs for 1 steps with 116 atoms 119.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71121268924 3.71121268924 3.71121268924 Force two-norm initial, final = 49.3671 49.3671 Force max component initial, final = 28.7541 28.7541 Final line search alpha, max atom move = 2.59113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023544 | 0.0023544 | 0.0023544 | 0.0 | 70.36 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 8.58 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.45 Other | | 0.0005035 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874 3.7074706 3.7074706 5412.7507 5430.9236 5344.6802 5462.6484 3.7074706 0 875 3.7074706 3.7074706 5412.7507 5430.9236 5344.6802 5462.6484 3.7074706 0 Loop time of 0.00452614 on 1 procs for 1 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 = 3.70747056078 3.70747056078 3.70747056078 Force two-norm initial, final = 49.8209 49.8209 Force max component initial, final = 29.028 29.028 Final line search alpha, max atom move = 2.56668e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003067 | 0.003067 | 0.003067 | 0.0 | 67.76 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 9.70 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.0007544 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875 3.6892759 3.6892759 5439.843 5438.971 5395.1154 5485.4426 3.6892759 0 876 3.6892759 3.6892759 5439.843 5438.971 5395.1154 5485.4426 3.6892759 0 Loop time of 0.004565 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 = 3.68927590066 3.68927590066 3.68927590066 Force two-norm initial, final = 50.0693 50.0693 Force max component initial, final = 29.1492 29.1492 Final line search alpha, max atom move = 2.55602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030556 | 0.0030556 | 0.0030556 | 0.0 | 66.93 Neigh | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 10.05 Comm | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 6.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.34 Other | | 0.0007541 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876 3.6705522 3.6705522 5425.0177 5420.3641 5409.2905 5445.3984 3.6705522 0 877 3.6705522 3.6705522 5425.0177 5420.3641 5409.2905 5445.3984 3.6705522 0 Loop time of 0.00469804 on 1 procs for 1 steps with 116 atoms 170.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67055219249 3.67055219249 3.67055219249 Force two-norm initial, final = 49.9319 49.9319 Force max component initial, final = 28.9364 28.9364 Final line search alpha, max atom move = 2.57481e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031202 | 0.0031202 | 0.0031202 | 0.0 | 66.41 Neigh | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 9.65 Comm | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.39 Other | | 0.0008378 | | | 17.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877 3.671968 3.671968 5386.6107 5385.712 5388.2447 5385.8753 3.671968 0 878 3.671968 3.671968 5386.6107 5385.712 5388.2447 5385.8753 3.671968 0 Loop time of 0.00409794 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 = 3.67196800162 3.67196800162 3.67196800162 Force two-norm initial, final = 49.5782 49.5782 Force max component initial, final = 28.6327 28.6327 Final line search alpha, max atom move = 2.60213e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027056 | 0.0027056 | 0.0027056 | 0.0 | 66.02 Neigh | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 11.32 Comm | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.40 Other | | 0.0006828 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878 3.688871 3.688871 5383.3122 5375.1616 5392.4094 5382.3656 3.688871 0 879 3.688871 3.688871 5383.3122 5375.1616 5392.4094 5382.3656 3.688871 0 Loop time of 0.00453711 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 = 3.688871007 3.688871007 3.688871007 Force two-norm initial, final = 49.5479 49.5479 Force max component initial, final = 28.6548 28.6548 Final line search alpha, max atom move = 2.60012e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030072 | 0.0030072 | 0.0030072 | 0.0 | 66.28 Neigh | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 10.23 Comm | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 6.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007393 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879 3.7060758 3.7060758 5387.5231 5373.1043 5394.5 5394.9651 3.7060758 0 880 3.7060758 3.7060758 5387.5231 5373.1043 5394.5 5394.9651 3.7060758 0 Loop time of 0.00269699 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70607576386 3.70607576386 3.70607576386 Force two-norm initial, final = 49.5867 49.5867 Force max component initial, final = 28.6684 28.6684 Final line search alpha, max atom move = 2.59888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 68.00 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 10.47 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004187 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880 3.7157689 3.7157689 5390.3128 5368.1546 5396.7952 5405.9884 3.7157689 0 881 3.7157689 3.7157689 5390.3128 5368.1546 5396.7952 5405.9884 3.7157689 0 Loop time of 0.00445008 on 1 procs for 1 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 = 3.71576889946 3.71576889946 3.71576889946 Force two-norm initial, final = 49.6125 49.6125 Force max component initial, final = 28.727 28.727 Final line search alpha, max atom move = 2.59359e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030179 | 0.0030179 | 0.0030179 | 0.0 | 67.82 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 9.33 Comm | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.39 Other | | 0.0007627 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881 3.7248028 3.7248028 5403.1768 5383.8978 5399.0176 5426.615 3.7248028 0 882 3.7248028 3.7248028 5403.1768 5383.8978 5399.0176 5426.615 3.7248028 0 Loop time of 0.00437808 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 = 3.72480283923 3.72480283923 3.72480283923 Force two-norm initial, final = 49.7309 49.7309 Force max component initial, final = 28.8366 28.8366 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029078 | 0.0029078 | 0.0029078 | 0.0 | 66.42 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 10.98 Comm | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.25 Other | | 0.0007362 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882 3.7498728 3.7498728 5343.0587 5272.8203 5397.7233 5358.6325 3.7498728 0 883 3.7498728 3.7498728 5343.0587 5272.8203 5397.7233 5358.6325 3.7498728 0 Loop time of 0.002877 on 1 procs for 1 steps with 116 atoms 139.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74987276704 3.74987276704 3.74987276704 Force two-norm initial, final = 49.1797 49.1797 Force max component initial, final = 28.683 28.683 Final line search alpha, max atom move = 2.59756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002002 | 0.002002 | 0.002002 | 0.0 | 69.59 Neigh | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 9.93 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.36 Other | | 0.0004232 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883 3.7719625 3.7719625 5309.8786 5214.1265 5397.0296 5318.4797 3.7719625 0 884 3.7719625 3.7719625 5309.8786 5214.1265 5397.0296 5318.4797 3.7719625 0 Loop time of 0.00443196 on 1 procs for 1 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 = 3.77196247943 3.77196247943 3.77196247943 Force two-norm initial, final = 48.8769 48.8769 Force max component initial, final = 28.6793 28.6793 Final line search alpha, max atom move = 5.19578e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029466 | 0.0029466 | 0.0029466 | 0.0 | 66.49 Neigh | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 10.89 Comm | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007358 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884 3.7863959 3.7863959 5358.233 5293.7026 5399.6187 5381.3777 3.7863959 0 885 3.7863959 3.7863959 5358.233 5293.7026 5399.6187 5381.3777 3.7863959 0 Loop time of 0.00389886 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 = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.3189 49.3189 Force max component initial, final = 28.6931 28.6931 Final line search alpha, max atom move = 2.59664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 64.64 Neigh | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 11.97 Comm | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.34 Other | | 0.0006692 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885 3.7885722 3.7885722 5370.1909 5313.0874 5400.2305 5397.2547 3.7885722 0 886 3.7885722 3.7885722 5370.1909 5313.0874 5400.2305 5397.2547 3.7885722 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78857224909 3.78857224909 3.78857224909 Force two-norm initial, final = 49.4285 49.4285 Force max component initial, final = 28.6964 28.6964 Final line search alpha, max atom move = 2.59635e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 68.13 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.28 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004289 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886 3.7778841 3.7778841 5319.8189 5230.7559 5397.6372 5331.0636 3.7778841 0 887 3.7778841 3.7778841 5319.8189 5230.7559 5397.6372 5331.0636 3.7778841 0 Loop time of 0.00263095 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77788411636 3.77788411636 3.77788411636 Force two-norm initial, final = 48.9676 48.9676 Force max component initial, final = 28.6826 28.6826 Final line search alpha, max atom move = 5.1952e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 68.22 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.75 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.33 Other | | 0.0003901 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887 3.7577952 3.7577952 5320.8576 5233.5166 5397.0622 5331.9942 3.7577952 0 888 3.7577952 3.7577952 5320.8576 5233.5166 5397.0622 5331.9942 3.7577952 0 Loop time of 0.00264502 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75779524433 3.75779524433 3.75779524433 Force two-norm initial, final = 48.977 48.977 Force max component initial, final = 28.6795 28.6795 Final line search alpha, max atom move = 5.19575e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 66.59 Neigh | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 11.45 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.64 Other | | 0.0004203 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888 3.7326744 3.7326744 5392.9616 5363.361 5399.0683 5416.4555 3.7326744 0 889 3.7326744 3.7326744 5392.9616 5363.361 5399.0683 5416.4555 3.7326744 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73267439498 3.73267439498 3.73267439498 Force two-norm initial, final = 49.6371 49.6371 Force max component initial, final = 28.7826 28.7826 Final line search alpha, max atom move = 2.58857e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 68.01 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.69 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004189 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889 3.7160198 3.7160198 5391.1832 5367.3 5397.4378 5408.8119 3.7160198 0 890 3.7160198 3.7160198 5391.1832 5367.3 5397.4378 5408.8119 3.7160198 0 Loop time of 0.00369191 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 = 3.71601982051 3.71601982051 3.71601982051 Force two-norm initial, final = 49.6205 49.6205 Force max component initial, final = 28.742 28.742 Final line search alpha, max atom move = 2.59223e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 70.07 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 7.72 Comm | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.35 Other | | 0.0006077 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890 3.7105657 3.7105657 5388.7907 5371.8709 5395.3028 5399.1983 3.7105657 0 891 3.7105657 3.7105657 5388.7907 5371.8709 5395.3028 5399.1983 3.7105657 0 Loop time of 0.00323701 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 = 3.71056570106 3.71056570106 3.71056570106 Force two-norm initial, final = 49.5984 49.5984 Force max component initial, final = 28.6909 28.6909 Final line search alpha, max atom move = 2.59685e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021205 | 0.0021205 | 0.0021205 | 0.0 | 65.51 Neigh | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 12.57 Comm | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 6.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.43 Other | | 0.0004978 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891 3.6949672 3.6949672 5384.9145 5374.6846 5393.1374 5386.9214 3.6949672 0 892 3.6949672 3.6949672 5384.9145 5374.6846 5393.1374 5386.9214 3.6949672 0 Loop time of 0.00299692 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69496721902 3.69496721902 3.69496721902 Force two-norm initial, final = 49.5626 49.5626 Force max component initial, final = 28.6587 28.6587 Final line search alpha, max atom move = 2.59977e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 69.16 Neigh | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 9.82 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.37 Other | | 0.0004468 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 3.677032 3.677032 5384.9846 5381.2379 5391.2145 5382.5013 3.677032 0 893 3.677032 3.677032 5384.9846 5381.2379 5391.2145 5382.5013 3.677032 0 Loop time of 0.00448108 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 = 3.67703201697 3.67703201697 3.67703201697 Force two-norm initial, final = 49.5633 49.5633 Force max component initial, final = 28.6484 28.6484 Final line search alpha, max atom move = 2.60069e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029805 | 0.0029805 | 0.0029805 | 0.0 | 66.51 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 10.09 Comm | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.34 Other | | 0.0007656 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893 3.6681792 3.6681792 5412.9767 5409.3118 5405.0464 5424.5717 3.6681792 0 894 3.6681792 3.6681792 5412.9767 5409.3118 5405.0464 5424.5717 3.6681792 0 Loop time of 0.00455904 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 = 3.66817920985 3.66817920985 3.66817920985 Force two-norm initial, final = 49.8209 49.8209 Force max component initial, final = 28.8257 28.8257 Final line search alpha, max atom move = 2.5847e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030067 | 0.0030067 | 0.0030067 | 0.0 | 65.95 Neigh | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 9.84 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.89 Other | | 0.0008078 | | | 17.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894 3.6819509 3.6819509 5439.4837 5436.1336 5403.9974 5478.3201 3.6819509 0 895 3.6819509 3.6819509 5439.4837 5436.1336 5403.9974 5478.3201 3.6819509 0 Loop time of 0.00279498 on 1 procs for 1 steps with 116 atoms 143.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68195092497 3.68195092497 3.68195092497 Force two-norm initial, final = 50.0657 50.0657 Force max component initial, final = 29.1113 29.1113 Final line search alpha, max atom move = 2.55934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 66.41 Neigh | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 11.98 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.000432 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895 3.7026603 3.7026603 5426.6096 5436.129 5365.4218 5478.2781 3.7026603 0 896 3.7026603 3.7026603 5426.6096 5436.129 5365.4218 5478.2781 3.7026603 0 Loop time of 0.00274801 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70266032175 3.70266032175 3.70266032175 Force two-norm initial, final = 49.9482 49.9482 Force max component initial, final = 29.1111 29.1111 Final line search alpha, max atom move = 2.55936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 68.02 Neigh | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 11.14 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.45 Other | | 0.0004129 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896 3.7116576 3.7116576 5378.6514 5417.2858 5301.6924 5416.976 3.7116576 0 897 3.7116576 3.7116576 5378.6514 5417.2858 5301.6924 5416.976 3.7116576 0 Loop time of 0.00331092 on 1 procs for 1 steps with 116 atoms 120.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71165759544 3.71165759544 3.71165759544 Force two-norm initial, final = 49.5075 49.5075 Force max component initial, final = 28.787 28.787 Final line search alpha, max atom move = 2.58818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024357 | 0.0024357 | 0.0024357 | 0.0 | 73.57 Neigh | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 8.80 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 4.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.37 Other | | 0.0004177 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897 3.7086653 3.7086653 5339.7221 5401.4884 5262.8205 5354.8576 3.7086653 0 898 3.7086653 3.7086653 5339.7221 5401.4884 5262.8205 5354.8576 3.7086653 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70866527239 3.70866527239 3.70866527239 Force two-norm initial, final = 49.1495 49.1495 Force max component initial, final = 28.703 28.703 Final line search alpha, max atom move = 2.59575e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001833 | 0.001833 | 0.001833 | 0.0 | 66.95 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 10.70 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004451 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898 3.712458 3.712458 5319.5161 5389.7186 5253.0955 5315.7343 3.712458 0 899 3.712458 3.712458 5319.5161 5389.7186 5253.0955 5315.7343 3.712458 0 Loop time of 0.00435781 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 = 3.71245796032 3.71245796032 3.71245796032 Force two-norm initial, final = 48.9634 48.9634 Force max component initial, final = 28.6405 28.6405 Final line search alpha, max atom move = 5.20283e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 67.12 Neigh | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 10.25 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.27 Other | | 0.0007281 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899 3.7353456 3.7353456 5324.585 5383.816 5269.5193 5320.4198 3.7353456 0 900 3.7353456 3.7353456 5324.585 5383.816 5269.5193 5320.4198 3.7353456 0 Loop time of 0.00457597 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 = 3.73534557711 3.73534557711 3.73534557711 Force two-norm initial, final = 49.0093 49.0093 Force max component initial, final = 28.6091 28.6091 Final line search alpha, max atom move = 2.60427e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030801 | 0.0030801 | 0.0030801 | 0.0 | 67.31 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 9.88 Comm | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.0007751 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900 3.7730347 3.7730347 5349.204 5383.4046 5300.3073 5363.9 3.7730347 0 901 3.7730347 3.7730347 5349.204 5383.4046 5300.3073 5363.9 3.7730347 0 Loop time of 0.00452399 on 1 procs for 1 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 = 3.77303466845 3.77303466845 3.77303466845 Force two-norm initial, final = 49.235 49.235 Force max component initial, final = 28.6069 28.6069 Final line search alpha, max atom move = 2.60447e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030441 | 0.0030441 | 0.0030441 | 0.0 | 67.29 Neigh | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 10.35 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007474 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 902 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 Loop time of 0.00465083 on 1 procs for 1 steps with 116 atoms 172.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4296 49.4296 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00314 | 0.00314 | 0.00314 | 0.0 | 67.51 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 9.85 Comm | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.37 Other | | 0.000783 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 903 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 Loop time of 0.00459599 on 1 procs for 1 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 = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2273 49.2273 Force max component initial, final = 28.6171 28.6171 Final line search alpha, max atom move = 2.60354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030909 | 0.0030909 | 0.0030909 | 0.0 | 67.25 Neigh | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 9.81 Comm | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.000777 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903 3.8429581 3.8429581 5361.5728 5370.9446 5295.2094 5418.5643 3.8429581 0 904 3.8429581 3.8429581 5361.5728 5370.9446 5295.2094 5418.5643 3.8429581 0 Loop time of 0.00455904 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 = 3.84295807263 3.84295807263 3.84295807263 Force two-norm initial, final = 49.35 49.35 Force max component initial, final = 28.7938 28.7938 Final line search alpha, max atom move = 2.58757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 66.92 Neigh | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 10.41 Comm | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.49 Other | | 0.0007589 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904 3.8480731 3.8480731 5347.8489 5337.9547 5289.7745 5415.8177 3.8480731 0 905 3.8480731 3.8480731 5347.8489 5337.9547 5289.7745 5415.8177 3.8480731 0 Loop time of 0.00453401 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 = 3.84807305356 3.84807305356 3.84807305356 Force two-norm initial, final = 49.2238 49.2238 Force max component initial, final = 28.7792 28.7792 Final line search alpha, max atom move = 2.58888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 66.28 Neigh | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 10.52 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.000793 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905 3.8388298 3.8388298 5326.8654 5293.5895 5273.8421 5413.1647 3.8388298 0 906 3.8388298 3.8388298 5326.8654 5293.5895 5273.8421 5413.1647 3.8388298 0 Loop time of 0.00442886 on 1 procs for 1 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 = 3.8388298238 3.8388298238 3.8388298238 Force two-norm initial, final = 49.0316 49.0316 Force max component initial, final = 28.7651 28.7651 Final line search alpha, max atom move = 5.18029e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 67.27 Neigh | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 10.42 Comm | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.41 Other | | 0.0007253 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906 3.8281287 3.8281287 5355.1151 5293.4888 5291.639 5480.2174 3.8281287 0 907 3.8281287 3.8281287 5355.1151 5293.4888 5291.639 5480.2174 3.8281287 0 Loop time of 0.00321198 on 1 procs for 1 steps with 116 atoms 124.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8281287314 3.8281287314 3.8281287314 Force two-norm initial, final = 49.2951 49.2951 Force max component initial, final = 29.1214 29.1214 Final line search alpha, max atom move = 5.11691e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020871 | 0.0020871 | 0.0020871 | 0.0 | 64.98 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 13.58 Comm | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.27 Other | | 0.0004876 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907 3.816506 3.816506 5433.9896 5349.7625 5345.0749 5607.1314 3.816506 0 908 3.816506 3.816506 5433.9896 5349.7625 5345.0749 5607.1314 3.816506 0 Loop time of 0.00278497 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81650597324 3.81650597324 3.81650597324 Force two-norm initial, final = 50.0273 50.0273 Force max component initial, final = 29.7958 29.7958 Final line search alpha, max atom move = 2.50055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 68.82 Neigh | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 10.53 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.0004184 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908 3.8116353 3.8116353 5489.2112 5398.0491 5374.6214 5694.963 3.8116353 0 909 3.8116353 3.8116353 5489.2112 5398.0491 5374.6214 5694.963 3.8116353 0 Loop time of 0.00271797 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81163529978 3.81163529978 3.81163529978 Force two-norm initial, final = 50.5411 50.5411 Force max component initial, final = 30.2625 30.2625 Final line search alpha, max atom move = 2.46198e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 68.32 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.55 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.52 Other | | 0.0004063 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909 3.8398544 3.8398544 5405.6787 5265.1469 5346.5186 5605.3705 3.8398544 0 910 3.8398544 3.8398544 5405.6787 5265.1469 5346.5186 5605.3705 3.8398544 0 Loop time of 0.00264597 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83985442608 3.83985442608 3.83985442608 Force two-norm initial, final = 49.772 49.772 Force max component initial, final = 29.7865 29.7865 Final line search alpha, max atom move = 5.00266e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 68.40 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.50 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.23 Other | | 0.0003948 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910 3.8587906 3.8587906 5307.1728 5115.3562 5320.9625 5485.1996 3.8587906 0 911 3.8587906 3.8587906 5307.1728 5115.3562 5320.9625 5485.1996 3.8587906 0 Loop time of 0.00319099 on 1 procs for 1 steps with 116 atoms 125.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85879057527 3.85879057527 3.85879057527 Force two-norm initial, final = 48.8669 48.8669 Force max component initial, final = 29.1479 29.1479 Final line search alpha, max atom move = 5.11226e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023389 | 0.0023389 | 0.0023389 | 0.0 | 73.30 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 8.97 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 4.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.21 Other | | 0.0004039 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911 3.8493342 3.8493342 5361.292 5196.9689 5335.0762 5551.831 3.8493342 0 912 3.8493342 3.8493342 5361.292 5196.9689 5335.0762 5551.831 3.8493342 0 Loop time of 0.00429392 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 = 3.84933416146 3.84933416146 3.84933416146 Force two-norm initial, final = 49.3637 49.3637 Force max component initial, final = 29.5019 29.5019 Final line search alpha, max atom move = 5.05091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028844 | 0.0028844 | 0.0028844 | 0.0 | 67.17 Neigh | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 9.62 Comm | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.29 Other | | 0.0007563 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912 3.8181959 3.8181959 5476.9113 5375.4266 5370.1202 5685.1872 3.8181959 0 913 3.8181959 3.8181959 5476.9113 5375.4266 5370.1202 5685.1872 3.8181959 0 Loop time of 0.002877 on 1 procs for 1 steps with 116 atoms 139.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81819587056 3.81819587056 3.81819587056 Force two-norm initial, final = 50.4283 50.4283 Force max component initial, final = 30.2106 30.2106 Final line search alpha, max atom move = 2.46621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00194 | 0.00194 | 0.00194 | 0.0 | 67.43 Neigh | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 11.94 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.28 Other | | 0.0004241 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913 3.8114332 3.8114332 5452.5905 5361.0772 5358.5102 5638.1841 3.8114332 0 914 3.8114332 3.8114332 5452.5905 5361.0772 5358.5102 5638.1841 3.8114332 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81143323418 3.81143323418 3.81143323418 Force two-norm initial, final = 50.2005 50.2005 Force max component initial, final = 29.9608 29.9608 Final line search alpha, max atom move = 2.48677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 67.18 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.16 Comm | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004318 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914 3.8248405 3.8248405 5377.0952 5306.7617 5306.4474 5518.0766 3.8248405 0 915 3.8248405 3.8248405 5377.0952 5306.7617 5306.4474 5518.0766 3.8248405 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82484048849 3.82484048849 3.82484048849 Force two-norm initial, final = 49.4992 49.4992 Force max component initial, final = 29.3226 29.3226 Final line search alpha, max atom move = 5.0818e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 69.01 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.35 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0003974 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915 3.8349041 3.8349041 5329.5557 5286.8371 5275.2295 5426.6005 3.8349041 0 916 3.8349041 3.8349041 5329.5557 5286.8371 5275.2295 5426.6005 3.8349041 0 Loop time of 0.00265694 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83490410301 3.83490410301 3.83490410301 Force two-norm initial, final = 49.0571 49.0571 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 5.16747e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 67.67 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.70 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004036 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916 3.8459189 3.8459189 5339.0837 5322.2044 5283.5297 5411.517 3.8459189 0 917 3.8459189 3.8459189 5339.0837 5322.2044 5283.5297 5411.517 3.8459189 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8459188654 3.8459188654 3.8459188654 Force two-norm initial, final = 49.1432 49.1432 Force max component initial, final = 28.7563 28.7563 Final line search alpha, max atom move = 2.59094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 68.41 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.48 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004098 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917 3.8470686 3.8470686 5359.7696 5362.7096 5295.8361 5420.7632 3.8470686 0 918 3.8470686 3.8470686 5359.7696 5362.7096 5295.8361 5420.7632 3.8470686 0 Loop time of 0.0027771 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8470686474 3.8470686474 3.8470686474 Force two-norm initial, final = 49.3334 49.3334 Force max component initial, final = 28.8055 28.8055 Final line search alpha, max atom move = 2.58652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 65.84 Neigh | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 11.16 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004838 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918 3.8275922 3.8275922 5355.522 5379.8522 5286.4448 5400.2688 3.8275922 0 919 3.8275922 3.8275922 5355.522 5379.8522 5286.4448 5400.2688 3.8275922 0 Loop time of 0.00276279 on 1 procs for 1 steps with 116 atoms 144.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82759219263 3.82759219263 3.82759219263 Force two-norm initial, final = 49.2942 49.2942 Force max component initial, final = 28.6966 28.6966 Final line search alpha, max atom move = 2.59633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 68.90 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.31 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004091 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919 3.7917164 3.7917164 5328.9713 5379.6433 5258.5196 5348.7511 3.7917164 0 920 3.7917164 3.7917164 5328.9713 5379.6433 5258.5196 5348.7511 3.7917164 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79171639329 3.79171639329 3.79171639329 Force two-norm initial, final = 49.05 49.05 Force max component initial, final = 28.587 28.587 Final line search alpha, max atom move = 2.60629e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001889 | 0.001889 | 0.001889 | 0.0 | 68.62 Neigh | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 10.67 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004108 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920 3.7501657 3.7501657 5306.1612 5376.292 5239.2337 5302.9578 3.7501657 0 921 3.7501657 3.7501657 5306.1612 5376.292 5239.2337 5302.9578 3.7501657 0 Loop time of 0.0028379 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8406 48.8406 Force max component initial, final = 28.5692 28.5692 Final line search alpha, max atom move = 5.21582e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 67.72 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 9.73 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.36 Other | | 0.0004687 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921 3.7167384 3.7167384 5305.5914 5380.6058 5242.0641 5294.1044 3.7167384 0 922 3.7167384 3.7167384 5305.5914 5380.6058 5242.0641 5294.1044 3.7167384 0 Loop time of 0.00266385 on 1 procs for 1 steps with 116 atoms 150.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71673841951 3.71673841951 3.71673841951 Force two-norm initial, final = 48.8355 48.8355 Force max component initial, final = 28.5921 28.5921 Final line search alpha, max atom move = 5.21164e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 68.30 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.66 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0003955 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922 3.7019111 3.7019111 5337.6596 5396.9177 5275.0652 5340.9959 3.7019111 0 923 3.7019111 3.7019111 5337.6596 5396.9177 5275.0652 5340.9959 3.7019111 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70191105092 3.70191105092 3.70191105092 Force two-norm initial, final = 49.1298 49.1298 Force max component initial, final = 28.6788 28.6788 Final line search alpha, max atom move = 2.59794e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 66.68 Neigh | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 11.95 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004261 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923 3.6996347 3.6996347 5398.5535 5423.6564 5340.3953 5431.6087 3.6996347 0 924 3.6996347 3.6996347 5398.5535 5423.6564 5340.3953 5431.6087 3.6996347 0 Loop time of 0.0028019 on 1 procs for 1 steps with 116 atoms 142.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.699634679 3.699634679 3.699634679 Force two-norm initial, final = 49.6896 49.6896 Force max component initial, final = 28.8631 28.8631 Final line search alpha, max atom move = 2.58135e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 67.35 Neigh | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 10.52 Comm | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.52 Other | | 0.0004346 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924 3.6927181 3.6927181 5448.4362 5446.4678 5395.3306 5503.5101 3.6927181 0 925 3.6927181 3.6927181 5448.4362 5446.4678 5395.3306 5503.5101 3.6927181 0 Loop time of 0.00279999 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69271805379 3.69271805379 3.69271805379 Force two-norm initial, final = 50.149 50.149 Force max component initial, final = 29.2452 29.2452 Final line search alpha, max atom move = 2.54763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 67.37 Neigh | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 10.46 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.41 Other | | 0.0004585 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925 3.6754276 3.6754276 5457.0657 5447.5727 5415.1555 5508.469 3.6754276 0 926 3.6754276 3.6754276 5457.0657 5447.5727 5415.1555 5508.469 3.6754276 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67542763341 3.67542763341 3.67542763341 Force two-norm initial, final = 50.228 50.228 Force max component initial, final = 29.2715 29.2715 Final line search alpha, max atom move = 2.54533e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 67.73 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.25 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004349 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926 3.6615004 3.6615004 5415.1936 5415.9816 5392.9011 5436.6982 3.6615004 0 927 3.6615004 3.6615004 5415.1936 5415.9816 5392.9011 5436.6982 3.6615004 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66150035864 3.66150035864 3.66150035864 Force two-norm initial, final = 49.8415 49.8415 Force max component initial, final = 28.8901 28.8901 Final line search alpha, max atom move = 2.57894e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 67.61 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.43 Comm | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 6.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004108 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927 3.6649945 3.6649945 5391.0492 5389.1069 5394.2919 5389.7488 3.6649945 0 928 3.6649945 3.6649945 5391.0492 5389.1069 5394.2919 5389.7488 3.6649945 0 Loop time of 0.004251 on 1 procs for 1 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 = 3.66499447642 3.66499447642 3.66499447642 Force two-norm initial, final = 49.6191 49.6191 Force max component initial, final = 28.6648 28.6648 Final line search alpha, max atom move = 2.59921e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002924 | 0.002924 | 0.002924 | 0.0 | 68.78 Neigh | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 8.19 Comm | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.43 Other | | 0.0007291 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928 3.6775674 3.6775674 5381.7003 5374.6659 5394.8916 5375.5434 3.6775674 0 929 3.6775674 3.6775674 5381.7003 5374.6659 5394.8916 5375.5434 3.6775674 0 Loop time of 0.00269008 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67756741521 3.67756741521 3.67756741521 Force two-norm initial, final = 49.5331 49.5331 Force max component initial, final = 28.668 28.668 Final line search alpha, max atom move = 2.59892e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 68.42 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 10.49 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004158 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929 3.6914131 3.6914131 5384.3708 5372.4608 5396.1106 5384.5411 3.6914131 0 930 3.6914131 3.6914131 5384.3708 5372.4608 5396.1106 5384.5411 3.6914131 0 Loop time of 0.00300789 on 1 procs for 1 steps with 116 atoms 133.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69141310319 3.69141310319 3.69141310319 Force two-norm initial, final = 49.5577 49.5577 Force max component initial, final = 28.6745 28.6745 Final line search alpha, max atom move = 2.59833e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002131 | 0.002131 | 0.002131 | 0.0 | 70.85 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 9.45 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 1.06 Other | | 0.0004094 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930 3.6987853 3.6987853 5385.0277 5367.895 5397.1874 5390.0007 3.6987853 0 931 3.6987853 3.6987853 5385.0277 5367.895 5397.1874 5390.0007 3.6987853 0 Loop time of 0.00394917 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 = 3.69878527961 3.69878527961 3.69878527961 Force two-norm initial, final = 49.5638 49.5638 Force max component initial, final = 28.6802 28.6802 Final line search alpha, max atom move = 2.59781e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027733 | 0.0027733 | 0.0027733 | 0.0 | 70.22 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 7.22 Comm | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.36 Other | | 0.0006649 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931 3.7091616 3.7091616 5395.8969 5381.2923 5399.2045 5407.194 3.7091616 0 932 3.7091616 3.7091616 5395.8969 5381.2923 5399.2045 5407.194 3.7091616 0 Loop time of 0.00456715 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 = 3.70916164521 3.70916164521 3.70916164521 Force two-norm initial, final = 49.6638 49.6638 Force max component initial, final = 28.7334 28.7334 Final line search alpha, max atom move = 2.59301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030947 | 0.0030947 | 0.0030947 | 0.0 | 67.76 Neigh | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 9.72 Comm | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.42 Other | | 0.0007672 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932 3.7318123 3.7318123 5329.9721 5259.2805 5399.2569 5331.3789 3.7318123 0 933 3.7318123 3.7318123 5329.9721 5259.2805 5399.2569 5331.3789 3.7318123 0 Loop time of 0.00277591 on 1 procs for 1 steps with 116 atoms 144.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73181231222 3.73181231222 3.73181231222 Force two-norm initial, final = 49.0598 49.0598 Force max component initial, final = 28.6912 28.6912 Final line search alpha, max atom move = 2.59682e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 66.46 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.34 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.0004673 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933 3.7501657 3.7501657 5306.1612 5215.2245 5400.3012 5302.9578 3.7501657 0 934 3.7501657 3.7501657 5306.1612 5215.2245 5400.3012 5302.9578 3.7501657 0 Loop time of 0.0026741 on 1 procs for 1 steps with 116 atoms 149.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8428 48.8428 Force max component initial, final = 28.6967 28.6967 Final line search alpha, max atom move = 5.19263e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 66.69 Neigh | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 12.29 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0003958 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934 3.7629866 3.7629866 5358.7916 5301.0094 5403.2281 5372.1372 3.7629866 0 935 3.7629866 3.7629866 5358.7916 5301.0094 5403.2281 5372.1372 3.7629866 0 Loop time of 0.00420403 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 = 3.76298657886 3.76298657886 3.76298657886 Force two-norm initial, final = 49.3237 49.3237 Force max component initial, final = 28.7123 28.7123 Final line search alpha, max atom move = 2.59491e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002914 | 0.002914 | 0.002914 | 0.0 | 69.31 Neigh | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 8.29 Comm | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.35 Other | | 0.0006976 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935 3.7649978 3.7649978 5370.7805 5320.2596 5403.8185 5388.2634 3.7649978 0 936 3.7649978 3.7649978 5370.7805 5320.2596 5403.8185 5388.2634 3.7649978 0 Loop time of 0.00462198 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 = 3.7649977656 3.7649977656 3.7649977656 Force two-norm initial, final = 49.4336 49.4336 Force max component initial, final = 28.7154 28.7154 Final line search alpha, max atom move = 2.59463e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030627 | 0.0030627 | 0.0030627 | 0.0 | 66.26 Neigh | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 10.06 Comm | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.31 Other | | 0.0008194 | | | 17.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936 3.7553244 3.7553244 5319.3071 5236.8052 5401.2077 5319.9085 3.7553244 0 937 3.7553244 3.7553244 5319.3071 5236.8052 5401.2077 5319.9085 3.7553244 0 Loop time of 0.00417399 on 1 procs for 1 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 = 3.75532440627 3.75532440627 3.75532440627 Force two-norm initial, final = 48.9627 48.9627 Force max component initial, final = 28.7016 28.7016 Final line search alpha, max atom move = 5.19176e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028284 | 0.0028284 | 0.0028284 | 0.0 | 67.76 Neigh | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 9.87 Comm | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.35 Other | | 0.0006857 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937 3.7382512 3.7382512 5310.5613 5224.4263 5399.293 5307.9646 3.7382512 0 938 3.7382512 3.7382512 5310.5613 5224.4263 5399.293 5307.9646 3.7382512 0 Loop time of 0.00434184 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 = 3.73825123421 3.73825123421 3.73825123421 Force two-norm initial, final = 48.8828 48.8828 Force max component initial, final = 28.6914 28.6914 Final line search alpha, max atom move = 5.1936e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028927 | 0.0028927 | 0.0028927 | 0.0 | 66.62 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 10.37 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.000741 | | | 17.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938 3.7167852 3.7167852 5382.9046 5355.7323 5399.521 5393.4606 3.7167852 0 939 3.7167852 3.7167852 5382.9046 5355.7323 5399.521 5393.4606 3.7167852 0 Loop time of 0.00450397 on 1 procs for 1 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 = 3.71678520508 3.71678520508 3.71678520508 Force two-norm initial, final = 49.5444 49.5444 Force max component initial, final = 28.6926 28.6926 Final line search alpha, max atom move = 2.59669e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030003 | 0.0030003 | 0.0030003 | 0.0 | 66.61 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 10.01 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007865 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939 3.699263 3.699263 5389.835 5374.9726 5397.7153 5396.817 3.699263 0 940 3.699263 3.699263 5389.835 5374.9726 5397.7153 5396.817 3.699263 0 Loop time of 0.00451183 on 1 procs for 1 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 = 3.69926304284 3.69926304284 3.69926304284 Force two-norm initial, final = 49.608 49.608 Force max component initial, final = 28.683 28.683 Final line search alpha, max atom move = 2.59756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 67.46 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 9.95 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.0007536 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940 3.6949672 3.6949672 5384.9145 5371.3269 5396.4951 5386.9214 3.6949672 0 941 3.6949672 3.6949672 5384.9145 5371.3269 5396.4951 5386.9214 3.6949672 0 Loop time of 0.00326204 on 1 procs for 1 steps with 116 atoms 122.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69496721902 3.69496721902 3.69496721902 Force two-norm initial, final = 49.5627 49.5627 Force max component initial, final = 28.6765 28.6765 Final line search alpha, max atom move = 2.59815e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 69.19 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 8.61 Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.33 Other | | 0.0005217 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941 3.6824616 3.6824616 5382.4664 5373.7913 5395.2921 5378.3157 3.6824616 0 942 3.6824616 3.6824616 5382.4664 5373.7913 5395.2921 5378.3157 3.6824616 0 Loop time of 0.00428891 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 = 3.68246164156 3.68246164156 3.68246164156 Force two-norm initial, final = 49.5401 49.5401 Force max component initial, final = 28.6701 28.6701 Final line search alpha, max atom move = 2.59873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028777 | 0.0028777 | 0.0028777 | 0.0 | 67.10 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 10.42 Comm | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.0007133 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942 3.6685037 3.6685037 5386.0251 5382.5182 5394.3865 5381.1708 3.6685037 0 943 3.6685037 3.6685037 5386.0251 5382.5182 5394.3865 5381.1708 3.6685037 0 Loop time of 0.0027132 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66850374412 3.66850374412 3.66850374412 Force two-norm initial, final = 49.5728 49.5728 Force max component initial, final = 28.6653 28.6653 Final line search alpha, max atom move = 2.59916e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 68.37 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.40 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004153 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943 3.6612879 3.6612879 5406.3434 5406.3803 5394.4217 5418.2283 3.6612879 0 944 3.6612879 3.6612879 5406.3434 5406.3803 5394.4217 5418.2283 3.6612879 0 Loop time of 0.00270295 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6612878888 3.6612878888 3.6612878888 Force two-norm initial, final = 49.7599 49.7599 Force max component initial, final = 28.792 28.792 Final line search alpha, max atom move = 2.58773e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 67.48 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.55 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004282 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944 3.6693404 3.6693404 5448.8968 5441.1935 5412.5179 5492.9789 3.6693404 0 945 3.6693404 3.6693404 5448.8968 5441.1935 5412.5179 5492.9789 3.6693404 0 Loop time of 0.00269604 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66934039626 3.66934039626 3.66934039626 Force two-norm initial, final = 50.1525 50.1525 Force max component initial, final = 29.1892 29.1892 Final line search alpha, max atom move = 2.55251e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 67.88 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.43 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.000422 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945 3.6877007 3.6877007 5456.4038 5449.7754 5406.1974 5513.2385 3.6877007 0 946 3.6877007 3.6877007 5456.4038 5449.7754 5406.1974 5513.2385 3.6877007 0 Loop time of 0.0036521 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 = 3.68770070276 3.68770070276 3.68770070276 Force two-norm initial, final = 50.2223 50.2223 Force max component initial, final = 29.2969 29.2969 Final line search alpha, max atom move = 2.54313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 69.71 Neigh | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 8.31 Comm | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.29 Other | | 0.0005958 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946 3.6986272 3.6986272 5418.5193 5432.5919 5362.1897 5460.7764 3.6986272 0 947 3.6986272 3.6986272 5418.5193 5432.5919 5362.1897 5460.7764 3.6986272 0 Loop time of 0.00453401 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 = 3.69862718717 3.69862718717 3.69862718717 Force two-norm initial, final = 49.8734 49.8734 Force max component initial, final = 29.0181 29.0181 Final line search alpha, max atom move = 2.56756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 66.57 Neigh | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 10.94 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.0007501 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947 3.7005313 3.7005313 5356.0176 5405.2297 5293.8531 5368.9701 3.7005313 0 948 3.7005313 3.7005313 5356.0176 5405.2297 5293.8531 5368.9701 3.7005313 0 Loop time of 0.00433707 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 = 3.70053134086 3.70053134086 3.70053134086 Force two-norm initial, final = 49.2985 49.2985 Force max component initial, final = 28.7229 28.7229 Final line search alpha, max atom move = 2.59395e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028677 | 0.0028677 | 0.0028677 | 0.0 | 66.12 Neigh | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 10.73 Comm | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.31 Other | | 0.0007482 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948 3.7096808 3.7096808 5312.2639 5384.5255 5249.0639 5303.2024 3.7096808 0 949 3.7096808 3.7096808 5312.2639 5384.5255 5249.0639 5303.2024 3.7096808 0 Loop time of 0.00263 on 1 procs for 1 steps with 116 atoms 152.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70968083293 3.70968083293 3.70968083293 Force two-norm initial, final = 48.8967 48.8967 Force max component initial, final = 28.6129 28.6129 Final line search alpha, max atom move = 5.20785e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 67.69 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 10.63 Comm | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.46 Other | | 0.0003915 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949 3.7373751 3.7373751 5303.0881 5376.7454 5237.4141 5295.1047 3.7373751 0 950 3.7373751 3.7373751 5303.0881 5376.7454 5237.4141 5295.1047 3.7373751 0 Loop time of 0.00264001 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73737507391 3.73737507391 3.73737507391 Force two-norm initial, final = 48.8124 48.8124 Force max component initial, final = 28.5716 28.5716 Final line search alpha, max atom move = 5.21538e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 68.59 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.53 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.45 Other | | 0.0003886 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950 3.7778841 3.7778841 5319.8189 5378.1896 5250.2034 5331.0636 3.7778841 0 951 3.7778841 3.7778841 5319.8189 5378.1896 5250.2034 5331.0636 3.7778841 0 Loop time of 0.00374413 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 = 3.77788411636 3.77788411636 3.77788411636 Force two-norm initial, final = 48.9659 48.9659 Force max component initial, final = 28.5792 28.5792 Final line search alpha, max atom move = 2.60699e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 70.08 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 7.53 Comm | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.38 Other | | 0.0006037 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 952 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 Loop time of 0.00428391 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 = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2273 49.2273 Force max component initial, final = 28.6171 28.6171 Final line search alpha, max atom move = 2.60354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027926 | 0.0027926 | 0.0027926 | 0.0 | 65.19 Neigh | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 11.11 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.29 Other | | 0.0007553 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 953 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 Loop time of 0.00272322 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0085 49.0085 Force max component initial, final = 28.5779 28.5779 Final line search alpha, max atom move = 2.60712e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 67.54 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.54 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004191 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953 3.8413982 3.8413982 5337.709 5372.9067 5247.2618 5392.9586 3.8413982 0 954 3.8413982 3.8413982 5337.709 5372.9067 5247.2618 5392.9586 3.8413982 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84139815388 3.84139815388 3.84139815388 Force two-norm initial, final = 49.1317 49.1317 Force max component initial, final = 28.6577 28.6577 Final line search alpha, max atom move = 2.59985e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 68.36 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.30 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.15 Other | | 0.000416 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954 3.8459189 3.8459189 5339.0837 5350.4939 5255.2401 5411.517 3.8459189 0 955 3.8459189 3.8459189 5339.0837 5350.4939 5255.2401 5411.517 3.8459189 0 Loop time of 0.00321889 on 1 procs for 1 steps with 116 atoms 124.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8459188654 3.8459188654 3.8459188654 Force two-norm initial, final = 49.1443 49.1443 Force max component initial, final = 28.7563 28.7563 Final line search alpha, max atom move = 2.59094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022528 | 0.0022528 | 0.0022528 | 0.0 | 69.99 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 8.76 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.47 Other | | 0.0004971 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955 3.8418033 3.8418033 5325.0831 5308.5659 5247.1907 5419.4925 3.8418033 0 956 3.8418033 3.8418033 5325.0831 5308.5659 5247.1907 5419.4925 3.8418033 0 Loop time of 0.00302696 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84180327119 3.84180327119 3.84180327119 Force two-norm initial, final = 49.0163 49.0163 Force max component initial, final = 28.7987 28.7987 Final line search alpha, max atom move = 5.17425e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019503 | 0.0019503 | 0.0019503 | 0.0 | 64.43 Neigh | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 13.78 Comm | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.37 Other | | 0.0004704 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956 3.8402634 3.8402634 5331.1535 5283.112 5249.9606 5460.3879 3.8402634 0 957 3.8402634 3.8402634 5331.1535 5283.112 5249.9606 5460.3879 3.8402634 0 Loop time of 0.00262594 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84026339544 3.84026339544 3.84026339544 Force two-norm initial, final = 49.0752 49.0752 Force max component initial, final = 29.016 29.016 Final line search alpha, max atom move = 5.13549e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 67.72 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 11.05 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.49 Other | | 0.0003955 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957 3.8366356 3.8366356 5389.7175 5313.8619 5289.2782 5566.0123 3.8366356 0 958 3.8366356 3.8366356 5389.7175 5313.8619 5289.2782 5566.0123 3.8366356 0 Loop time of 0.00265908 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83663559752 3.83663559752 3.83663559752 Force two-norm initial, final = 49.6204 49.6204 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03804e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 68.13 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.72 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004048 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958 3.8264365 3.8264365 5466.9455 5379.9018 5337.6689 5683.2659 3.8264365 0 959 3.8264365 3.8264365 5466.9455 5379.9018 5337.6689 5683.2659 3.8264365 0 Loop time of 0.00275588 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82643653897 3.82643653897 3.82643653897 Force two-norm initial, final = 50.3382 50.3382 Force max component initial, final = 30.2004 30.2004 Final line search alpha, max atom move = 2.46705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001869 | 0.001869 | 0.001869 | 0.0 | 67.82 Neigh | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 11.47 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004096 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959 3.840939 3.840939 5411.0259 5282.6837 5322.258 5628.136 3.840939 0 960 3.840939 3.840939 5411.0259 5282.6837 5322.258 5628.136 3.840939 0 Loop time of 0.00381804 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 = 3.84093899364 3.84093899364 3.84093899364 Force two-norm initial, final = 49.8236 49.8236 Force max component initial, final = 29.9074 29.9074 Final line search alpha, max atom move = 4.98243e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026653 | 0.0026653 | 0.0026653 | 0.0 | 69.81 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 7.39 Comm | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.34 Other | | 0.0006363 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960 3.86027 3.86027 5306.8281 5124.4029 5291.0942 5504.9871 3.86027 0 961 3.86027 3.86027 5306.8281 5124.4029 5291.0942 5504.9871 3.86027 0 Loop time of 0.00442004 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 = 3.8602700433 3.8602700433 3.8602700433 Force two-norm initial, final = 48.865 48.865 Force max component initial, final = 29.253 29.253 Final line search alpha, max atom move = 5.09389e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002955 | 0.002955 | 0.002955 | 0.0 | 66.85 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 10.25 Comm | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.33 Other | | 0.0007341 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961 3.8499443 3.8499443 5361.5652 5208.3632 5306.2757 5570.0567 3.8499443 0 962 3.8499443 3.8499443 5361.5652 5208.3632 5306.2757 5570.0567 3.8499443 0 Loop time of 0.00442386 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 = 3.84994434648 3.84994434648 3.84994434648 Force two-norm initial, final = 49.3679 49.3679 Force max component initial, final = 29.5988 29.5988 Final line search alpha, max atom move = 5.03438e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029485 | 0.0029485 | 0.0029485 | 0.0 | 66.65 Neigh | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 10.96 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.000725 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962 3.8285063 3.8285063 5469.2737 5375.3175 5341.2932 5691.2106 3.8285063 0 963 3.8285063 3.8285063 5469.2737 5375.3175 5341.2932 5691.2106 3.8285063 0 Loop time of 0.00439095 on 1 procs for 1 steps with 116 atoms 182.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82850626634 3.82850626634 3.82850626634 Force two-norm initial, final = 50.3606 50.3606 Force max component initial, final = 30.2426 30.2426 Final line search alpha, max atom move = 4.92721e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029199 | 0.0029199 | 0.0029199 | 0.0 | 66.50 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 10.37 Comm | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.27 Other | | 0.0007584 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963 3.8329102 3.8329102 5419.7279 5337.4664 5309.4651 5612.2522 3.8329102 0 964 3.8329102 3.8329102 5419.7279 5337.4664 5309.4651 5612.2522 3.8329102 0 Loop time of 0.00438309 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 = 3.83291017915 3.83291017915 3.83291017915 Force two-norm initial, final = 49.8992 49.8992 Force max component initial, final = 29.823 29.823 Final line search alpha, max atom move = 4.99653e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029078 | 0.0029078 | 0.0029078 | 0.0 | 66.34 Neigh | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 10.82 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.34 Other | | 0.0007443 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964 3.8398477 3.8398477 5344.5656 5286.2098 5258.8878 5488.5993 3.8398477 0 965 3.8398477 3.8398477 5344.5656 5286.2098 5258.8878 5488.5993 3.8398477 0 Loop time of 0.00306296 on 1 procs for 1 steps with 116 atoms 130.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83984771927 3.83984771927 3.83984771927 Force two-norm initial, final = 49.2003 49.2003 Force max component initial, final = 29.1659 29.1659 Final line search alpha, max atom move = 5.1091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 65.78 Neigh | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 13.23 Comm | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.25 Other | | 0.0004609 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965 3.8408685 3.8408685 5321.3754 5294.6749 5244.1236 5425.3276 3.8408685 0 966 3.8408685 3.8408685 5321.3754 5294.6749 5244.1236 5425.3276 3.8408685 0 Loop time of 0.00352097 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84086849338 3.84086849338 3.84086849338 Force two-norm initial, final = 48.9828 48.9828 Force max component initial, final = 28.8297 28.8297 Final line search alpha, max atom move = 5.16868e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 68.93 Neigh | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 8.84 Comm | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.36 Other | | 0.0005758 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966 3.8448255 3.8448255 5336.5839 5338.985 5254.7169 5416.0498 3.8448255 0 967 3.8448255 3.8448255 5336.5839 5338.985 5254.7169 5416.0498 3.8448255 0 Loop time of 0.00440001 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 = 3.84482547267 3.84482547267 3.84482547267 Force two-norm initial, final = 49.1215 49.1215 Force max component initial, final = 28.7804 28.7804 Final line search alpha, max atom move = 5.17753e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029469 | 0.0029469 | 0.0029469 | 0.0 | 66.97 Neigh | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 10.84 Comm | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.27 Other | | 0.0007198 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967 3.8447143 3.8447143 5338.9393 5367.1659 5250.6932 5398.9589 3.8447143 0 968 3.8447143 3.8447143 5338.9393 5367.1659 5250.6932 5398.9589 3.8447143 0 Loop time of 0.00435209 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 = 3.84471426688 3.84471426688 3.84471426688 Force two-norm initial, final = 49.1429 49.1429 Force max component initial, final = 28.6896 28.6896 Final line search alpha, max atom move = 2.59696e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 65.94 Neigh | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 11.53 Comm | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.0007319 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968 3.8275195 3.8275195 5329.3487 5377.3773 5238.5279 5372.1411 3.8275195 0 969 3.8275195 3.8275195 5329.3487 5377.3773 5238.5279 5372.1411 3.8275195 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82751953691 3.82751953691 3.82751953691 Force two-norm initial, final = 49.0547 49.0547 Force max component initial, final = 28.5749 28.5749 Final line search alpha, max atom move = 2.60738e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 67.63 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.95 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.51 Other | | 0.0004113 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969 3.7927564 3.7927564 5315.7091 5377.8844 5231.4068 5337.8361 3.7927564 0 970 3.7927564 3.7927564 5315.7091 5377.8844 5231.4068 5337.8361 3.7927564 0 Loop time of 0.00448608 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 = 3.79275639324 3.79275639324 3.79275639324 Force two-norm initial, final = 48.929 48.929 Force max component initial, final = 28.5776 28.5776 Final line search alpha, max atom move = 5.21428e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002933 | 0.002933 | 0.002933 | 0.0 | 65.38 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 10.65 Comm | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 7.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.31 Other | | 0.0007176 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970 3.7514164 3.7514164 5309.0232 5376.7199 5238.9232 5311.4265 3.7514164 0 971 3.7514164 3.7514164 5309.0232 5376.7199 5238.9232 5311.4265 3.7514164 0 Loop time of 0.00397491 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 = 3.75141638295 3.75141638295 3.75141638295 Force two-norm initial, final = 48.8669 48.8669 Force max component initial, final = 28.5714 28.5714 Final line search alpha, max atom move = 5.21541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026321 | 0.0026321 | 0.0026321 | 0.0 | 66.22 Neigh | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 11.47 Comm | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.36 Other | | 0.0006447 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971 3.7159013 3.7159013 5324.0163 5383.7752 5271.3195 5316.9543 3.7159013 0 972 3.7159013 3.7159013 5324.0163 5383.7752 5271.3195 5316.9543 3.7159013 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.004 49.004 Force max component initial, final = 28.6089 28.6089 Final line search alpha, max atom move = 2.60429e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001852 | 0.001852 | 0.001852 | 0.0 | 68.54 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.40 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.000412 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972 3.694836 3.694836 5372.99 5406.0373 5334.1002 5378.8327 3.694836 0 973 3.694836 3.694836 5372.99 5406.0373 5334.1002 5378.8327 3.694836 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69483596422 3.69483596422 3.69483596422 Force two-norm initial, final = 49.4536 49.4536 Force max component initial, final = 28.7272 28.7272 Final line search alpha, max atom move = 2.59356e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 68.55 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.28 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004098 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973 3.684437 3.684437 5425.6795 5432.3149 5388.4115 5456.3119 3.684437 0 974 3.684437 3.684437 5425.6795 5432.3149 5388.4115 5456.3119 3.684437 0 Loop time of 0.00399899 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 = 3.68443699048 3.68443699048 3.68443699048 Force two-norm initial, final = 49.9385 49.9385 Force max component initial, final = 28.9944 28.9944 Final line search alpha, max atom move = 2.56966e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 69.77 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 7.10 Comm | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.42 Other | | 0.0006754 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974 3.6754276 3.6754276 5457.0657 5449.6947 5413.0335 5508.469 3.6754276 0 975 3.6754276 3.6754276 5457.0657 5449.6947 5413.0335 5508.469 3.6754276 0 Loop time of 0.00290489 on 1 procs for 1 steps with 116 atoms 137.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67542763341 3.67542763341 3.67542763341 Force two-norm initial, final = 50.2281 50.2281 Force max component initial, final = 29.2715 29.2715 Final line search alpha, max atom move = 2.54533e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 67.83 Neigh | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 11.60 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.32 Other | | 0.0004303 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975 3.6626551 3.6626551 5443.8591 5441.759 5398.1739 5491.6445 3.6626551 0 976 3.6626551 3.6626551 5443.8591 5441.759 5398.1739 5491.6445 3.6626551 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66265507721 3.66265507721 3.66265507721 Force two-norm initial, final = 50.1064 50.1064 Force max component initial, final = 29.1821 29.1821 Final line search alpha, max atom move = 2.55313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001874 | 0.001874 | 0.001874 | 0.0 | 68.32 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.21 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004272 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976 3.6547046 3.6547046 5422.6135 5420.9601 5398.5796 5448.3008 3.6547046 0 977 3.6547046 3.6547046 5422.6135 5420.9601 5398.5796 5448.3008 3.6547046 0 Loop time of 0.00277281 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6547045775 3.6547045775 3.6547045775 Force two-norm initial, final = 49.9099 49.9099 Force max component initial, final = 28.9518 28.9518 Final line search alpha, max atom move = 2.57344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 68.23 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 10.67 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004218 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977 3.6554619 3.6554619 5393.3931 5391.2264 5397.2631 5391.6899 3.6554619 0 978 3.6554619 3.6554619 5393.3931 5391.2264 5397.2631 5391.6899 3.6554619 0 Loop time of 0.00270009 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65546192213 3.65546192213 3.65546192213 Force two-norm initial, final = 49.6406 49.6406 Force max component initial, final = 28.6806 28.6806 Final line search alpha, max atom move = 2.59778e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 67.15 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.55 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004442 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 3.6655752 3.6655752 5380.3433 5374.4788 5396.8468 5369.7044 3.6655752 0 979 3.6655752 3.6655752 5380.3433 5374.4788 5396.8468 5369.7044 3.6655752 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66557523888 3.66557523888 3.66557523888 Force two-norm initial, final = 49.5206 49.5206 Force max component initial, final = 28.6784 28.6784 Final line search alpha, max atom move = 2.59798e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001833 | 0.001833 | 0.001833 | 0.0 | 67.86 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.48 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004146 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979 3.6775674 3.6775674 5381.7003 5371.8675 5397.6901 5375.5434 3.6775674 0 980 3.6775674 3.6775674 5381.7003 5371.8675 5397.6901 5375.5434 3.6775674 0 Loop time of 0.00414205 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 = 3.67756741521 3.67756741521 3.67756741521 Force two-norm initial, final = 49.5331 49.5331 Force max component initial, final = 28.6829 28.6829 Final line search alpha, max atom move = 2.59757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002789 | 0.002789 | 0.002789 | 0.0 | 67.33 Neigh | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 8.35 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.22 Other | | 0.0007501 | | | 18.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980 3.6837129 3.6837129 5383.6486 5367.8951 5400.4068 5382.6438 3.6837129 0 981 3.6837129 3.6837129 5383.6486 5367.8951 5400.4068 5382.6438 3.6837129 0 Loop time of 0.00268102 on 1 procs for 1 steps with 116 atoms 149.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68371287815 3.68371287815 3.68371287815 Force two-norm initial, final = 49.5511 49.5511 Force max component initial, final = 28.6973 28.6973 Final line search alpha, max atom move = 2.59627e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 68.01 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.81 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.49 Other | | 0.0004013 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981 3.6955778 3.6955778 5393.6465 5378.3556 5404.2259 5398.358 3.6955778 0 982 3.6955778 3.6955778 5393.6465 5378.3556 5404.2259 5398.358 3.6955778 0 Loop time of 0.00450993 on 1 procs for 1 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 = 3.69557775719 3.69557775719 3.69557775719 Force two-norm initial, final = 49.6431 49.6431 Force max component initial, final = 28.7176 28.7176 Final line search alpha, max atom move = 2.59443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030077 | 0.0030077 | 0.0030077 | 0.0 | 66.69 Neigh | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 10.60 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.39 Other | | 0.0007651 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982 3.7159013 3.7159013 5324.0163 5248.8256 5406.2691 5316.9543 3.7159013 0 983 3.7159013 3.7159013 5324.0163 5248.8256 5406.2691 5316.9543 3.7159013 0 Loop time of 0.00381899 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 = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.0058 49.0058 Force max component initial, final = 28.7284 28.7284 Final line search alpha, max atom move = 5.1869e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025008 | 0.0025008 | 0.0025008 | 0.0 | 65.48 Neigh | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 12.17 Comm | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.34 Other | | 0.0006187 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983 3.7308884 3.7308884 5308.615 5217.2001 5409.1374 5299.5073 3.7308884 0 984 3.7308884 3.7308884 5308.615 5217.2001 5409.1374 5299.5073 3.7308884 0 Loop time of 0.00262403 on 1 procs for 1 steps with 116 atoms 152.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73088835058 3.73088835058 3.73088835058 Force two-norm initial, final = 48.8658 48.8658 Force max component initial, final = 28.7437 28.7437 Final line search alpha, max atom move = 5.18415e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 67.66 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.63 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.47 Other | | 0.0004075 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984 3.7422053 3.7422053 5364.1242 5306.7571 5412.3982 5373.2174 3.7422053 0 985 3.7422053 3.7422053 5364.1242 5306.7571 5412.3982 5373.2174 3.7422053 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74220529291 3.74220529291 3.74220529291 Force two-norm initial, final = 49.3729 49.3729 Force max component initial, final = 28.761 28.761 Final line search alpha, max atom move = 2.59051e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 68.32 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.52 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.48 Other | | 0.000402 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985 3.7440665 3.7440665 5376.0273 5325.69 5412.9788 5389.4132 3.7440665 0 986 3.7440665 3.7440665 5376.0273 5325.69 5412.9788 5389.4132 3.7440665 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74406647573 3.74406647573 3.74406647573 Force two-norm initial, final = 49.482 49.482 Force max component initial, final = 28.7641 28.7641 Final line search alpha, max atom move = 2.59024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 67.02 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 11.01 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004354 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986 3.7353456 3.7353456 5324.585 5243.0144 5410.3209 5320.4198 3.7353456 0 987 3.7353456 3.7353456 5324.585 5243.0144 5410.3209 5320.4198 3.7353456 0 Loop time of 0.00270295 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73534557711 3.73534557711 3.73534557711 Force two-norm initial, final = 49.0114 49.0114 Force max component initial, final = 28.75 28.75 Final line search alpha, max atom move = 5.18302e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018656 | 0.0018656 | 0.0018656 | 0.0 | 69.02 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.39 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0003955 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987 3.7210327 3.7210327 5307.091 5217.6571 5407.0648 5296.5511 3.7210327 0 988 3.7210327 3.7210327 5307.091 5217.6571 5407.0648 5296.5511 3.7210327 0 Loop time of 0.00262809 on 1 procs for 1 steps with 116 atoms 152.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72103274252 3.72103274252 3.72103274252 Force two-norm initial, final = 48.8517 48.8517 Force max component initial, final = 28.7327 28.7327 Final line search alpha, max atom move = 5.18614e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 68.14 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.66 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.22 Other | | 0.0003963 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988 3.7028945 3.7028945 5378.3371 5348.4244 5405.1271 5381.4598 3.7028945 0 989 3.7028945 3.7028945 5378.3371 5348.4244 5405.1271 5381.4598 3.7028945 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70289453983 3.70289453983 3.70289453983 Force two-norm initial, final = 49.5025 49.5025 Force max component initial, final = 28.7224 28.7224 Final line search alpha, max atom move = 2.594e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 68.18 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.48 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004163 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989 3.6847746 3.6847746 5392.178 5380.7602 5401.7385 5394.0354 3.6847746 0 990 3.6847746 3.6847746 5392.178 5380.7602 5401.7385 5394.0354 3.6847746 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68477460275 3.68477460275 3.68477460275 Force two-norm initial, final = 49.6295 49.6295 Force max component initial, final = 28.7044 28.7044 Final line search alpha, max atom move = 2.59563e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 67.90 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.45 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004358 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990 3.6806241 3.6806241 5382.4937 5370.9161 5398.4335 5378.1316 3.6806241 0 991 3.6806241 3.6806241 5382.4937 5370.9161 5398.4335 5378.1316 3.6806241 0 Loop time of 0.00277686 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6806241061 3.6806241061 3.6806241061 Force two-norm initial, final = 49.5404 49.5404 Force max component initial, final = 28.6868 28.6868 Final line search alpha, max atom move = 2.59721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 68.26 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.05 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004389 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991 3.6697983 3.6697983 5380.0359 5372.9437 5396.9084 5370.2555 3.6697983 0 992 3.6697983 3.6697983 5380.0359 5372.9437 5396.9084 5370.2555 3.6697983 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66979834284 3.66979834284 3.66979834284 Force two-norm initial, final = 49.5178 49.5178 Force max component initial, final = 28.6787 28.6787 Final line search alpha, max atom move = 2.59795e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 68.61 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.37 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004084 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992 3.6580912 3.6580912 5387.122 5383.8844 5397.0241 5380.4574 3.6580912 0 993 3.6580912 3.6580912 5387.122 5383.8844 5397.0241 5380.4574 3.6580912 0 Loop time of 0.00269604 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65809116803 3.65809116803 3.65809116803 Force two-norm initial, final = 49.583 49.583 Force max component initial, final = 28.6793 28.6793 Final line search alpha, max atom move = 2.59789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 68.55 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.42 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004075 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993 3.6536189 3.6536189 5411.2299 5409.9744 5398.0476 5425.6676 3.6536189 0 994 3.6536189 3.6536189 5411.2299 5409.9744 5398.0476 5425.6676 3.6536189 0 Loop time of 0.00269985 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65361885518 3.65361885518 3.65361885518 Force two-norm initial, final = 49.8049 49.8049 Force max component initial, final = 28.8315 28.8315 Final line search alpha, max atom move = 2.58418e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 67.52 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.97 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004156 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994 3.6596572 3.6596572 5438.8204 5436.8872 5398.1453 5481.4287 3.6596572 0 995 3.6596572 3.6596572 5438.8204 5436.8872 5398.1453 5481.4287 3.6596572 0 Loop time of 0.00273585 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6596571911 3.6596571911 3.6596571911 Force two-norm initial, final = 50.0598 50.0598 Force max component initial, final = 29.1278 29.1278 Final line search alpha, max atom move = 2.55789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 68.73 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.46 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.000412 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995 3.6710886 3.6710886 5458.0256 5450.3911 5412.6107 5511.0749 3.6710886 0 996 3.6710886 3.6710886 5458.0256 5450.3911 5412.6107 5511.0749 3.6710886 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6710885995 3.6710885995 3.6710885995 Force two-norm initial, final = 50.237 50.237 Force max component initial, final = 29.2854 29.2854 Final line search alpha, max atom move = 2.54413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 68.30 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.79 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004075 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996 3.6819509 3.6819509 5439.4837 5439.6316 5400.4994 5478.3201 3.6819509 0 997 3.6819509 3.6819509 5439.4837 5439.6316 5400.4994 5478.3201 3.6819509 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68195092497 3.68195092497 3.68195092497 Force two-norm initial, final = 50.0657 50.0657 Force max component initial, final = 29.1113 29.1113 Final line search alpha, max atom move = 2.55934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 68.68 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.32 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004098 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997 3.6904644 3.6904644 5391.2679 5414.8737 5354.5426 5404.3873 3.6904644 0 998 3.6904644 3.6904644 5391.2679 5414.8737 5354.5426 5404.3873 3.6904644 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69046439988 3.69046439988 3.69046439988 Force two-norm initial, final = 49.6216 49.6216 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 68.49 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.49 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004101 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998 3.7073433 3.7073433 5337.3553 5389.8135 5289.6333 5332.619 3.7073433 0 999 3.7073433 3.7073433 5337.3553 5389.8135 5289.6333 5332.619 3.7073433 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70734328258 3.70734328258 3.70734328258 Force two-norm initial, final = 49.1264 49.1264 Force max component initial, final = 28.641 28.641 Final line search alpha, max atom move = 2.60137e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 68.40 Neigh | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 10.64 Comm | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.000422 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999 3.7382512 3.7382512 5310.5613 5377.5404 5246.1789 5307.9646 3.7382512 0 1000 3.7382512 3.7382512 5310.5613 5377.5404 5246.1789 5307.9646 3.7382512 0 Loop time of 0.00261712 on 1 procs for 1 steps with 116 atoms 152.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73825123421 3.73825123421 3.73825123421 Force two-norm initial, final = 48.8808 48.8808 Force max component initial, final = 28.5758 28.5758 Final line search alpha, max atom move = 5.21461e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 68.17 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.55 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.000402 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000 3.7791335 3.7791335 5312.4374 5377.4935 5232.0139 5327.8048 3.7791335 0 1001 3.7791335 3.7791335 5312.4374 5377.4935 5232.0139 5327.8048 3.7791335 0 Loop time of 0.00263309 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77913345094 3.77913345094 3.77913345094 Force two-norm initial, final = 48.8987 48.8987 Force max component initial, final = 28.5755 28.5755 Final line search alpha, max atom move = 5.21466e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 68.26 Neigh | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 10.61 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003977 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 1002 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0085 49.0085 Force max component initial, final = 28.5779 28.5779 Final line search alpha, max atom move = 2.60712e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 67.61 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.57 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004208 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 1002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 1003 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 Loop time of 0.00447583 on 1 procs for 1 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 = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0416 49.0416 Force max component initial, final = 28.581 28.581 Final line search alpha, max atom move = 2.60683e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029669 | 0.0029669 | 0.0029669 | 0.0 | 66.29 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 10.59 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.43 Other | | 0.0007656 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 1003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003 3.832776 3.832776 5326.9866 5372.2363 5223.8478 5384.8758 3.832776 0 1004 3.832776 3.832776 5326.9866 5372.2363 5223.8478 5384.8758 3.832776 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83277603558 3.83277603558 3.83277603558 Force two-norm initial, final = 49.034 49.034 Force max component initial, final = 28.6148 28.6148 Final line search alpha, max atom move = 2.60375e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 68.64 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.38 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.52 Other | | 0.0004008 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 1004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004 3.838326 3.838326 5327.9486 5358.9679 5218.7542 5406.1236 3.838326 0 1005 3.838326 3.838326 5327.9486 5358.9679 5218.7542 5406.1236 3.838326 0 Loop time of 0.00439405 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 = 3.83832604984 3.83832604984 3.83832604984 Force two-norm initial, final = 49.0437 49.0437 Force max component initial, final = 28.7277 28.7277 Final line search alpha, max atom move = 5.18704e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028818 | 0.0028818 | 0.0028818 | 0.0 | 65.58 Neigh | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 10.56 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.36 Other | | 0.0007827 | | | 17.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005 3.8408685 3.8408685 5321.3754 5329.4706 5209.328 5425.3276 3.8408685 0 1006 3.8408685 3.8408685 5321.3754 5329.4706 5209.328 5425.3276 3.8408685 0 Loop time of 0.0044229 on 1 procs for 1 steps with 116 atoms 180.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84086849338 3.84086849338 3.84086849338 Force two-norm initial, final = 48.9845 48.9845 Force max component initial, final = 28.8297 28.8297 Final line search alpha, max atom move = 5.16868e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029018 | 0.0029018 | 0.0029018 | 0.0 | 65.61 Neigh | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 10.20 Comm | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 6.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007839 | | | 17.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006 3.847773 3.847773 5308.4591 5285.8707 5197.8042 5441.7023 3.847773 0 1007 3.847773 3.847773 5308.4591 5285.8707 5197.8042 5441.7023 3.847773 0 Loop time of 0.00355792 on 1 procs for 1 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 = 3.84777303542 3.84777303542 3.84777303542 Force two-norm initial, final = 48.8677 48.8677 Force max component initial, final = 28.9167 28.9167 Final line search alpha, max atom move = 5.15313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023394 | 0.0023394 | 0.0023394 | 0.0 | 65.75 Neigh | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 12.79 Comm | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.26 Other | | 0.0005562 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007 3.8510601 3.8510601 5340.406 5285.4595 5219.8182 5515.9402 3.8510601 0 1008 3.8510601 3.8510601 5340.406 5285.4595 5219.8182 5515.9402 3.8510601 0 Loop time of 0.00338888 on 1 procs for 1 steps with 116 atoms 118.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85106005385 3.85106005385 3.85106005385 Force two-norm initial, final = 49.1669 49.1669 Force max component initial, final = 29.3112 29.3112 Final line search alpha, max atom move = 5.08377e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023458 | 0.0023458 | 0.0023458 | 0.0 | 69.22 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 8.33 Comm | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.22 Other | | 0.0005572 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008 3.840939 3.840939 5411.0259 5336.0453 5268.8963 5628.136 3.840939 0 1009 3.840939 3.840939 5411.0259 5336.0453 5268.8963 5628.136 3.840939 0 Loop time of 0.00424004 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 = 3.84093899364 3.84093899364 3.84093899364 Force two-norm initial, final = 49.824 49.824 Force max component initial, final = 29.9074 29.9074 Final line search alpha, max atom move = 4.98243e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028336 | 0.0028336 | 0.0028336 | 0.0 | 66.83 Neigh | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 10.82 Comm | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.44 Other | | 0.0006971 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009 3.8432331 3.8432331 5399.0348 5294.1768 5275.8418 5627.0858 3.8432331 0 1010 3.8432331 3.8432331 5399.0348 5294.1768 5275.8418 5627.0858 3.8432331 0 Loop time of 0.0040381 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 = 3.84323308023 3.84323308023 3.84323308023 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 29.9018 29.9018 Final line search alpha, max atom move = 4.98336e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026729 | 0.0026729 | 0.0026729 | 0.0 | 66.19 Neigh | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 10.70 Comm | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.26 Other | | 0.0006855 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010 3.8568965 3.8568965 5304.7226 5150.2049 5243.54 5520.4228 3.8568965 0 1011 3.8568965 3.8568965 5304.7226 5150.2049 5243.54 5520.4228 3.8568965 0 Loop time of 0.00288296 on 1 procs for 1 steps with 116 atoms 138.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8568965487 3.8568965487 3.8568965487 Force two-norm initial, final = 48.8461 48.8461 Force max component initial, final = 29.335 29.335 Final line search alpha, max atom move = 5.07964e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 63.65 Neigh | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 15.18 Comm | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.26 Other | | 0.0004339 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011 3.8476993 3.8476993 5362.6818 5238.1544 5263.3288 5586.5622 3.8476993 0 1012 3.8476993 3.8476993 5362.6818 5238.1544 5263.3288 5586.5622 3.8476993 0 Loop time of 0.00274515 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84769934521 3.84769934521 3.84769934521 Force two-norm initial, final = 49.3798 49.3798 Force max component initial, final = 29.6865 29.6865 Final line search alpha, max atom move = 5.01951e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019066 | 0.0019066 | 0.0019066 | 0.0 | 69.45 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.23 Comm | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.000402 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 1012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012 3.83925 3.83925 5427.8643 5349.5488 5280.1433 5653.9008 3.83925 0 1013 3.83925 3.83925 5427.8643 5349.5488 5280.1433 5653.9008 3.83925 0 Loop time of 0.00267982 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8392500364 3.8392500364 3.8392500364 Force two-norm initial, final = 49.9808 49.9808 Force max component initial, final = 30.0443 30.0443 Final line search alpha, max atom move = 4.95972e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 68.50 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.60 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003972 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 1013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013 3.8493342 3.8493342 5361.292 5297.4752 5234.5699 5551.831 3.8493342 0 1014 3.8493342 3.8493342 5361.292 5297.4752 5234.5699 5551.831 3.8493342 0 Loop time of 0.00261307 on 1 procs for 1 steps with 116 atoms 153.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84933416146 3.84933416146 3.84933416146 Force two-norm initial, final = 49.3615 49.3615 Force max component initial, final = 29.5019 29.5019 Final line search alpha, max atom move = 5.05091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 68.07 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.65 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.0003972 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 1014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014 3.8498419 3.8498419 5313.0594 5279.1572 5200.8845 5459.1366 3.8498419 0 1015 3.8498419 3.8498419 5313.0594 5279.1572 5200.8845 5459.1366 3.8498419 0 Loop time of 0.00266194 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8498418797 3.8498418797 3.8498418797 Force two-norm initial, final = 48.9114 48.9114 Force max component initial, final = 29.0094 29.0094 Final line search alpha, max atom move = 5.13667e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 66.03 Neigh | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 12.28 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.74 Other | | 0.000406 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 1015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015 3.8429056 3.8429056 5316.1924 5314.9331 5204.4169 5429.2272 3.8429056 0 1016 3.8429056 3.8429056 5316.1924 5314.9331 5204.4169 5429.2272 3.8429056 0 Loop time of 0.00268102 on 1 procs for 1 steps with 116 atoms 149.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84290557547 3.84290557547 3.84290557547 Force two-norm initial, final = 48.9374 48.9374 Force max component initial, final = 28.8504 28.8504 Final line search alpha, max atom move = 5.16497e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 68.51 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.52 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004017 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016 3.8388298 3.8388298 5326.8654 5351.1411 5216.2905 5413.1647 3.8388298 0 1017 3.8388298 3.8388298 5326.8654 5351.1411 5216.2905 5413.1647 3.8388298 0 Loop time of 0.00265288 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8388298238 3.8388298238 3.8388298238 Force two-norm initial, final = 49.0341 49.0341 Force max component initial, final = 28.7651 28.7651 Final line search alpha, max atom move = 5.18029e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 66.96 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 11.01 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.20 Other | | 0.0004289 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017 3.8358129 3.8358129 5327.6906 5369.2386 5222.3393 5391.4939 3.8358129 0 1018 3.8358129 3.8358129 5327.6906 5369.2386 5222.3393 5391.4939 3.8358129 0 Loop time of 0.00286698 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8358128668 3.8358128668 3.8358128668 Force two-norm initial, final = 49.0408 49.0408 Force max component initial, final = 28.6499 28.6499 Final line search alpha, max atom move = 2.60056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 69.43 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 9.66 Comm | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.37 Other | | 0.000421 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018 3.8208337 3.8208337 5327.5503 5377.0821 5229.7852 5375.7838 3.8208337 0 1019 3.8208337 3.8208337 5327.5503 5377.0821 5229.7852 5375.7838 3.8208337 0 Loop time of 0.00449085 on 1 procs for 1 steps with 116 atoms 178.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82083374875 3.82083374875 3.82083374875 Force two-norm initial, final = 49.0387 49.0387 Force max component initial, final = 28.5733 28.5733 Final line search alpha, max atom move = 2.60753e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030026 | 0.0030026 | 0.0030026 | 0.0 | 66.86 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 9.68 Comm | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.36 Other | | 0.0007861 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019 3.7890154 3.7890154 5330.6793 5380.7794 5248.9469 5362.3117 3.7890154 0 1020 3.7890154 3.7890154 5330.6793 5380.7794 5248.9469 5362.3117 3.7890154 0 Loop time of 0.00453901 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 = 3.78901535645 3.78901535645 3.78901535645 Force two-norm initial, final = 49.0664 49.0664 Force max component initial, final = 28.593 28.593 Final line search alpha, max atom move = 2.60574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030568 | 0.0030568 | 0.0030568 | 0.0 | 67.34 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 9.85 Comm | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0007644 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020 3.7498728 3.7498728 5343.0587 5384.7667 5285.7768 5358.6325 3.7498728 0 1021 3.7498728 3.7498728 5343.0587 5384.7667 5285.7768 5358.6325 3.7498728 0 Loop time of 0.0031631 on 1 procs for 1 steps with 116 atoms 126.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74987276704 3.74987276704 3.74987276704 Force two-norm initial, final = 49.1789 49.1789 Force max component initial, final = 28.6142 28.6142 Final line search alpha, max atom move = 2.60381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 65.19 Neigh | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 11.98 Comm | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 6.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.35 Other | | 0.0004926 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021 3.7131568 3.7131568 5368.7183 5395.1098 5338.1081 5372.937 3.7131568 0 1022 3.7131568 3.7131568 5368.7183 5395.1098 5338.1081 5372.937 3.7131568 0 Loop time of 0.00376296 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 = 3.71315681904 3.71315681904 3.71315681904 Force two-norm initial, final = 49.414 49.414 Force max component initial, final = 28.6691 28.6691 Final line search alpha, max atom move = 2.59881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026739 | 0.0026739 | 0.0026739 | 0.0 | 71.06 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 7.51 Comm | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 5.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.32 Other | | 0.0006006 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022 3.6864489 3.6864489 5398.5214 5412.2554 5378.5457 5404.7632 3.6864489 0 1023 3.6864489 3.6864489 5398.5214 5412.2554 5378.5457 5404.7632 3.6864489 0 Loop time of 0.00452805 on 1 procs for 1 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 = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.688 49.688 Force max component initial, final = 28.7603 28.7603 Final line search alpha, max atom move = 2.59058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030465 | 0.0030465 | 0.0030465 | 0.0 | 67.28 Neigh | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 10.33 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.47 Other | | 0.0007453 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023 3.6705522 3.6705522 5425.0177 5430.1497 5399.505 5445.3984 3.6705522 0 1024 3.6705522 3.6705522 5425.0177 5430.1497 5399.505 5445.3984 3.6705522 0 Loop time of 0.00378299 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 = 3.67055219249 3.67055219249 3.67055219249 Force two-norm initial, final = 49.932 49.932 Force max component initial, final = 28.9364 28.9364 Final line search alpha, max atom move = 2.57481e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002475 | 0.002475 | 0.002475 | 0.0 | 65.43 Neigh | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 12.45 Comm | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.26 Other | | 0.0006177 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024 3.6619351 3.6619351 5434.3459 5439.7185 5390.0146 5473.3047 3.6619351 0 1025 3.6619351 3.6619351 5434.3459 5439.7185 5390.0146 5473.3047 3.6619351 0 Loop time of 0.00278807 on 1 procs for 1 steps with 116 atoms 143.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66193510538 3.66193510538 3.66193510538 Force two-norm initial, final = 50.0186 50.0186 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 68.92 Neigh | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 10.21 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004213 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025 3.6531948 3.6531948 5440.5771 5441.0521 5397.4493 5483.2299 3.6531948 0 1026 3.6531948 3.6531948 5440.5771 5441.0521 5397.4493 5483.2299 3.6531948 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65319483551 3.65319483551 3.65319483551 Force two-norm initial, final = 50.076 50.076 Force max component initial, final = 29.1374 29.1374 Final line search alpha, max atom move = 2.55705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 67.69 Neigh | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 11.18 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004163 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026 3.6433806 3.6433806 5424.612 5423.4368 5400.5352 5449.864 3.6433806 0 1027 3.6433806 3.6433806 5424.612 5423.4368 5400.5352 5449.864 3.6433806 0 Loop time of 0.00275111 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64338064922 3.64338064922 3.64338064922 Force two-norm initial, final = 49.9283 49.9283 Force max component initial, final = 28.9601 28.9601 Final line search alpha, max atom move = 2.5727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 67.13 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.22 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004551 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 1027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027 3.6434355 3.6434355 5395.8424 5393.2442 5400.1237 5394.1592 3.6434355 0 1028 3.6434355 3.6434355 5395.8424 5393.2442 5400.1237 5394.1592 3.6434355 0 Loop time of 0.00275207 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64343551996 3.64343551996 3.64343551996 Force two-norm initial, final = 49.6632 49.6632 Force max component initial, final = 28.6958 28.6958 Final line search alpha, max atom move = 2.5964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 68.99 Neigh | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 10.20 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004058 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028 3.6532198 3.6532198 5381.3063 5374.8033 5400.5462 5368.5693 3.6532198 0 1029 3.6532198 3.6532198 5381.3063 5374.8033 5400.5462 5368.5693 3.6532198 0 Loop time of 0.0027082 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65321975088 3.65321975088 3.65321975088 Force two-norm initial, final = 49.5296 49.5296 Force max component initial, final = 28.698 28.698 Final line search alpha, max atom move = 2.5962e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 68.65 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.45 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.55 Other | | 0.0004039 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029 3.665329 3.665329 5384.4319 5371.9019 5404.1744 5377.2194 3.665329 0 1030 3.665329 3.665329 5384.4319 5371.9019 5404.1744 5377.2194 3.665329 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6653289554 3.6653289554 3.6653289554 Force two-norm initial, final = 49.5583 49.5583 Force max component initial, final = 28.7173 28.7173 Final line search alpha, max atom move = 2.59446e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001832 | 0.001832 | 0.001832 | 0.0 | 67.08 Neigh | 0.000314 | 0.000314 | 0.000314 | 0.0 | 11.50 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004184 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030 3.671968 3.671968 5386.6107 5364.5819 5409.3748 5385.8753 3.671968 0 1031 3.671968 3.671968 5386.6107 5364.5819 5409.3748 5385.8753 3.671968 0 Loop time of 0.00372696 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 = 3.67196800162 3.67196800162 3.67196800162 Force two-norm initial, final = 49.5785 49.5785 Force max component initial, final = 28.7449 28.7449 Final line search alpha, max atom move = 2.59196e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026035 | 0.0026035 | 0.0026035 | 0.0 | 69.86 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 7.59 Comm | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.40 Other | | 0.0006208 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031 3.6864489 3.6864489 5398.5214 5375.6068 5415.1943 5404.7632 3.6864489 0 1032 3.6864489 3.6864489 5398.5214 5375.6068 5415.1943 5404.7632 3.6864489 0 Loop time of 0.00295305 on 1 procs for 1 steps with 116 atoms 135.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.6881 49.6881 Force max component initial, final = 28.7759 28.7759 Final line search alpha, max atom move = 2.58918e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 66.30 Neigh | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 12.88 Comm | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.42 Other | | 0.0004327 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032 3.7055052 3.7055052 5327.2928 5241.0737 5419.2954 5321.5093 3.7055052 0 1033 3.7055052 3.7055052 5327.2928 5241.0737 5419.2954 5321.5093 3.7055052 0 Loop time of 0.00268292 on 1 procs for 1 steps with 116 atoms 149.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70550524452 3.70550524452 3.70550524452 Force two-norm initial, final = 49.0369 49.0369 Force max component initial, final = 28.7977 28.7977 Final line search alpha, max atom move = 5.17443e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 68.49 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.81 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0003953 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033 3.7178679 3.7178679 5318.1204 5219.6115 5423.1589 5311.5908 3.7178679 0 1034 3.7178679 3.7178679 5318.1204 5219.6115 5423.1589 5311.5908 3.7178679 0 Loop time of 0.00288606 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71786792833 3.71786792833 3.71786792833 Force two-norm initial, final = 48.9539 48.9539 Force max component initial, final = 28.8182 28.8182 Final line search alpha, max atom move = 5.17075e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020206 | 0.0020206 | 0.0020206 | 0.0 | 70.01 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 9.87 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.55 Other | | 0.0004148 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034 3.7278949 3.7278949 5375.0491 5311.273 5426.4251 5387.4492 3.7278949 0 1035 3.7278949 3.7278949 5375.0491 5311.273 5426.4251 5387.4492 3.7278949 0 Loop time of 0.00369716 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72789492288 3.72789492288 3.72789492288 Force two-norm initial, final = 49.4737 49.4737 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 65.25 Neigh | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 11.98 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 6.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.44 Other | | 0.000577 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035 3.7296248 3.7296248 5386.671 5329.6877 5426.9652 5403.3601 3.7296248 0 1036 3.7296248 3.7296248 5386.671 5329.6877 5426.9652 5403.3601 3.7296248 0 Loop time of 0.00276017 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72962484648 3.72962484648 3.72962484648 Force two-norm initial, final = 49.5802 49.5802 Force max component initial, final = 28.8384 28.8384 Final line search alpha, max atom move = 2.58356e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 68.69 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.58 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.54 Other | | 0.0004098 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036 3.7217355 3.7217355 5336.2851 5248.9546 5424.4356 5335.4649 3.7217355 0 1037 3.7217355 3.7217355 5336.2851 5248.9546 5424.4356 5335.4649 3.7217355 0 Loop time of 0.0026269 on 1 procs for 1 steps with 116 atoms 152.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72173546435 3.72173546435 3.72173546435 Force two-norm initial, final = 49.1195 49.1195 Force max component initial, final = 28.825 28.825 Final line search alpha, max atom move = 5.16953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 67.44 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.88 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 6.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.22 Other | | 0.0004051 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037 3.7096808 3.7096808 5312.2639 5213.0369 5420.5524 5303.2024 3.7096808 0 1038 3.7096808 3.7096808 5312.2639 5213.0369 5420.5524 5303.2024 3.7096808 0 Loop time of 0.0026381 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70968083293 3.70968083293 3.70968083293 Force two-norm initial, final = 48.9003 48.9003 Force max component initial, final = 28.8043 28.8043 Final line search alpha, max atom move = 5.17323e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 68.32 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.73 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.0003901 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038 3.6937892 3.6937892 5381.5801 5341.978 5416.7637 5385.9984 3.6937892 0 1039 3.6937892 3.6937892 5381.5801 5341.978 5416.7637 5385.9984 3.6937892 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69378921794 3.69378921794 3.69378921794 Force two-norm initial, final = 49.5327 49.5327 Force max component initial, final = 28.7842 28.7842 Final line search alpha, max atom move = 2.58843e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 66.86 Neigh | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 11.58 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004265 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039 3.6741385 3.6741385 5399.9204 5385.1077 5411.4481 5403.2056 3.6741385 0 1040 3.6741385 3.6741385 5399.9204 5385.1077 5411.4481 5403.2056 3.6741385 0 Loop time of 0.00271511 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67413846306 3.67413846306 3.67413846306 Force two-norm initial, final = 49.7008 49.7008 Force max component initial, final = 28.756 28.756 Final line search alpha, max atom move = 2.59097e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 68.96 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 10.19 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004063 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040 3.6685037 3.6685037 5386.0251 5371.1024 5405.8022 5381.1708 3.6685037 0 1041 3.6685037 3.6685037 5386.0251 5371.1024 5405.8022 5381.1708 3.6685037 0 Loop time of 0.00276303 on 1 procs for 1 steps with 116 atoms 144.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66850374412 3.66850374412 3.66850374412 Force two-norm initial, final = 49.573 49.573 Force max component initial, final = 28.726 28.726 Final line search alpha, max atom move = 2.59367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 69.10 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.10 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004134 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041 3.6574322 3.6574322 5381.1282 5372.7276 5401.4805 5369.1764 3.6574322 0 1042 3.6574322 3.6574322 5381.1282 5372.7276 5401.4805 5369.1764 3.6574322 0 Loop time of 0.00273085 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65743222882 3.65743222882 3.65743222882 Force two-norm initial, final = 49.5279 49.5279 Force max component initial, final = 28.703 28.703 Final line search alpha, max atom move = 2.59575e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 67.38 Neigh | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 11.51 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004194 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042 3.6459285 3.6459285 5388.7085 5385.3001 5399.8186 5381.0068 3.6459285 0 1043 3.6459285 3.6459285 5388.7085 5385.3001 5399.8186 5381.0068 3.6459285 0 Loop time of 0.00282288 on 1 procs for 1 steps with 116 atoms 141.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6459284563 3.6459284563 3.6459284563 Force two-norm initial, final = 49.5976 49.5976 Force max component initial, final = 28.6942 28.6942 Final line search alpha, max atom move = 2.59655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 65.94 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.03 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.46 Other | | 0.0005114 | | | 18.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043 3.6419195 3.6419195 5414.4205 5412.831 5400.7273 5429.7032 3.6419195 0 1044 3.6419195 3.6419195 5414.4205 5412.831 5400.7273 5429.7032 3.6419195 0 Loop time of 0.00361609 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 = 3.64191949961 3.64191949961 3.64191949961 Force two-norm initial, final = 49.8343 49.8343 Force max component initial, final = 28.853 28.853 Final line search alpha, max atom move = 2.58226e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024612 | 0.0024612 | 0.0024612 | 0.0 | 68.06 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 8.27 Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.35 Other | | 0.0006399 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044 3.6495221 3.6495221 5437.7653 5437.4771 5398.9308 5476.8881 3.6495221 0 1045 3.6495221 3.6495221 5437.7653 5437.4771 5398.9308 5476.8881 3.6495221 0 Loop time of 0.00322104 on 1 procs for 1 steps with 116 atoms 124.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64952206889 3.64952206889 3.64952206889 Force two-norm initial, final = 50.0499 50.0499 Force max component initial, final = 29.1037 29.1037 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 64.66 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 13.91 Comm | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.33 Other | | 0.00049 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045 3.6596572 3.6596572 5438.8204 5442.0472 5392.9853 5481.4287 3.6596572 0 1046 3.6596572 3.6596572 5438.8204 5442.0472 5392.9853 5481.4287 3.6596572 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6596571911 3.6596571911 3.6596571911 Force two-norm initial, final = 50.0599 50.0599 Force max component initial, final = 29.1278 29.1278 Final line search alpha, max atom move = 2.55789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 68.29 Neigh | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 10.74 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004194 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046 3.6671106 3.6671106 5431.2565 5434.9615 5400.4144 5458.3936 3.6671106 0 1047 3.6671106 3.6671106 5431.2565 5434.9615 5400.4144 5458.3936 3.6671106 0 Loop time of 0.00269985 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66711059413 3.66711059413 3.66711059413 Force two-norm initial, final = 49.9896 49.9896 Force max component initial, final = 29.0054 29.0054 Final line search alpha, max atom move = 2.56868e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 68.32 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.41 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.000407 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047 3.680096 3.680096 5408.1239 5418.4716 5388.0483 5417.8518 3.680096 0 1048 3.680096 3.680096 5408.1239 5418.4716 5388.0483 5417.8518 3.680096 0 Loop time of 0.00268888 on 1 procs for 1 steps with 116 atoms 148.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68009598038 3.68009598038 3.68009598038 Force two-norm initial, final = 49.7764 49.7764 Force max component initial, final = 28.7933 28.7933 Final line search alpha, max atom move = 2.58761e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001838 | 0.001838 | 0.001838 | 0.0 | 68.35 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.35 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.51 Other | | 0.0004117 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048 3.7028945 3.7028945 5378.3371 5400.2215 5353.33 5381.4598 3.7028945 0 1049 3.7028945 3.7028945 5378.3371 5400.2215 5353.33 5381.4598 3.7028945 0 Loop time of 0.00419593 on 1 procs for 1 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 = 3.70289453983 3.70289453983 3.70289453983 Force two-norm initial, final = 49.5024 49.5024 Force max component initial, final = 28.6963 28.6963 Final line search alpha, max atom move = 2.59635e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029111 | 0.0029111 | 0.0029111 | 0.0 | 69.38 Neigh | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 8.13 Comm | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.45 Other | | 0.0006976 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049 3.7370175 3.7370175 5351.0172 5387.4137 5303.5817 5362.0563 3.7370175 0 1050 3.7370175 3.7370175 5351.0172 5387.4137 5303.5817 5362.0563 3.7370175 0 Loop time of 0.00270891 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73701747928 3.73701747928 3.73701747928 Force two-norm initial, final = 49.2517 49.2517 Force max component initial, final = 28.6283 28.6283 Final line search alpha, max atom move = 2.60253e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 68.04 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.78 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004051 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050 3.7762302 3.7762302 5333.4597 5381.8454 5258.9368 5359.5968 3.7762302 0 1051 3.7762302 3.7762302 5333.4597 5381.8454 5258.9368 5359.5968 3.7762302 0 Loop time of 0.00311708 on 1 procs for 1 steps with 116 atoms 128.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77623015894 3.77623015894 3.77623015894 Force two-norm initial, final = 49.0915 49.0915 Force max component initial, final = 28.5987 28.5987 Final line search alpha, max atom move = 2.60522e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020521 | 0.0020521 | 0.0020521 | 0.0 | 65.83 Neigh | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 13.01 Comm | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.26 Other | | 0.000473 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 1052 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 Loop time of 0.00271988 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0416 49.0416 Force max component initial, final = 28.581 28.581 Final line search alpha, max atom move = 2.60683e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 68.02 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.44 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004218 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 1052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 1053 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 Loop time of 0.00283289 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.349 49.349 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019474 | 0.0019474 | 0.0019474 | 0.0 | 68.74 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.30 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.27 Other | | 0.0004256 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053 3.8169437 3.8169437 5345.0618 5373.7014 5248.2485 5413.2354 3.8169437 0 1054 3.8169437 3.8169437 5345.0618 5373.7014 5248.2485 5413.2354 3.8169437 0 Loop time of 0.00280809 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81694374251 3.81694374251 3.81694374251 Force two-norm initial, final = 49.2 49.2 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001941 | 0.001941 | 0.001941 | 0.0 | 69.12 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.15 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.42 Other | | 0.0004084 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054 3.8252187 3.8252187 5341.6254 5365.9994 5225.9489 5432.9277 3.8252187 0 1055 3.8252187 3.8252187 5341.6254 5365.9994 5225.9489 5432.9277 3.8252187 0 Loop time of 0.00261879 on 1 procs for 1 steps with 116 atoms 152.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82521868776 3.82521868776 3.82521868776 Force two-norm initial, final = 49.1706 49.1706 Force max component initial, final = 28.8701 28.8701 Final line search alpha, max atom move = 5.16145e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 67.61 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 10.68 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 6.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.45 Other | | 0.000397 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055 3.835564 3.835564 5336.2885 5347.2424 5205.3734 5456.2496 3.835564 0 1056 3.835564 3.835564 5336.2885 5347.2424 5205.3734 5456.2496 3.835564 0 Loop time of 0.00265217 on 1 procs for 1 steps with 116 atoms 150.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83556398436 3.83556398436 3.83556398436 Force two-norm initial, final = 49.1241 49.1241 Force max component initial, final = 28.994 28.994 Final line search alpha, max atom move = 5.13939e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 67.97 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.63 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004086 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056 3.8498419 3.8498419 5313.0594 5302.1598 5177.882 5459.1366 3.8498419 0 1057 3.8498419 3.8498419 5313.0594 5302.1598 5177.882 5459.1366 3.8498419 0 Loop time of 0.00264502 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8498418797 3.8498418797 3.8498418797 Force two-norm initial, final = 48.9127 48.9127 Force max component initial, final = 29.0094 29.0094 Final line search alpha, max atom move = 5.13667e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 68.05 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.71 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.46 Other | | 0.0003948 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057 3.8587906 3.8587906 5307.1728 5268.6826 5167.6362 5485.1996 3.8587906 0 1058 3.8587906 3.8587906 5307.1728 5268.6826 5167.6362 5485.1996 3.8587906 0 Loop time of 0.0027318 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85879057527 3.85879057527 3.85879057527 Force two-norm initial, final = 48.8623 48.8623 Force max component initial, final = 29.1479 29.1479 Final line search alpha, max atom move = 5.11226e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 68.55 Neigh | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 10.98 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004027 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058 3.8525568 3.8525568 5340.2503 5277.3484 5190.1677 5553.2348 3.8525568 0 1059 3.8525568 3.8525568 5340.2503 5277.3484 5190.1677 5553.2348 3.8525568 0 Loop time of 0.00262618 on 1 procs for 1 steps with 116 atoms 152.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85255684565 3.85255684565 3.85255684565 Force two-norm initial, final = 49.1723 49.1723 Force max component initial, final = 29.5094 29.5094 Final line search alpha, max atom move = 5.04963e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 67.93 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.67 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.43 Other | | 0.0004013 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059 3.8443919 3.8443919 5368.594 5289.5669 5212.7325 5603.4825 3.8443919 0 1060 3.8443919 3.8443919 5368.594 5289.5669 5212.7325 5603.4825 3.8443919 0 Loop time of 0.00438499 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 = 3.84439191869 3.84439191869 3.84439191869 Force two-norm initial, final = 49.4372 49.4372 Force max component initial, final = 29.7764 29.7764 Final line search alpha, max atom move = 5.00435e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002923 | 0.002923 | 0.002923 | 0.0 | 66.66 Neigh | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 10.62 Comm | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.34 Other | | 0.0007243 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060 3.8470732 3.8470732 5307.0837 5191.7979 5189.4439 5540.0094 3.8470732 0 1061 3.8470732 3.8470732 5307.0837 5191.7979 5189.4439 5540.0094 3.8470732 0 Loop time of 0.00448418 on 1 procs for 1 steps with 116 atoms 178.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84707324943 3.84707324943 3.84707324943 Force two-norm initial, final = 48.8699 48.8699 Force max component initial, final = 29.4391 29.4391 Final line search alpha, max atom move = 5.06169e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003006 | 0.003006 | 0.003006 | 0.0 | 67.04 Neigh | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 10.42 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.44 Other | | 0.0007417 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061 3.8447467 3.8447467 5356.244 5266.0069 5209.6042 5593.1208 3.8447467 0 1062 3.8447467 3.8447467 5356.244 5266.0069 5209.6042 5593.1208 3.8447467 0 Loop time of 0.0033071 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 = 3.84474666216 3.84474666216 3.84474666216 Force two-norm initial, final = 49.3236 49.3236 Force max component initial, final = 29.7214 29.7214 Final line search alpha, max atom move = 5.01362e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 64.72 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 13.86 Comm | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 6.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.27 Other | | 0.0004909 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 1062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062 3.8476993 3.8476993 5362.6818 5297.6752 5203.8079 5586.5622 3.8476993 0 1063 3.8476993 3.8476993 5362.6818 5297.6752 5203.8079 5586.5622 3.8476993 0 Loop time of 0.0026741 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84769934521 3.84769934521 3.84769934521 Force two-norm initial, final = 49.381 49.381 Force max component initial, final = 29.6865 29.6865 Final line search alpha, max atom move = 5.01951e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018253 | 0.0018253 | 0.0018253 | 0.0 | 68.26 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.48 Comm | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.61 Other | | 0.0004094 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 1063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063 3.8588052 3.8588052 5314.095 5266.6248 5171.6941 5503.9663 3.8588052 0 1064 3.8588052 3.8588052 5314.095 5266.6248 5171.6941 5503.9663 3.8588052 0 Loop time of 0.00263691 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85880524342 3.85880524342 3.85880524342 Force two-norm initial, final = 48.9278 48.9278 Force max component initial, final = 29.2476 29.2476 Final line search alpha, max atom move = 5.09483e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 67.91 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.89 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.49 Other | | 0.000391 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064 3.85397 3.85397 5305.6498 5285.7079 5170.2446 5460.9968 3.85397 0 1065 3.85397 3.85397 5305.6498 5285.7079 5170.2446 5460.9968 3.85397 0 Loop time of 0.00264788 on 1 procs for 1 steps with 116 atoms 151.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85396995761 3.85396995761 3.85396995761 Force two-norm initial, final = 48.8454 48.8454 Force max component initial, final = 29.0193 29.0193 Final line search alpha, max atom move = 5.13492e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 67.41 Neigh | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 11.68 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0003951 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065 3.8402634 3.8402634 5331.1535 5335.7987 5197.2739 5460.3879 3.8402634 0 1066 3.8402634 3.8402634 5331.1535 5335.7987 5197.2739 5460.3879 3.8402634 0 Loop time of 0.00358009 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84026339544 3.84026339544 3.84026339544 Force two-norm initial, final = 49.0778 49.0778 Force max component initial, final = 29.016 29.016 Final line search alpha, max atom move = 5.13549e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002434 | 0.002434 | 0.002434 | 0.0 | 67.99 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 8.10 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 7.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.41 Other | | 0.0005867 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066 3.8279081 3.8279081 5340.5588 5361.3653 5219.2671 5441.0439 3.8279081 0 1067 3.8279081 3.8279081 5340.5588 5361.3653 5219.2671 5441.0439 3.8279081 0 Loop time of 0.00309992 on 1 procs for 1 steps with 116 atoms 129.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82790814021 3.82790814021 3.82790814021 Force two-norm initial, final = 49.1616 49.1616 Force max component initial, final = 28.9132 28.9132 Final line search alpha, max atom move = 5.15375e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020046 | 0.0020046 | 0.0020046 | 0.0 | 64.67 Neigh | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 13.83 Comm | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.33 Other | | 0.0004838 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067 3.8202046 3.8202046 5342.7375 5371.224 5239.6585 5417.3299 3.8202046 0 1068 3.8202046 3.8202046 5342.7375 5371.224 5239.6585 5417.3299 3.8202046 0 Loop time of 0.00276303 on 1 procs for 1 steps with 116 atoms 144.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8202046382 3.8202046382 3.8202046382 Force two-norm initial, final = 49.1793 49.1793 Force max component initial, final = 28.7872 28.7872 Final line search alpha, max atom move = 2.58816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 67.75 Neigh | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 11.39 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004079 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068 3.8068653 3.8068653 5355.1155 5379.884 5270.5898 5414.8728 3.8068653 0 1069 3.8068653 3.8068653 5355.1155 5379.884 5270.5898 5414.8728 3.8068653 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80686530596 3.80686530596 3.80686530596 Force two-norm initial, final = 49.2916 49.2916 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 67.77 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.55 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004244 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069 3.7797664 3.7797664 5374.5767 5388.0546 5315.3338 5420.3418 3.7797664 0 1070 3.7797664 3.7797664 5374.5767 5388.0546 5315.3338 5420.3418 3.7797664 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77976637967 3.77976637967 3.77976637967 Force two-norm initial, final = 49.4691 49.4691 Force max component initial, final = 28.8032 28.8032 Final line search alpha, max atom move = 2.58672e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 69.00 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.18 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004079 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070 3.7447938 3.7447938 5389.7396 5395.8154 5354.2866 5419.1167 3.7447938 0 1071 3.7447938 3.7447938 5389.7396 5395.8154 5354.2866 5419.1167 3.7447938 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7447937982 3.7447937982 3.7447937982 Force two-norm initial, final = 49.6076 49.6076 Force max component initial, final = 28.7967 28.7967 Final line search alpha, max atom move = 2.5873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018852 | 0.0018852 | 0.0018852 | 0.0 | 68.66 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.38 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004079 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071 3.7091616 3.7091616 5395.8969 5402.4839 5378.0129 5407.194 3.7091616 0 1072 3.7091616 3.7091616 5395.8969 5402.4839 5378.0129 5407.194 3.7091616 0 Loop time of 0.00415611 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 = 3.70916164521 3.70916164521 3.70916164521 Force two-norm initial, final = 49.6638 49.6638 Force max component initial, final = 28.7334 28.7334 Final line search alpha, max atom move = 2.59301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028186 | 0.0028186 | 0.0028186 | 0.0 | 67.82 Neigh | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 8.11 Comm | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 6.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.48 Other | | 0.0007088 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072 3.6810136 3.6810136 5399.7114 5411.4235 5384.8013 5402.9095 3.6810136 0 1073 3.6810136 3.6810136 5399.7114 5411.4235 5384.8013 5402.9095 3.6810136 0 Loop time of 0.00453687 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 = 3.68101357503 3.68101357503 3.68101357503 Force two-norm initial, final = 49.6989 49.6989 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003047 | 0.003047 | 0.003047 | 0.0 | 67.16 Neigh | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 9.67 Comm | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 6.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.32 Other | | 0.000756 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073 3.6644595 3.6644595 5396.2895 5418.1518 5367.9275 5402.7893 3.6644595 0 1074 3.6644595 3.6644595 5396.2895 5418.1518 5367.9275 5402.7893 3.6644595 0 Loop time of 0.00379109 on 1 procs for 1 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 = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6677 49.6677 Force max component initial, final = 28.7916 28.7916 Final line search alpha, max atom move = 2.58776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025063 | 0.0025063 | 0.0025063 | 0.0 | 66.11 Neigh | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 12.14 Comm | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.26 Other | | 0.0005937 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074 3.6547046 3.6547046 5422.6135 5434.4514 5385.0884 5448.3008 3.6547046 0 1075 3.6547046 3.6547046 5422.6135 5434.4514 5385.0884 5448.3008 3.6547046 0 Loop time of 0.00408506 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 = 3.6547045775 3.6547045775 3.6547045775 Force two-norm initial, final = 49.9102 49.9102 Force max component initial, final = 28.9518 28.9518 Final line search alpha, max atom move = 2.57344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002857 | 0.002857 | 0.002857 | 0.0 | 69.94 Neigh | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 8.02 Comm | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.33 Other | | 0.0006685 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075 3.6412985 3.6412985 5433.6679 5438.9385 5394.9124 5467.1527 3.6412985 0 1076 3.6412985 3.6412985 5433.6679 5438.9385 5394.9124 5467.1527 3.6412985 0 Loop time of 0.00373912 on 1 procs for 1 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 = 3.64129850834 3.64129850834 3.64129850834 Force two-norm initial, final = 50.0121 50.0121 Force max component initial, final = 29.052 29.052 Final line search alpha, max atom move = 2.56457e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 66.29 Neigh | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 12.10 Comm | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.38 Other | | 0.0005853 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076 3.6290756 3.6290756 5422.3276 5424.1484 5400.2443 5442.5903 3.6290756 0 1077 3.6290756 3.6290756 5422.3276 5424.1484 5400.2443 5442.5903 3.6290756 0 Loop time of 0.00357199 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 = 3.62907555025 3.62907555025 3.62907555025 Force two-norm initial, final = 49.9072 49.9072 Force max component initial, final = 28.9215 28.9215 Final line search alpha, max atom move = 2.57614e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025055 | 0.0025055 | 0.0025055 | 0.0 | 70.14 Neigh | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 8.46 Comm | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.31 Other | | 0.0005593 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4373 Ave neighs/atom = 37.6983 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 : 1077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077 3.6289442 3.6289442 5399.2075 5395.1389 5404.7473 5397.7365 3.6289442 0 1078 3.6289442 3.6289442 5399.2075 5395.1389 5404.7473 5397.7365 3.6289442 0 Loop time of 0.00312781 on 1 procs for 1 steps with 116 atoms 127.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62894415692 3.62894415692 3.62894415692 Force two-norm initial, final = 49.6942 49.6942 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59418e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 66.07 Neigh | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 12.81 Comm | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.32 Other | | 0.000478 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078 3.6408968 3.6408968 5388.5545 5376.1833 5409.6917 5379.7885 3.6408968 0 1079 3.6408968 3.6408968 5388.5545 5376.1833 5409.6917 5379.7885 3.6408968 0 Loop time of 0.00278306 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6408968473 3.6408968473 3.6408968473 Force two-norm initial, final = 49.5963 49.5963 Force max component initial, final = 28.7466 28.7466 Final line search alpha, max atom move = 2.59181e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 68.13 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.13 Comm | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 6.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004191 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079 3.6554619 3.6554619 5393.3931 5372.7004 5415.7891 5391.6899 3.6554619 0 1080 3.6554619 3.6554619 5393.3931 5372.7004 5415.7891 5391.6899 3.6554619 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65546192213 3.65546192213 3.65546192213 Force two-norm initial, final = 49.6409 49.6409 Force max component initial, final = 28.779 28.779 Final line search alpha, max atom move = 2.58889e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 68.59 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.43 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004129 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080 3.6644595 3.6644595 5396.2895 5362.9926 5423.0867 5402.7893 3.6644595 0 1081 3.6644595 3.6644595 5396.2895 5362.9926 5423.0867 5402.7893 3.6644595 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6678 49.6678 Force max component initial, final = 28.8178 28.8178 Final line search alpha, max atom move = 2.58541e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 67.65 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.73 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004282 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081 3.6826772 3.6826772 5409.4573 5373.3485 5430.5757 5424.4478 3.6826772 0 1082 3.6826772 3.6826772 5409.4573 5373.3485 5430.5757 5424.4478 3.6826772 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6826772495 3.6826772495 3.6826772495 Force two-norm initial, final = 49.789 49.789 Force max component initial, final = 28.8576 28.8576 Final line search alpha, max atom move = 2.58184e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 68.22 Neigh | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 10.75 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.52 Other | | 0.0004058 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082 3.7019111 3.7019111 5337.6596 5235.5552 5436.4277 5340.9959 3.7019111 0 1083 3.7019111 3.7019111 5337.6596 5235.5552 5436.4277 5340.9959 3.7019111 0 Loop time of 0.00265789 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70191105092 3.70191105092 3.70191105092 Force two-norm initial, final = 49.1335 49.1335 Force max component initial, final = 28.8887 28.8887 Final line search alpha, max atom move = 5.15813e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 68.52 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.61 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.000386 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083 3.7129781 3.7129781 5334.1728 5222.1078 5441.4471 5338.9636 3.7129781 0 1084 3.7129781 3.7129781 5334.1728 5222.1078 5441.4471 5338.9636 3.7129781 0 Loop time of 0.00271702 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71297811397 3.71297811397 3.71297811397 Force two-norm initial, final = 49.1025 49.1025 Force max component initial, final = 28.9154 28.9154 Final line search alpha, max atom move = 5.15337e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 67.20 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.15 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004282 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084 3.7223339 3.7223339 5392.1114 5314.707 5444.8296 5416.7976 3.7223339 0 1085 3.7223339 3.7223339 5392.1114 5314.707 5444.8296 5416.7976 3.7223339 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72233389231 3.72233389231 3.72233389231 Force two-norm initial, final = 49.6315 49.6315 Force max component initial, final = 28.9334 28.9334 Final line search alpha, max atom move = 2.57508e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 67.67 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.54 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004253 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085 3.7240059 3.7240059 5403.4313 5332.5364 5445.344 5432.4134 3.7240059 0 1086 3.7240059 3.7240059 5403.4313 5332.5364 5445.344 5432.4134 3.7240059 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72400593867 3.72400593867 3.72400593867 Force two-norm initial, final = 49.7352 49.7352 Force max component initial, final = 28.9361 28.9361 Final line search alpha, max atom move = 2.57484e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 68.76 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.28 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004039 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086 3.7165367 3.7165367 5354.1955 5254.1823 5442.8504 5365.5539 3.7165367 0 1087 3.7165367 3.7165367 5354.1955 5254.1823 5442.8504 5365.5539 3.7165367 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71653667829 3.71653667829 3.71653667829 Force two-norm initial, final = 49.285 49.285 Force max component initial, final = 28.9228 28.9228 Final line search alpha, max atom move = 2.57602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 68.94 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.21 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004113 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087 3.7056628 3.7056628 5324.5306 5210.2031 5438.1603 5325.2285 3.7056628 0 1088 3.7056628 3.7056628 5324.5306 5210.2031 5438.1603 5325.2285 3.7056628 0 Loop time of 0.00264502 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70566280668 3.70566280668 3.70566280668 Force two-norm initial, final = 49.0144 49.0144 Force max component initial, final = 28.8979 28.8979 Final line search alpha, max atom move = 5.15648e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 67.16 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.65 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.44 Other | | 0.0004232 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088 3.6904644 3.6904644 5391.2679 5336.6966 5432.7197 5404.3873 3.6904644 0 1089 3.6904644 3.6904644 5391.2679 5336.6966 5432.7197 5404.3873 3.6904644 0 Loop time of 0.00268102 on 1 procs for 1 steps with 116 atoms 149.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69046439988 3.69046439988 3.69046439988 Force two-norm initial, final = 49.6224 49.6224 Force max component initial, final = 28.869 28.869 Final line search alpha, max atom move = 2.58082e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 68.06 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.55 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004122 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089 3.6681792 3.6681792 5412.9767 5388.6245 5425.7338 5424.5717 3.6681792 0 1090 3.6681792 3.6681792 5412.9767 5388.6245 5425.7338 5424.5717 3.6681792 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66817920985 3.66817920985 3.66817920985 Force two-norm initial, final = 49.8211 49.8211 Force max component initial, final = 28.8319 28.8319 Final line search alpha, max atom move = 2.58415e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 68.54 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.21 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004182 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090 3.6594291 3.6594291 5395.7226 5371.9502 5418.1584 5397.0592 3.6594291 0 1091 3.6594291 3.6594291 5395.7226 5371.9502 5418.1584 5397.0592 3.6594291 0 Loop time of 0.00393701 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 = 3.6594290902 3.6594290902 3.6594290902 Force two-norm initial, final = 49.6624 49.6624 Force max component initial, final = 28.7916 28.7916 Final line search alpha, max atom move = 2.58776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027499 | 0.0027499 | 0.0027499 | 0.0 | 69.85 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 7.06 Comm | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.33 Other | | 0.0006809 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091 3.6459285 3.6459285 5388.7085 5373.6229 5411.4958 5381.0068 3.6459285 0 1092 3.6459285 3.6459285 5388.7085 5373.6229 5411.4958 5381.0068 3.6459285 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6459284563 3.6459284563 3.6459284563 Force two-norm initial, final = 49.5977 49.5977 Force max component initial, final = 28.7562 28.7562 Final line search alpha, max atom move = 2.59095e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 67.89 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.30 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.62 Other | | 0.000421 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092 3.632038 3.632038 5394.088 5387.2598 5406.4066 5388.5977 3.632038 0 1093 3.632038 3.632038 5394.088 5387.2598 5406.4066 5388.5977 3.632038 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63203804006 3.63203804006 3.63203804006 Force two-norm initial, final = 49.6471 49.6471 Force max component initial, final = 28.7292 28.7292 Final line search alpha, max atom move = 2.59338e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 68.23 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.39 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004139 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093 3.6272165 3.6272165 5413.962 5414.3387 5401.6599 5425.8873 3.6272165 0 1094 3.6272165 3.6272165 5413.962 5414.3387 5401.6599 5425.8873 3.6272165 0 Loop time of 0.00295091 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62721650579 3.62721650579 3.62721650579 Force two-norm initial, final = 49.83 49.83 Force max component initial, final = 28.8327 28.8327 Final line search alpha, max atom move = 2.58407e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 66.95 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 9.77 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.41 Other | | 0.000515 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094 3.636597 3.636597 5432.3894 5436.3294 5397.1264 5463.7125 3.636597 0 1095 3.636597 3.636597 5432.3894 5436.3294 5397.1264 5463.7125 3.636597 0 Loop time of 0.0027709 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63659704465 3.63659704465 3.63659704465 Force two-norm initial, final = 50.0002 50.0002 Force max component initial, final = 29.0337 29.0337 Final line search alpha, max atom move = 2.56618e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 68.50 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.29 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004251 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095 3.6506501 3.6506501 5428.7635 5437.8908 5388.9243 5459.4753 3.6506501 0 1096 3.6506501 3.6506501 5428.7635 5437.8908 5388.9243 5459.4753 3.6506501 0 Loop time of 0.00263309 on 1 procs for 1 steps with 116 atoms 151.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65065005011 3.65065005011 3.65065005011 Force two-norm initial, final = 49.9669 49.9669 Force max component initial, final = 29.0112 29.0112 Final line search alpha, max atom move = 2.56818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 68.12 Neigh | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 10.29 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.46 Other | | 0.0004046 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096 3.6612879 3.6612879 5406.3434 5424.0697 5376.7322 5418.2283 3.6612879 0 1097 3.6612879 3.6612879 5406.3434 5424.0697 5376.7322 5418.2283 3.6612879 0 Loop time of 0.00440311 on 1 procs for 1 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 = 3.6612878888 3.6612878888 3.6612878888 Force two-norm initial, final = 49.7602 49.7602 Force max component initial, final = 28.823 28.823 Final line search alpha, max atom move = 2.58494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029585 | 0.0029585 | 0.0029585 | 0.0 | 67.19 Neigh | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 9.08 Comm | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 6.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007553 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097 3.6741385 3.6741385 5399.9204 5414.3127 5382.243 5403.2056 3.6741385 0 1098 3.6741385 3.6741385 5399.9204 5414.3127 5382.243 5403.2056 3.6741385 0 Loop time of 0.00448513 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 = 3.67413846306 3.67413846306 3.67413846306 Force two-norm initial, final = 49.7008 49.7008 Force max component initial, final = 28.7712 28.7712 Final line search alpha, max atom move = 2.5896e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003015 | 0.003015 | 0.003015 | 0.0 | 67.22 Neigh | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 9.95 Comm | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.34 Other | | 0.0007474 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098 3.6985283 3.6985283 5396.7932 5404.9252 5382.2456 5403.2087 3.6985283 0 1099 3.6985283 3.6985283 5396.7932 5404.9252 5382.2456 5403.2087 3.6985283 0 Loop time of 0.00461197 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 = 3.69852833654 3.69852833654 3.69852833654 Force two-norm initial, final = 49.672 49.672 Force max component initial, final = 28.7213 28.7213 Final line search alpha, max atom move = 2.5941e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030961 | 0.0030961 | 0.0030961 | 0.0 | 67.13 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 10.28 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.48 Other | | 0.0007701 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099 3.7326744 3.7326744 5392.9616 5398.2684 5364.1608 5416.4555 3.7326744 0 1100 3.7326744 3.7326744 5392.9616 5398.2684 5364.1608 5416.4555 3.7326744 0 Loop time of 0.00454497 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 = 3.73267439498 3.73267439498 3.73267439498 Force two-norm initial, final = 49.637 49.637 Force max component initial, final = 28.7826 28.7826 Final line search alpha, max atom move = 2.58857e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 66.67 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 9.97 Comm | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.36 Other | | 0.0007894 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100 3.768509 3.768509 5380.1345 5390.435 5329.4648 5420.5036 3.768509 0 1101 3.768509 3.768509 5380.1345 5390.435 5329.4648 5420.5036 3.768509 0 Loop time of 0.0045321 on 1 procs for 1 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 = 3.7685089971 3.7685089971 3.7685089971 Force two-norm initial, final = 49.5198 49.5198 Force max component initial, final = 28.8041 28.8041 Final line search alpha, max atom move = 2.58664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030172 | 0.0030172 | 0.0030172 | 0.0 | 66.57 Neigh | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 9.51 Comm | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 6.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007904 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 1102 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 Loop time of 0.00455379 on 1 procs for 1 steps with 116 atoms 175.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.349 49.349 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030267 | 0.0030267 | 0.0030267 | 0.0 | 66.47 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 9.86 Comm | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.29 Other | | 0.0008101 | | | 17.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 1103 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 Loop time of 0.00461316 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 = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7439 49.7439 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030608 | 0.0030608 | 0.0030608 | 0.0 | 66.35 Neigh | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 10.52 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.40 Other | | 0.0007913 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103 3.7942078 3.7942078 5392.2794 5378.4059 5322.7628 5475.6696 3.7942078 0 1104 3.7942078 3.7942078 5392.2794 5378.4059 5322.7628 5475.6696 3.7942078 0 Loop time of 0.00449491 on 1 procs for 1 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 = 3.79420782624 3.79420782624 3.79420782624 Force two-norm initial, final = 49.6338 49.6338 Force max component initial, final = 29.0972 29.0972 Final line search alpha, max atom move = 2.56058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 67.37 Neigh | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 9.88 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.34 Other | | 0.0007567 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104 3.8064963 3.8064963 5383.0262 5371.9386 5285.0737 5492.0665 3.8064963 0 1105 3.8064963 3.8064963 5383.0262 5371.9386 5285.0737 5492.0665 3.8064963 0 Loop time of 0.00460601 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 = 3.80649629057 3.80649629057 3.80649629057 Force two-norm initial, final = 49.5514 49.5514 Force max component initial, final = 29.1844 29.1844 Final line search alpha, max atom move = 2.55294e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030575 | 0.0030575 | 0.0030575 | 0.0 | 66.38 Neigh | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 10.14 Comm | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.0008113 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105 3.8248405 3.8248405 5377.0952 5361.7476 5251.4615 5518.0766 3.8248405 0 1106 3.8248405 3.8248405 5377.0952 5361.7476 5251.4615 5518.0766 3.8248405 0 Loop time of 0.00355792 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82484048849 3.82484048849 3.82484048849 Force two-norm initial, final = 49.501 49.501 Force max component initial, final = 29.3226 29.3226 Final line search alpha, max atom move = 5.0818e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023384 | 0.0023384 | 0.0023384 | 0.0 | 65.72 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 12.62 Comm | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.32 Other | | 0.0005586 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106 3.8453302 3.8453302 5353.7319 5325.2458 5214.0642 5521.8856 3.8453302 0 1107 3.8453302 3.8453302 5353.7319 5325.2458 5214.0642 5521.8856 3.8453302 0 Loop time of 0.00265288 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84533019427 3.84533019427 3.84533019427 Force two-norm initial, final = 49.2896 49.2896 Force max component initial, final = 29.3428 29.3428 Final line search alpha, max atom move = 5.0783e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 67.54 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.86 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004177 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107 3.8588052 3.8588052 5314.095 5262.5552 5175.7636 5503.9663 3.8588052 0 1108 3.8588052 3.8588052 5314.095 5262.5552 5175.7636 5503.9663 3.8588052 0 Loop time of 0.00264883 on 1 procs for 1 steps with 116 atoms 151.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85880524342 3.85880524342 3.85880524342 Force two-norm initial, final = 48.9275 48.9275 Force max component initial, final = 29.2476 29.2476 Final line search alpha, max atom move = 5.09483e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 67.79 Neigh | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 11.04 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003948 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108 3.8568965 3.8568965 5304.7226 5227.4632 5166.2818 5520.4228 3.8568965 0 1109 3.8568965 3.8568965 5304.7226 5227.4632 5166.2818 5520.4228 3.8568965 0 Loop time of 0.00265288 on 1 procs for 1 steps with 116 atoms 150.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8568965487 3.8568965487 3.8568965487 Force two-norm initial, final = 48.8453 48.8453 Force max component initial, final = 29.335 29.335 Final line search alpha, max atom move = 5.07964e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 67.81 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.82 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004063 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109 3.8415602 3.8415602 5355.5345 5271.7534 5192.5519 5602.2981 3.8415602 0 1110 3.8415602 3.8415602 5355.5345 5271.7534 5192.5519 5602.2981 3.8415602 0 Loop time of 0.00356317 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 = 3.84156023029 3.84156023029 3.84156023029 Force two-norm initial, final = 49.3196 49.3196 Force max component initial, final = 29.7701 29.7701 Final line search alpha, max atom move = 5.00541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 69.83 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 7.86 Comm | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.36 Other | | 0.0005808 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110 3.8323963 3.8323963 5366.1073 5272.5868 5198.1058 5627.6292 3.8323963 0 1111 3.8323963 3.8323963 5366.1073 5272.5868 5198.1058 5627.6292 3.8323963 0 Loop time of 0.00445104 on 1 procs for 1 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 = 3.83239633862 3.83239633862 3.83239633862 Force two-norm initial, final = 49.42 49.42 Force max component initial, final = 29.9047 29.9047 Final line search alpha, max atom move = 4.98288e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029523 | 0.0029523 | 0.0029523 | 0.0 | 66.33 Neigh | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 10.67 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.0007639 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111 3.8382189 3.8382189 5367.1724 5281.1041 5198.4928 5621.9204 3.8382189 0 1112 3.8382189 3.8382189 5367.1724 5281.1041 5198.4928 5621.9204 3.8382189 0 Loop time of 0.00417185 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 = 3.83821888542 3.83821888542 3.83821888542 Force two-norm initial, final = 49.4285 49.4285 Force max component initial, final = 29.8744 29.8744 Final line search alpha, max atom move = 4.98794e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027637 | 0.0027637 | 0.0027637 | 0.0 | 66.25 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 10.86 Comm | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.32 Other | | 0.0007081 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 1112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112 3.8514327 3.8514327 5306.9028 5220.7735 5169.0628 5530.872 3.8514327 0 1113 3.8514327 3.8514327 5306.9028 5220.7735 5169.0628 5530.872 3.8514327 0 Loop time of 0.0026319 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8514327083 3.8514327083 3.8514327083 Force two-norm initial, final = 48.8668 48.8668 Force max component initial, final = 29.3906 29.3906 Final line search alpha, max atom move = 5.07005e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017793 | 0.0017793 | 0.0017793 | 0.0 | 67.61 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 11.10 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.34 Other | | 0.0004029 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113 3.86027 3.86027 5306.8281 5246.4563 5169.0408 5504.9871 3.86027 0 1114 3.86027 3.86027 5306.8281 5246.4563 5169.0408 5504.9871 3.86027 0 Loop time of 0.00403094 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 = 3.8602700433 3.8602700433 3.8602700433 Force two-norm initial, final = 48.8619 48.8619 Force max component initial, final = 29.253 29.253 Final line search alpha, max atom move = 5.09389e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 67.87 Neigh | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 8.64 Comm | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.35 Other | | 0.0007131 | | | 17.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114 3.8510601 3.8510601 5340.406 5305.3077 5199.9701 5515.9402 3.8510601 0 1115 3.8510601 3.8510601 5340.406 5305.3077 5199.9701 5515.9402 3.8510601 0 Loop time of 0.00264907 on 1 procs for 1 steps with 116 atoms 151.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85106005385 3.85106005385 3.85106005385 Force two-norm initial, final = 49.1679 49.1679 Force max component initial, final = 29.3112 29.3112 Final line search alpha, max atom move = 5.08377e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 67.95 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.76 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004034 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115 3.8318439 3.8318439 5371.6885 5353.001 5239.638 5522.4266 3.8318439 0 1116 3.8318439 3.8318439 5371.6885 5353.001 5239.638 5522.4266 3.8318439 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83184385353 3.83184385353 3.83184385353 Force two-norm initial, final = 49.4525 49.4525 Force max component initial, final = 29.3457 29.3457 Final line search alpha, max atom move = 5.0778e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 67.32 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.87 Comm | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 6.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.51 Other | | 0.000402 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116 3.811911 3.811911 5382.307 5370.7281 5273.9515 5502.2415 3.811911 0 1117 3.811911 3.811911 5382.307 5370.7281 5273.9515 5502.2415 3.811911 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81191101256 3.81191101256 3.81191101256 Force two-norm initial, final = 49.5461 49.5461 Force max component initial, final = 29.2384 29.2384 Final line search alpha, max atom move = 2.54821e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 68.99 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.03 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004203 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117 3.7979777 3.7979777 5388.6419 5375.9489 5310.5076 5479.4692 3.7979777 0 1118 3.7979777 3.7979777 5388.6419 5375.9489 5310.5076 5479.4692 3.7979777 0 Loop time of 0.00362396 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979776647 3.7979776647 3.7979776647 Force two-norm initial, final = 49.6011 49.6011 Force max component initial, final = 29.1174 29.1174 Final line search alpha, max atom move = 2.5588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026786 | 0.0026786 | 0.0026786 | 0.0 | 73.91 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 8.03 Comm | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 4.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.37 Other | | 0.0004735 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118 3.7857558 3.7857558 5400.8809 5384.3284 5345.0092 5473.3051 3.7857558 0 1119 3.7857558 3.7857558 5400.8809 5384.3284 5345.0092 5473.3051 3.7857558 0 Loop time of 0.00309801 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78575583383 3.78575583383 3.78575583383 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002125 | 0.002125 | 0.002125 | 0.0 | 68.59 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 9.20 Comm | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.35 Other | | 0.000499 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119 3.7666552 3.7666552 5409.1885 5393.323 5370.3419 5463.9005 3.7666552 0 1120 3.7666552 3.7666552 5409.1885 5393.323 5370.3419 5463.9005 3.7666552 0 Loop time of 0.00356412 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76665521208 3.76665521208 3.76665521208 Force two-norm initial, final = 49.7874 49.7874 Force max component initial, final = 29.0347 29.0347 Final line search alpha, max atom move = 2.5661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 65.03 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 13.41 Comm | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.28 Other | | 0.0005555 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120 3.7394393 3.7394393 5409.1767 5400.6606 5382.5185 5444.3509 3.7394393 0 1121 3.7394393 3.7394393 5409.1767 5400.6606 5382.5185 5444.3509 3.7394393 0 Loop time of 0.00278306 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73943928864 3.73943928864 3.73943928864 Force two-norm initial, final = 49.7865 49.7865 Force max component initial, final = 28.9308 28.9308 Final line search alpha, max atom move = 2.57531e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 67.93 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 10.67 Comm | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 6.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.000411 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121 3.7087229 3.7087229 5397.16 5403.9941 5376.1267 5411.3592 3.7087229 0 1122 3.7087229 3.7087229 5397.16 5403.9941 5376.1267 5411.3592 3.7087229 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70872288789 3.70872288789 3.70872288789 Force two-norm initial, final = 49.6755 49.6755 Force max component initial, final = 28.7555 28.7555 Final line search alpha, max atom move = 2.59101e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 68.71 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.46 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.000411 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122 3.6837129 3.6837129 5383.6486 5405.8994 5362.4025 5382.6438 3.6837129 0 1123 3.6837129 3.6837129 5383.6486 5405.8994 5362.4025 5382.6438 3.6837129 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68371287815 3.68371287815 3.68371287815 Force two-norm initial, final = 49.5512 49.5512 Force max component initial, final = 28.7265 28.7265 Final line search alpha, max atom move = 2.59363e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 68.60 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.48 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.46 Other | | 0.0004091 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123 3.6649945 3.6649945 5391.0492 5415.065 5368.3338 5389.7488 3.6649945 0 1124 3.6649945 3.6649945 5391.0492 5415.065 5368.3338 5389.7488 3.6649945 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66499447642 3.66499447642 3.66499447642 Force two-norm initial, final = 49.6194 49.6194 Force max component initial, final = 28.7752 28.7752 Final line search alpha, max atom move = 2.58924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 68.80 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.35 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004091 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124 3.6481568 3.6481568 5408.2396 5428.1509 5377.7166 5418.8513 3.6481568 0 1125 3.6481568 3.6481568 5408.2396 5428.1509 5377.7166 5418.8513 3.6481568 0 Loop time of 0.00276113 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7777 49.7777 Force max component initial, final = 28.8447 28.8447 Final line search alpha, max atom move = 2.583e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 67.78 Neigh | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 11.11 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004146 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125 3.6290756 3.6290756 5422.3276 5435.1304 5389.2622 5442.5903 3.6290756 0 1126 3.6290756 3.6290756 5422.3276 5435.1304 5389.2622 5442.5903 3.6290756 0 Loop time of 0.00294805 on 1 procs for 1 steps with 116 atoms 135.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62907555025 3.62907555025 3.62907555025 Force two-norm initial, final = 49.9074 49.9074 Force max component initial, final = 28.9215 28.9215 Final line search alpha, max atom move = 2.57614e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002049 | 0.002049 | 0.002049 | 0.0 | 69.50 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 9.53 Comm | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.30 Other | | 0.0004454 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 1126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126 3.6140492 3.6140492 5419.1187 5424.0554 5400.3249 5432.9759 3.6140492 0 1127 3.6140492 3.6140492 5419.1187 5424.0554 5400.3249 5432.9759 3.6140492 0 Loop time of 0.00452995 on 1 procs for 1 steps with 116 atoms 176.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61404916095 3.61404916095 3.61404916095 Force two-norm initial, final = 49.8776 49.8776 Force max component initial, final = 28.8704 28.8704 Final line search alpha, max atom move = 2.5807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030241 | 0.0030241 | 0.0030241 | 0.0 | 66.76 Neigh | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 10.18 Comm | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.43 Other | | 0.0007803 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4373 Ave neighs/atom = 37.6983 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 : 1127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127 3.6139345 3.6139345 5403.5646 5396.8604 5411.2317 5402.6018 3.6139345 0 1128 3.6139345 3.6139345 5403.5646 5396.8604 5411.2317 5402.6018 3.6139345 0 Loop time of 0.00455499 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 = 3.6139345012 3.6139345012 3.6139345012 Force two-norm initial, final = 49.7343 49.7343 Force max component initial, final = 28.7548 28.7548 Final line search alpha, max atom move = 2.59107e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030668 | 0.0030668 | 0.0030668 | 0.0 | 67.33 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 9.95 Comm | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007575 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128 3.6289442 3.6289442 5399.2075 5378.0788 5421.8073 5397.7365 3.6289442 0 1129 3.6289442 3.6289442 5399.2075 5378.0788 5421.8073 5397.7365 3.6289442 0 Loop time of 0.00451517 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 = 3.62894415692 3.62894415692 3.62894415692 Force two-norm initial, final = 49.6944 49.6944 Force max component initial, final = 28.811 28.811 Final line search alpha, max atom move = 2.58602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029821 | 0.0029821 | 0.0029821 | 0.0 | 66.05 Neigh | 0.000489 | 0.000489 | 0.000489 | 0.0 | 10.83 Comm | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.34 Other | | 0.0007846 | | | 17.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129 3.6481568 3.6481568 5408.2396 5374.2689 5431.5986 5418.8513 3.6481568 0 1130 3.6481568 3.6481568 5408.2396 5374.2689 5431.5986 5418.8513 3.6481568 0 Loop time of 0.00278187 on 1 procs for 1 steps with 116 atoms 143.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7778 49.7778 Force max component initial, final = 28.863 28.863 Final line search alpha, max atom move = 2.58136e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018427 | 0.0018427 | 0.0018427 | 0.0 | 66.24 Neigh | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 12.37 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.50 Other | | 0.0004163 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130 3.6615004 3.6615004 5415.1936 5368.1969 5440.6857 5436.6982 3.6615004 0 1131 3.6615004 3.6615004 5415.1936 5368.1969 5440.6857 5436.6982 3.6615004 0 Loop time of 0.00301886 on 1 procs for 1 steps with 116 atoms 132.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66150035864 3.66150035864 3.66150035864 Force two-norm initial, final = 49.8422 49.8422 Force max component initial, final = 28.9113 28.9113 Final line search alpha, max atom move = 2.57704e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019674 | 0.0019674 | 0.0019674 | 0.0 | 65.17 Neigh | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 12.75 Comm | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 6.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.36 Other | | 0.0004687 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131 3.684437 3.684437 5425.6795 5371.8358 5448.8907 5456.3119 3.684437 0 1132 3.684437 3.684437 5425.6795 5371.8358 5448.8907 5456.3119 3.684437 0 Loop time of 0.00416589 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 = 3.68443699048 3.68443699048 3.68443699048 Force two-norm initial, final = 49.939 49.939 Force max component initial, final = 28.9944 28.9944 Final line search alpha, max atom move = 2.56966e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028229 | 0.0028229 | 0.0028229 | 0.0 | 67.76 Neigh | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 8.66 Comm | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 6.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.46 Other | | 0.0006959 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132 3.7049767 3.7049767 5352.0875 5231.9028 5454.381 5369.9786 3.7049767 0 1133 3.7049767 3.7049767 5352.0875 5231.9028 5454.381 5369.9786 3.7049767 0 Loop time of 0.00405502 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 = 3.70497665286 3.70497665286 3.70497665286 Force two-norm initial, final = 49.2677 49.2677 Force max component initial, final = 28.9841 28.9841 Final line search alpha, max atom move = 5.14115e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026715 | 0.0026715 | 0.0026715 | 0.0 | 65.88 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 11.10 Comm | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.35 Other | | 0.0006874 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133 3.7156183 3.7156183 5350.7687 5224.2836 5458.1946 5369.8279 3.7156183 0 1134 3.7156183 3.7156183 5350.7687 5224.2836 5458.1946 5369.8279 3.7156183 0 Loop time of 0.00458002 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 = 3.71561829456 3.71561829456 3.71561829456 Force two-norm initial, final = 49.2563 49.2563 Force max component initial, final = 29.0044 29.0044 Final line search alpha, max atom move = 5.13756e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032134 | 0.0032134 | 0.0032134 | 0.0 | 70.16 Neigh | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 9.52 Comm | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 4.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.31 Other | | 0.000689 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134 3.7246356 3.7246356 5408.0623 5317.178 5460.4871 5446.5217 3.7246356 0 1135 3.7246356 3.7246356 5408.0623 5317.178 5460.4871 5446.5217 3.7246356 0 Loop time of 0.00271416 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72463557709 3.72463557709 3.72463557709 Force two-norm initial, final = 49.7792 49.7792 Force max component initial, final = 29.0166 29.0166 Final line search alpha, max atom move = 2.5677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 68.37 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.32 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004156 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135 3.7262808 3.7262808 5418.9448 5334.4835 5460.8269 5461.5241 3.7262808 0 1136 3.7262808 3.7262808 5418.9448 5334.4835 5460.8269 5461.5241 3.7262808 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72628084248 3.72628084248 3.72628084248 Force two-norm initial, final = 49.8788 49.8788 Force max component initial, final = 29.0221 29.0221 Final line search alpha, max atom move = 2.56721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001842 | 0.001842 | 0.001842 | 0.0 | 67.92 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 10.95 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004075 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136 3.7190264 3.7190264 5371.509 5258.1353 5459.1607 5397.231 3.7190264 0 1137 3.7190264 3.7190264 5371.509 5258.1353 5459.1607 5397.231 3.7190264 0 Loop time of 0.00348687 on 1 procs for 1 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 = 3.71902636229 3.71902636229 3.71902636229 Force two-norm initial, final = 49.4453 49.4453 Force max component initial, final = 29.0095 29.0095 Final line search alpha, max atom move = 2.56832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024776 | 0.0024776 | 0.0024776 | 0.0 | 71.06 Neigh | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 11.33 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.22 Other | | 0.0004392 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137 3.7086653 3.7086653 5339.7221 5208.499 5455.8099 5354.8576 3.7086653 0 1138 3.7086653 3.7086653 5339.7221 5208.499 5455.8099 5354.8576 3.7086653 0 Loop time of 0.00440192 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 = 3.70866527239 3.70866527239 3.70866527239 Force two-norm initial, final = 49.1555 49.1555 Force max component initial, final = 28.9917 28.9917 Final line search alpha, max atom move = 5.1398e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029268 | 0.0029268 | 0.0029268 | 0.0 | 66.49 Neigh | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 10.63 Comm | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.30 Other | | 0.0007541 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138 3.6930256 3.6930256 5406.0703 5332.8137 5450.9887 5434.4086 3.6930256 0 1139 3.6930256 3.6930256 5406.0703 5332.8137 5450.9887 5434.4086 3.6930256 0 Loop time of 0.00429511 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 = 3.69302560084 3.69302560084 3.69302560084 Force two-norm initial, final = 49.7596 49.7596 Force max component initial, final = 28.9661 28.9661 Final line search alpha, max atom move = 2.57217e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 66.97 Neigh | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 10.62 Comm | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.42 Other | | 0.0007119 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139 3.6671106 3.6671106 5431.2565 5391.6198 5443.7561 5458.3936 3.6671106 0 1140 3.6671106 3.6671106 5431.2565 5391.6198 5443.7561 5458.3936 3.6671106 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66711059413 3.66711059413 3.66711059413 Force two-norm initial, final = 49.9898 49.9898 Force max component initial, final = 29.0054 29.0054 Final line search alpha, max atom move = 2.56868e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001895 | 0.001895 | 0.001895 | 0.0 | 68.71 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.29 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004089 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140 3.6536189 3.6536189 5411.2299 5373.4647 5434.5573 5425.6676 3.6536189 0 1141 3.6536189 3.6536189 5411.2299 5373.4647 5434.5573 5425.6676 3.6536189 0 Loop time of 0.0027051 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65361885518 3.65361885518 3.65361885518 Force two-norm initial, final = 49.8054 49.8054 Force max component initial, final = 28.8788 28.8788 Final line search alpha, max atom move = 2.57995e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 68.16 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.50 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004168 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141 3.6354759 3.6354759 5401.1085 5375.3315 5425.2044 5402.7895 3.6354759 0 1142 3.6354759 3.6354759 5401.1085 5375.3315 5425.2044 5402.7895 3.6354759 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63547593979 3.63547593979 3.63547593979 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 28.8291 28.8291 Final line search alpha, max atom move = 2.5844e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 66.73 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 10.23 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004635 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142 3.6177439 3.6177439 5400.5526 5389.1384 5414.8097 5397.7098 3.6177439 0 1143 3.6177439 3.6177439 5400.5526 5389.1384 5414.8097 5397.7098 3.6177439 0 Loop time of 0.00365615 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 = 3.61774385683 3.61774385683 3.61774385683 Force two-norm initial, final = 49.7066 49.7066 Force max component initial, final = 28.7738 28.7738 Final line search alpha, max atom move = 2.58936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025685 | 0.0025685 | 0.0025685 | 0.0 | 70.25 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 7.57 Comm | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.44 Other | | 0.000597 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143 3.6118567 3.6118567 5413.8406 5415.4289 5403.9836 5422.1094 3.6118567 0 1144 3.6118567 3.6118567 5413.8406 5415.4289 5403.9836 5422.1094 3.6118567 0 Loop time of 0.00316191 on 1 procs for 1 steps with 116 atoms 126.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61185673848 3.61185673848 3.61185673848 Force two-norm initial, final = 49.8289 49.8289 Force max component initial, final = 28.8126 28.8126 Final line search alpha, max atom move = 2.58587e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 64.21 Neigh | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 12.62 Comm | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 6.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.24 Other | | 0.0005128 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144 3.6231213 3.6231213 5423.2617 5433.688 5392.951 5443.1461 3.6231213 0 1145 3.6231213 3.6231213 5423.2617 5433.688 5392.951 5443.1461 3.6231213 0 Loop time of 0.00512314 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 = 3.62312133331 3.62312133331 3.62312133331 Force two-norm initial, final = 49.9159 49.9159 Force max component initial, final = 28.9244 28.9244 Final line search alpha, max atom move = 2.57588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033865 | 0.0033865 | 0.0033865 | 0.0 | 66.10 Neigh | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 8.14 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 11.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.37 Other | | 0.0007303 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145 3.6419195 3.6419195 5414.4205 5432.0848 5381.4735 5429.7032 3.6419195 0 1146 3.6419195 3.6419195 5414.4205 5432.0848 5381.4735 5429.7032 3.6419195 0 Loop time of 0.004421 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 = 3.64191949961 3.64191949961 3.64191949961 Force two-norm initial, final = 49.8346 49.8346 Force max component initial, final = 28.8656 28.8656 Final line search alpha, max atom move = 2.58113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 65.62 Neigh | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 10.93 Comm | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.25 Other | | 0.0007694 | | | 17.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146 3.6594291 3.6594291 5395.7226 5418.9965 5371.1121 5397.0592 3.6594291 0 1147 3.6594291 3.6594291 5395.7226 5418.9965 5371.1121 5397.0592 3.6594291 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6594290902 3.6594290902 3.6594290902 Force two-norm initial, final = 49.6624 49.6624 Force max component initial, final = 28.7961 28.7961 Final line search alpha, max atom move = 2.58736e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 68.05 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 10.84 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.49 Other | | 0.0004048 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147 3.677032 3.677032 5384.9846 5408.4943 5363.9581 5382.5013 3.677032 0 1148 3.677032 3.677032 5384.9846 5408.4943 5363.9581 5382.5013 3.677032 0 Loop time of 0.00267315 on 1 procs for 1 steps with 116 atoms 149.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67703201697 3.67703201697 3.67703201697 Force two-norm initial, final = 49.5635 49.5635 Force max component initial, final = 28.7403 28.7403 Final line search alpha, max atom move = 2.59238e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 68.08 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.62 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.28 Other | | 0.0004067 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148 3.699263 3.699263 5389.835 5403.7228 5368.9651 5396.817 3.699263 0 1149 3.699263 3.699263 5389.835 5403.7228 5368.9651 5396.817 3.699263 0 Loop time of 0.00278211 on 1 procs for 1 steps with 116 atoms 143.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69926304284 3.69926304284 3.69926304284 Force two-norm initial, final = 49.6081 49.6081 Force max component initial, final = 28.7149 28.7149 Final line search alpha, max atom move = 2.59467e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018585 | 0.0018585 | 0.0018585 | 0.0 | 66.80 Neigh | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 11.10 Comm | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 6.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004106 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149 3.7292134 3.7292134 5406.6856 5402.3471 5382.71 5434.9997 3.7292134 0 1150 3.7292134 3.7292134 5406.6856 5402.3471 5382.71 5434.9997 3.7292134 0 Loop time of 0.00272083 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72921339691 3.72921339691 3.72921339691 Force two-norm initial, final = 49.7634 49.7634 Force max component initial, final = 28.8811 28.8811 Final line search alpha, max atom move = 2.57974e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 67.65 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.03 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.46 Other | | 0.0004432 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150 3.7583597 3.7583597 5410.297 5396.063 5376.1444 5458.6836 3.7583597 0 1151 3.7583597 3.7583597 5410.297 5396.063 5376.1444 5458.6836 3.7583597 0 Loop time of 0.00272489 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75835968314 3.75835968314 3.75835968314 Force two-norm initial, final = 49.7973 49.7973 Force max component initial, final = 29.007 29.007 Final line search alpha, max atom move = 2.56855e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 67.41 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.60 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004408 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 1152 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7439 49.7439 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 67.10 Neigh | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 11.09 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004365 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 1153 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 67.40 Neigh | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 11.09 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.000428 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153 3.7685355 3.7685355 5423.5694 5380.9462 5374.34 5515.4219 3.7685355 0 1154 3.7685355 3.7685355 5423.5694 5380.9462 5374.34 5515.4219 3.7685355 0 Loop time of 0.00280094 on 1 procs for 1 steps with 116 atoms 142.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76853552171 3.76853552171 3.76853552171 Force two-norm initial, final = 49.922 49.922 Force max component initial, final = 29.3085 29.3085 Final line search alpha, max atom move = 2.54212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 69.01 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.43 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.0004172 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154 3.7833274 3.7833274 5431.3421 5377.922 5360.1987 5555.9056 3.7833274 0 1155 3.7833274 3.7833274 5431.3421 5377.922 5360.1987 5555.9056 3.7833274 0 Loop time of 0.00278497 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78332744137 3.78332744137 3.78332744137 Force two-norm initial, final = 49.9967 49.9967 Force max component initial, final = 29.5236 29.5236 Final line search alpha, max atom move = 2.5236e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001914 | 0.001914 | 0.001914 | 0.0 | 68.73 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.12 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.49 Other | | 0.0004218 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155 3.8077348 3.8077348 5436.5535 5372.5733 5338.6436 5598.4435 3.8077348 0 1156 3.8077348 3.8077348 5436.5535 5372.5733 5338.6436 5598.4435 3.8077348 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80773481977 3.80773481977 3.80773481977 Force two-norm initial, final = 50.0495 50.0495 Force max component initial, final = 29.7496 29.7496 Final line search alpha, max atom move = 2.50443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018585 | 0.0018585 | 0.0018585 | 0.0 | 68.17 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.70 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004101 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156 3.8329102 3.8329102 5419.7279 5343.8952 5303.0363 5612.2522 3.8329102 0 1157 3.8329102 3.8329102 5419.7279 5343.8952 5303.0363 5612.2522 3.8329102 0 Loop time of 0.003896 on 1 procs for 1 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 = 3.83291017915 3.83291017915 3.83291017915 Force two-norm initial, final = 49.8994 49.8994 Force max component initial, final = 29.823 29.823 Final line search alpha, max atom move = 4.99653e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026922 | 0.0026922 | 0.0026922 | 0.0 | 69.10 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 7.34 Comm | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.39 Other | | 0.0006855 | | | 17.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157 3.8499443 3.8499443 5361.5652 5265.8829 5248.756 5570.0567 3.8499443 0 1158 3.8499443 3.8499443 5361.5652 5265.8829 5248.756 5570.0567 3.8499443 0 Loop time of 0.0043819 on 1 procs for 1 steps with 116 atoms 182.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84994434648 3.84994434648 3.84994434648 Force two-norm initial, final = 49.3666 49.3666 Force max component initial, final = 29.5988 29.5988 Final line search alpha, max atom move = 5.03438e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029576 | 0.0029576 | 0.0029576 | 0.0 | 67.50 Neigh | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 10.17 Comm | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007248 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158 3.8514327 3.8514327 5306.9028 5187.4342 5202.4022 5530.872 3.8514327 0 1159 3.8514327 3.8514327 5306.9028 5187.4342 5202.4022 5530.872 3.8514327 0 Loop time of 0.00437784 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 = 3.8514327083 3.8514327083 3.8514327083 Force two-norm initial, final = 48.8665 48.8665 Force max component initial, final = 29.3906 29.3906 Final line search alpha, max atom move = 5.07005e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029395 | 0.0029395 | 0.0029395 | 0.0 | 67.14 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 10.41 Comm | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.30 Other | | 0.0007246 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159 3.8323963 3.8323963 5366.1073 5241.6381 5229.0545 5627.6292 3.8323963 0 1160 3.8323963 3.8323963 5366.1073 5241.6381 5229.0545 5627.6292 3.8323963 0 Loop time of 0.00448394 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 = 3.83239633862 3.83239633862 3.83239633862 Force two-norm initial, final = 49.4193 49.4193 Force max component initial, final = 29.9047 29.9047 Final line search alpha, max atom move = 4.98288e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030055 | 0.0030055 | 0.0030055 | 0.0 | 67.03 Neigh | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 11.00 Comm | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.44 Other | | 0.0007179 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160 3.8157871 3.8157871 5463.1066 5358.3874 5272.7923 5758.14 3.8157871 0 1161 3.8157871 3.8157871 5463.1066 5358.3874 5272.7923 5758.14 3.8157871 0 Loop time of 0.00447202 on 1 procs for 1 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 = 3.81578708443 3.81578708443 3.81578708443 Force two-norm initial, final = 50.3211 50.3211 Force max component initial, final = 30.5983 30.5983 Final line search alpha, max atom move = 4.86994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029669 | 0.0029669 | 0.0029669 | 0.0 | 66.34 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 10.08 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.40 Other | | 0.0007861 | | | 17.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161 3.8256162 3.8256162 5402.7585 5284.3337 5245.5962 5678.3455 3.8256162 0 1162 3.8256162 3.8256162 5402.7585 5284.3337 5245.5962 5678.3455 3.8256162 0 Loop time of 0.00438499 on 1 procs for 1 steps with 116 atoms 182.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82561619036 3.82561619036 3.82561619036 Force two-norm initial, final = 49.7601 49.7601 Force max component initial, final = 30.1742 30.1742 Final line search alpha, max atom move = 4.93837e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029418 | 0.0029418 | 0.0029418 | 0.0 | 67.09 Neigh | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 10.11 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.45 Other | | 0.0007398 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 1162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162 3.8470732 3.8470732 5307.0837 5179.6747 5201.567 5540.0094 3.8470732 0 1163 3.8470732 3.8470732 5307.0837 5179.6747 5201.567 5540.0094 3.8470732 0 Loop time of 0.00441098 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 = 3.84707324943 3.84707324943 3.84707324943 Force two-norm initial, final = 48.87 48.87 Force max component initial, final = 29.4391 29.4391 Final line search alpha, max atom move = 5.06169e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029261 | 0.0029261 | 0.0029261 | 0.0 | 66.34 Neigh | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 10.75 Comm | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.39 Other | | 0.0007551 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163 3.8525568 3.8525568 5340.2503 5235.7872 5231.7289 5553.2348 3.8525568 0 1164 3.8525568 3.8525568 5340.2503 5235.7872 5231.7289 5553.2348 3.8525568 0 Loop time of 0.00439191 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 = 3.85255684565 3.85255684565 3.85255684565 Force two-norm initial, final = 49.1712 49.1712 Force max component initial, final = 29.5094 29.5094 Final line search alpha, max atom move = 5.04963e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029376 | 0.0029376 | 0.0029376 | 0.0 | 66.89 Neigh | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 10.74 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.0007164 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164 3.8398544 3.8398544 5405.6787 5324.5814 5287.0842 5605.3705 3.8398544 0 1165 3.8398544 3.8398544 5405.6787 5324.5814 5287.0842 5605.3705 3.8398544 0 Loop time of 0.00441504 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 = 3.83985442608 3.83985442608 3.83985442608 Force two-norm initial, final = 49.7712 49.7712 Force max component initial, final = 29.7865 29.7865 Final line search alpha, max atom move = 5.00266e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029762 | 0.0029762 | 0.0029762 | 0.0 | 67.41 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 10.37 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.000725 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165 3.816506 3.816506 5433.9896 5366.4039 5328.4335 5607.1314 3.816506 0 1166 3.816506 3.816506 5433.9896 5366.4039 5328.4335 5607.1314 3.816506 0 Loop time of 0.00391603 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 = 3.81650597324 3.81650597324 3.81650597324 Force two-norm initial, final = 50.0275 50.0275 Force max component initial, final = 29.7958 29.7958 Final line search alpha, max atom move = 2.50055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 64.84 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 11.60 Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.30 Other | | 0.0006809 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166 3.7907967 3.7907967 5434.1619 5377.1929 5354.0631 5571.2296 3.7907967 0 1167 3.7907967 3.7907967 5434.1619 5377.1929 5354.0631 5571.2296 3.7907967 0 Loop time of 0.00276399 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79079670202 3.79079670202 3.79079670202 Force two-norm initial, final = 50.0241 50.0241 Force max component initial, final = 29.605 29.605 Final line search alpha, max atom move = 2.51666e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 68.57 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.26 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004067 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167 3.7721631 3.7721631 5425.6526 5379.4407 5370.2939 5527.2232 3.7721631 0 1168 3.7721631 3.7721631 5425.6526 5379.4407 5370.2939 5527.2232 3.7721631 0 Loop time of 0.00270009 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77216307286 3.77216307286 3.77216307286 Force two-norm initial, final = 49.942 49.942 Force max component initial, final = 29.3712 29.3712 Final line search alpha, max atom move = 2.5367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 68.02 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.45 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004234 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168 3.7635167 3.7635167 5420.1728 5384.7441 5379.2211 5496.5532 3.7635167 0 1169 3.7635167 3.7635167 5420.1728 5384.7441 5379.2211 5496.5532 3.7635167 0 Loop time of 0.0044961 on 1 procs for 1 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 = 3.76351665641 3.76351665641 3.76351665641 Force two-norm initial, final = 49.8896 49.8896 Force max component initial, final = 29.2082 29.2082 Final line search alpha, max atom move = 2.55085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 67.48 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 9.99 Comm | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.42 Other | | 0.000761 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169 3.7558042 3.7558042 5414.2914 5393.4979 5379.0616 5470.3148 3.7558042 0 1170 3.7558042 3.7558042 5414.2914 5393.4979 5379.0616 5470.3148 3.7558042 0 Loop time of 0.0045619 on 1 procs for 1 steps with 116 atoms 175.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75580417197 3.75580417197 3.75580417197 Force two-norm initial, final = 49.8344 49.8344 Force max component initial, final = 29.0688 29.0688 Final line search alpha, max atom move = 2.56309e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030844 | 0.0030844 | 0.0030844 | 0.0 | 67.61 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 9.95 Comm | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.39 Other | | 0.000757 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170 3.7395803 3.7395803 5398.4144 5399.0689 5362.9485 5433.2257 3.7395803 0 1171 3.7395803 3.7395803 5398.4144 5399.0689 5362.9485 5433.2257 3.7395803 0 Loop time of 0.0032649 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73958025343 3.73958025343 3.73958025343 Force two-norm initial, final = 49.6875 49.6875 Force max component initial, final = 28.8717 28.8717 Final line search alpha, max atom move = 2.58058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 63.44 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 14.18 Comm | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 1.45 Other | | 0.0004935 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171 3.7157689 3.7157689 5390.3128 5403.439 5361.5109 5405.9884 3.7157689 0 1172 3.7157689 3.7157689 5390.3128 5403.439 5361.5109 5405.9884 3.7157689 0 Loop time of 0.00361204 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71576889946 3.71576889946 3.71576889946 Force two-norm initial, final = 49.6126 49.6126 Force max component initial, final = 28.727 28.727 Final line search alpha, max atom move = 2.59359e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 69.39 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 7.86 Comm | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.35 Other | | 0.0006144 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172 3.688871 3.688871 5383.3122 5405.7801 5361.791 5382.3656 3.688871 0 1173 3.688871 3.688871 5383.3122 5405.7801 5361.791 5382.3656 3.688871 0 Loop time of 0.00362396 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 = 3.688871007 3.688871007 3.688871007 Force two-norm initial, final = 49.5481 49.5481 Force max component initial, final = 28.7258 28.7258 Final line search alpha, max atom move = 2.59369e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023317 | 0.0023317 | 0.0023317 | 0.0 | 64.34 Neigh | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 12.71 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.72 Other | | 0.0006096 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173 3.665329 3.665329 5384.4319 5411.8894 5364.1869 5377.2194 3.665329 0 1174 3.665329 3.665329 5384.4319 5411.8894 5364.1869 5377.2194 3.665329 0 Loop time of 0.00279617 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6653289554 3.6653289554 3.6653289554 Force two-norm initial, final = 49.5585 49.5585 Force max component initial, final = 28.7583 28.7583 Final line search alpha, max atom move = 2.59076e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019226 | 0.0019226 | 0.0019226 | 0.0 | 68.76 Neigh | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 10.21 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.000427 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174 3.6434355 3.6434355 5395.8424 5422.8629 5370.505 5394.1592 3.6434355 0 1175 3.6434355 3.6434355 5395.8424 5422.8629 5370.505 5394.1592 3.6434355 0 Loop time of 0.00277114 on 1 procs for 1 steps with 116 atoms 144.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64343551996 3.64343551996 3.64343551996 Force two-norm initial, final = 49.6636 49.6636 Force max component initial, final = 28.8166 28.8166 Final line search alpha, max atom move = 2.58551e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 68.47 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.69 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.52 Other | | 0.0004187 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175 3.6191814 3.6191814 5410.1268 5430.8927 5382.8799 5416.6079 3.6191814 0 1176 3.6191814 3.6191814 5410.1268 5430.8927 5382.8799 5416.6079 3.6191814 0 Loop time of 0.00416899 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 = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.795 49.795 Force max component initial, final = 28.8593 28.8593 Final line search alpha, max atom move = 2.58169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028784 | 0.0028784 | 0.0028784 | 0.0 | 69.04 Neigh | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 8.49 Comm | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.36 Other | | 0.0006962 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176 3.6011821 3.6011821 5415.9643 5423.5579 5400.7245 5423.6104 3.6011821 0 1177 3.6011821 3.6011821 5415.9643 5423.5579 5400.7245 5423.6104 3.6011821 0 Loop time of 0.00276113 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6011821001 3.6011821001 3.6011821001 Force two-norm initial, final = 49.8485 49.8485 Force max component initial, final = 28.8206 28.8206 Final line search alpha, max atom move = 2.58516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 67.24 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.43 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004611 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4389 Ave neighs/atom = 37.8362 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177 3.6011749 3.6011749 5408.1741 5398.3098 5417.8991 5408.3134 3.6011749 0 1178 3.6011749 3.6011749 5408.1741 5398.3098 5417.8991 5408.3134 3.6011749 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60117488779 3.60117488779 3.60117488779 Force two-norm initial, final = 49.7767 49.7767 Force max component initial, final = 28.7902 28.7902 Final line search alpha, max atom move = 2.58788e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 68.22 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.47 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004053 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4375 Ave neighs/atom = 37.7155 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 : 1178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178 3.6191814 3.6191814 5410.1268 5379.9491 5433.8235 5416.6079 3.6191814 0 1179 3.6191814 3.6191814 5410.1268 5379.9491 5433.8235 5416.6079 3.6191814 0 Loop time of 0.0027349 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.7951 49.7951 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 2.5803e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 67.31 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.34 Comm | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 6.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004246 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179 3.6433806 3.6433806 5424.612 5376.086 5447.8861 5449.864 3.6433806 0 1180 3.6433806 3.6433806 5424.612 5376.086 5447.8861 5449.864 3.6433806 0 Loop time of 0.00278997 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64338064922 3.64338064922 3.64338064922 Force two-norm initial, final = 49.929 49.929 Force max component initial, final = 28.9601 28.9601 Final line search alpha, max atom move = 2.5727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 69.12 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.04 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.000421 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180 3.6619351 3.6619351 5434.3459 5372.257 5457.4761 5473.3047 3.6619351 0 1181 3.6619351 3.6619351 5434.3459 5372.257 5457.4761 5473.3047 3.6619351 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66193510538 3.66193510538 3.66193510538 Force two-norm initial, final = 50.0193 50.0193 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 67.97 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.51 Comm | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004101 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181 3.6892759 3.6892759 5439.843 5370.9089 5463.1775 5485.4426 3.6892759 0 1182 3.6892759 3.6892759 5439.843 5370.9089 5463.1775 5485.4426 3.6892759 0 Loop time of 0.00274682 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68927590066 3.68927590066 3.68927590066 Force two-norm initial, final = 50.0703 50.0703 Force max component initial, final = 29.1492 29.1492 Final line search alpha, max atom move = 2.55602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 68.80 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.23 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004137 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182 3.7112127 3.7112127 5363.3861 5229.6613 5466.7709 5393.7261 3.7112127 0 1183 3.7112127 3.7112127 5363.3861 5229.6613 5466.7709 5393.7261 3.7112127 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71121268924 3.71121268924 3.71121268924 Force two-norm initial, final = 49.3729 49.3729 Force max component initial, final = 29.0499 29.0499 Final line search alpha, max atom move = 2.56475e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 67.49 Neigh | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 11.37 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004117 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183 3.7217692 3.7217692 5362.8017 5225.8842 5469.1463 5393.3746 3.7217692 0 1184 3.7217692 3.7217692 5362.8017 5225.8842 5469.1463 5393.3746 3.7217692 0 Loop time of 0.002671 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72176916801 3.72176916801 3.72176916801 Force two-norm initial, final = 49.3679 49.3679 Force max component initial, final = 29.0626 29.0626 Final line search alpha, max atom move = 5.12727e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 67.37 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.67 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 6.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.49 Other | | 0.0004129 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184 3.7306107 3.7306107 5419.2692 5318.7761 5470.4717 5468.5597 3.7306107 0 1185 3.7306107 3.7306107 5419.2692 5318.7761 5470.4717 5468.5597 3.7306107 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73061065569 3.73061065569 3.73061065569 Force two-norm initial, final = 49.8831 49.8831 Force max component initial, final = 29.0696 29.0696 Final line search alpha, max atom move = 2.56301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001878 | 0.001878 | 0.001878 | 0.0 | 68.17 Neigh | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 10.39 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004227 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185 3.7322417 3.7322417 5429.7869 5335.6774 5470.6634 5483.0201 3.7322417 0 1186 3.7322417 3.7322417 5429.7869 5335.6774 5470.6634 5483.0201 3.7322417 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224173546 3.73224173546 3.73224173546 Force two-norm initial, final = 49.9794 49.9794 Force max component initial, final = 29.1363 29.1363 Final line search alpha, max atom move = 2.55715e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 68.11 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.47 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004241 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186 3.7251029 3.7251029 5383.7815 5260.7214 5469.7123 5420.9107 3.7251029 0 1187 3.7251029 3.7251029 5383.7815 5260.7214 5469.7123 5420.9107 3.7251029 0 Loop time of 0.00269985 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72510294574 3.72510294574 3.72510294574 Force two-norm initial, final = 49.559 49.559 Force max component initial, final = 29.0656 29.0656 Final line search alpha, max atom move = 2.56337e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 68.39 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.45 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0004113 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187 3.7149554 3.7149554 5351.1848 5207.5443 5467.68 5378.33 3.7149554 0 1188 3.7149554 3.7149554 5351.1848 5207.5443 5467.68 5378.33 3.7149554 0 Loop time of 0.00428081 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 = 3.71495540728 3.71495540728 3.71495540728 Force two-norm initial, final = 49.2622 49.2622 Force max component initial, final = 29.0548 29.0548 Final line search alpha, max atom move = 5.12864e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 67.19 Neigh | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 9.32 Comm | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.42 Other | | 0.0007539 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188 3.6986272 3.6986272 5418.5193 5330.2347 5464.5469 5460.7764 3.6986272 0 1189 3.6986272 3.6986272 5418.5193 5330.2347 5464.5469 5460.7764 3.6986272 0 Loop time of 0.00450802 on 1 procs for 1 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 = 3.69862718717 3.69862718717 3.69862718717 Force two-norm initial, final = 49.8752 49.8752 Force max component initial, final = 29.0381 29.0381 Final line search alpha, max atom move = 2.56579e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003047 | 0.003047 | 0.003047 | 0.0 | 67.59 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 9.92 Comm | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.0007551 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189 3.6693404 3.6693404 5448.8968 5393.9073 5459.8041 5492.9789 3.6693404 0 1190 3.6693404 3.6693404 5448.8968 5393.9073 5459.8041 5492.9789 3.6693404 0 Loop time of 0.0036459 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66934039626 3.66934039626 3.66934039626 Force two-norm initial, final = 50.153 50.153 Force max component initial, final = 29.1892 29.1892 Final line search alpha, max atom move = 2.55251e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 65.28 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 13.19 Comm | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.41 Other | | 0.0005689 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190 3.6506501 3.6506501 5428.7635 5375.2547 5451.5604 5459.4753 3.6506501 0 1191 3.6506501 3.6506501 5428.7635 5375.2547 5451.5604 5459.4753 3.6506501 0 Loop time of 0.00276303 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65065005011 3.65065005011 3.65065005011 Force two-norm initial, final = 49.9674 49.9674 Force max component initial, final = 29.0112 29.0112 Final line search alpha, max atom move = 2.56818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001853 | 0.001853 | 0.001853 | 0.0 | 67.06 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 10.68 Comm | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 6.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004184 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191 3.6272165 3.6272165 5413.962 5377.1485 5438.8501 5425.8873 3.6272165 0 1192 3.6272165 3.6272165 5413.962 5377.1485 5438.8501 5425.8873 3.6272165 0 Loop time of 0.00288796 on 1 procs for 1 steps with 116 atoms 138.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62721650579 3.62721650579 3.62721650579 Force two-norm initial, final = 49.8305 49.8305 Force max component initial, final = 28.9016 28.9016 Final line search alpha, max atom move = 2.57791e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019438 | 0.0019438 | 0.0019438 | 0.0 | 67.31 Neigh | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 10.31 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.35 Other | | 0.0004745 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192 3.6056977 3.6056977 5407.3766 5390.838 5423.3605 5407.9314 3.6056977 0 1193 3.6056977 3.6056977 5407.3766 5390.838 5423.3605 5407.9314 3.6056977 0 Loop time of 0.00417089 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 = 3.60569766192 3.60569766192 3.60569766192 Force two-norm initial, final = 49.7695 49.7695 Force max component initial, final = 28.8193 28.8193 Final line search alpha, max atom move = 2.58528e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028031 | 0.0028031 | 0.0028031 | 0.0 | 67.21 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 9.97 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.38 Other | | 0.0007007 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193 3.5986928 3.5986928 5413.6636 5415.9838 5406.5726 5418.4345 3.5986928 0 1194 3.5986928 3.5986928 5413.6636 5415.9838 5406.5726 5418.4345 3.5986928 0 Loop time of 0.00359488 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 = 3.59869275512 3.59869275512 3.59869275512 Force two-norm initial, final = 49.8272 49.8272 Force max component initial, final = 28.7931 28.7931 Final line search alpha, max atom move = 2.58763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023398 | 0.0023398 | 0.0023398 | 0.0 | 65.09 Neigh | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 11.45 Comm | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 6.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 1.38 Other | | 0.0005713 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194 3.6118567 3.6118567 5413.8406 5430.7131 5388.6995 5422.1094 3.6118567 0 1195 3.6118567 3.6118567 5413.8406 5430.7131 5388.6995 5422.1094 3.6118567 0 Loop time of 0.00268197 on 1 procs for 1 steps with 116 atoms 149.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61185673848 3.61185673848 3.61185673848 Force two-norm initial, final = 49.8291 49.8291 Force max component initial, final = 28.8583 28.8583 Final line search alpha, max atom move = 2.58178e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 68.05 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.29 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004151 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195 3.6354759 3.6354759 5401.1085 5426.7864 5373.7494 5402.7895 3.6354759 0 1196 3.6354759 3.6354759 5401.1085 5426.7864 5373.7494 5402.7895 3.6354759 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63547593979 3.63547593979 3.63547593979 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 28.8375 28.8375 Final line search alpha, max atom move = 2.58365e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 68.55 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.35 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004189 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196 3.6580912 3.6580912 5387.122 5415.0175 5365.8911 5380.4574 3.6580912 0 1197 3.6580912 3.6580912 5387.122 5415.0175 5365.8911 5380.4574 3.6580912 0 Loop time of 0.00274682 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65809116803 3.65809116803 3.65809116803 Force two-norm initial, final = 49.5833 49.5833 Force max component initial, final = 28.7749 28.7749 Final line search alpha, max atom move = 2.58926e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 66.65 Neigh | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 11.82 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 6.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004075 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197 3.6806241 3.6806241 5382.4937 5407.2427 5362.1068 5378.1316 3.6806241 0 1198 3.6806241 3.6806241 5382.4937 5407.2427 5362.1068 5378.1316 3.6806241 0 Loop time of 0.0027101 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6806241061 3.6806241061 3.6806241061 Force two-norm initial, final = 49.5406 49.5406 Force max component initial, final = 28.7336 28.7336 Final line search alpha, max atom move = 2.59298e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 68.67 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.33 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.000412 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198 3.7065664 3.7065664 5387.4067 5404.0259 5361.7767 5396.4177 3.7065664 0 1199 3.7065664 3.7065664 5387.4067 5404.0259 5361.7767 5396.4177 3.7065664 0 Loop time of 0.00268602 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70656637195 3.70656637195 3.70656637195 Force two-norm initial, final = 49.5858 49.5858 Force max component initial, final = 28.7165 28.7165 Final line search alpha, max atom move = 2.59453e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 67.18 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.58 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004408 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199 3.7324517 3.7324517 5391.4962 5399.9124 5355.3311 5419.2451 3.7324517 0 1200 3.7324517 3.7324517 5391.4962 5399.9124 5355.3311 5419.2451 3.7324517 0 Loop time of 0.00269413 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245167801 3.73245167801 3.73245167801 Force two-norm initial, final = 49.6238 49.6238 Force max component initial, final = 28.7974 28.7974 Final line search alpha, max atom move = 2.58724e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 67.89 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.42 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004172 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200 3.7515018 3.7515018 5410.5258 5396.0228 5375.8563 5459.6983 3.7515018 0 1201 3.7515018 3.7515018 5410.5258 5396.0228 5375.8563 5459.6983 3.7515018 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75150180947 3.75150180947 3.75150180947 Force two-norm initial, final = 49.7994 49.7994 Force max component initial, final = 29.0124 29.0124 Final line search alpha, max atom move = 2.56807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 67.19 Neigh | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 10.14 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004554 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 1202 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 Loop time of 0.00318623 on 1 procs for 1 steps with 116 atoms 125.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 66.61 Neigh | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 11.87 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.33 Other | | 0.0005078 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 1203 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 Loop time of 0.0034771 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 = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7292 49.7292 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002408 | 0.002408 | 0.002408 | 0.0 | 69.25 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 8.28 Comm | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.34 Other | | 0.0005682 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203 3.7495565 3.7495565 5423.199 5379.7365 5374.5632 5515.2974 3.7495565 0 1204 3.7495565 3.7495565 5423.199 5379.7365 5374.5632 5515.2974 3.7495565 0 Loop time of 0.00420594 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 = 3.74955647668 3.74955647668 3.74955647668 Force two-norm initial, final = 49.9187 49.9187 Force max component initial, final = 29.3078 29.3078 Final line search alpha, max atom move = 2.54218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028195 | 0.0028195 | 0.0028195 | 0.0 | 67.04 Neigh | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 10.25 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.52 Other | | 0.0007021 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204 3.7628935 3.7628935 5444.0026 5379.9546 5378.9305 5573.1228 3.7628935 0 1205 3.7628935 3.7628935 5444.0026 5379.9546 5378.9305 5573.1228 3.7628935 0 Loop time of 0.00310016 on 1 procs for 1 steps with 116 atoms 129.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76289346657 3.76289346657 3.76289346657 Force two-norm initial, final = 50.1137 50.1137 Force max component initial, final = 29.6151 29.6151 Final line search alpha, max atom move = 2.51581e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 64.70 Neigh | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 12.13 Comm | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 7.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.45 Other | | 0.0004838 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205 3.7895188 3.7895188 5472.9688 5377.318 5396.6004 5644.988 3.7895188 0 1206 3.7895188 3.7895188 5472.9688 5377.318 5396.6004 5644.988 3.7895188 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78951875723 3.78951875723 3.78951875723 Force two-norm initial, final = 50.386 50.386 Force max component initial, final = 29.997 29.997 Final line search alpha, max atom move = 2.48378e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 68.64 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.29 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004086 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206 3.8181959 3.8181959 5476.9113 5354.3557 5391.191 5685.1872 3.8181959 0 1207 3.8181959 3.8181959 5476.9113 5354.3557 5391.191 5685.1872 3.8181959 0 Loop time of 0.00274515 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81819587056 3.81819587056 3.81819587056 Force two-norm initial, final = 50.4284 50.4284 Force max component initial, final = 30.2106 30.2106 Final line search alpha, max atom move = 2.46621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 66.97 Neigh | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 10.92 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.64 Other | | 0.0004427 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207 3.83925 3.83925 5427.8643 5274.7289 5354.9632 5653.9008 3.83925 0 1208 3.83925 3.83925 5427.8643 5274.7289 5354.9632 5653.9008 3.83925 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 151.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8392500364 3.8392500364 3.8392500364 Force two-norm initial, final = 49.981 49.981 Force max component initial, final = 30.0443 30.0443 Final line search alpha, max atom move = 4.95972e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 67.83 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.67 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.32 Other | | 0.0004034 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208 3.8447467 3.8447467 5356.244 5165.5987 5310.0125 5593.1208 3.8447467 0 1209 3.8447467 3.8447467 5356.244 5165.5987 5310.0125 5593.1208 3.8447467 0 Loop time of 0.00264096 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84474666216 3.84474666216 3.84474666216 Force two-norm initial, final = 49.3261 49.3261 Force max component initial, final = 29.7214 29.7214 Final line search alpha, max atom move = 5.01362e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 67.48 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.49 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.41 Other | | 0.0004218 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 1209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209 3.8256162 3.8256162 5402.7585 5203.5727 5326.3572 5678.3455 3.8256162 0 1210 3.8256162 3.8256162 5402.7585 5203.5727 5326.3572 5678.3455 3.8256162 0 Loop time of 0.00347614 on 1 procs for 1 steps with 116 atoms 115.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82561619036 3.82561619036 3.82561619036 Force two-norm initial, final = 49.762 49.762 Force max component initial, final = 30.1742 30.1742 Final line search alpha, max atom move = 4.93837e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 69.46 Neigh | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 8.74 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.46 Other | | 0.0005553 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210 3.8061449 3.8061449 5560.5549 5402.9749 5395.9826 5882.7073 3.8061449 0 1211 3.8061449 3.8061449 5560.5549 5402.9749 5395.9826 5882.7073 3.8061449 0 Loop time of 0.00422716 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 = 3.80614485435 3.80614485435 3.80614485435 Force two-norm initial, final = 51.2242 51.2242 Force max component initial, final = 31.2602 31.2602 Final line search alpha, max atom move = 2.38341e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028033 | 0.0028033 | 0.0028033 | 0.0 | 66.32 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 10.77 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.29 Other | | 0.0007105 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211 3.8157871 3.8157871 5463.1066 5278.4143 5352.7655 5758.14 3.8157871 0 1212 3.8157871 3.8157871 5463.1066 5278.4143 5352.7655 5758.14 3.8157871 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81578708443 3.81578708443 3.81578708443 Force two-norm initial, final = 50.3208 50.3208 Force max component initial, final = 30.5983 30.5983 Final line search alpha, max atom move = 4.86994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 67.30 Neigh | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 11.94 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.54 Other | | 0.0004039 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 1212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212 3.8415602 3.8415602 5355.5345 5156.9101 5307.3952 5602.2981 3.8415602 0 1213 3.8415602 3.8415602 5355.5345 5156.9101 5307.3952 5602.2981 3.8415602 0 Loop time of 0.00270009 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84156023029 3.84156023029 3.84156023029 Force two-norm initial, final = 49.3219 49.3219 Force max component initial, final = 29.7701 29.7701 Final line search alpha, max atom move = 5.00541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 68.85 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.40 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0003963 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213 3.8432331 3.8432331 5399.0348 5233.0909 5336.9278 5627.0858 3.8432331 0 1214 3.8432331 3.8432331 5399.0348 5233.0909 5336.9278 5627.0858 3.8432331 0 Loop time of 0.00267196 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84323308023 3.84323308023 3.84323308023 Force two-norm initial, final = 49.7167 49.7167 Force max component initial, final = 29.9018 29.9018 Final line search alpha, max atom move = 4.98336e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 68.46 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 10.56 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0004039 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214 3.8264365 3.8264365 5466.9455 5335.1407 5382.43 5683.2659 3.8264365 0 1215 3.8264365 3.8264365 5466.9455 5335.1407 5382.43 5683.2659 3.8264365 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82643653897 3.82643653897 3.82643653897 Force two-norm initial, final = 50.3383 50.3383 Force max component initial, final = 30.2004 30.2004 Final line search alpha, max atom move = 2.46705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 68.03 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.27 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.52 Other | | 0.0004282 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215 3.7994436 3.7994436 5478.9039 5374.0332 5398.0287 5664.6497 3.7994436 0 1216 3.7994436 3.7994436 5478.9039 5374.0332 5398.0287 5664.6497 3.7994436 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79944356304 3.79944356304 3.79944356304 Force two-norm initial, final = 50.4428 50.4428 Force max component initial, final = 30.1015 30.1015 Final line search alpha, max atom move = 2.47516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001864 | 0.001864 | 0.001864 | 0.0 | 68.48 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.50 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004127 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216 3.770725 3.770725 5455.0706 5379.7687 5387.0189 5598.4244 3.770725 0 1217 3.770725 3.770725 5455.0706 5379.7687 5387.0189 5598.4244 3.770725 0 Loop time of 0.00278401 on 1 procs for 1 steps with 116 atoms 143.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77072497749 3.77072497749 3.77072497749 Force two-norm initial, final = 50.2173 50.2173 Force max component initial, final = 29.7495 29.7495 Final line search alpha, max atom move = 2.50444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 66.53 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.31 Comm | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 7.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.40 Other | | 0.0004263 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217 3.7520846 3.7520846 5431.369 5379.8285 5379.233 5535.0456 3.7520846 0 1218 3.7520846 3.7520846 5431.369 5379.8285 5379.233 5535.0456 3.7520846 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75208459392 3.75208459392 3.75208459392 Force two-norm initial, final = 49.9948 49.9948 Force max component initial, final = 29.4128 29.4128 Final line search alpha, max atom move = 2.53311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 68.12 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.54 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004079 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218 3.7498531 3.7498531 5409.4081 5382.1256 5362.467 5483.6316 3.7498531 0 1219 3.7498531 3.7498531 5409.4081 5382.1256 5362.467 5483.6316 3.7498531 0 Loop time of 0.00281692 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74985314088 3.74985314088 3.74985314088 Force two-norm initial, final = 49.7905 49.7905 Force max component initial, final = 29.1395 29.1395 Final line search alpha, max atom move = 2.55686e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 68.84 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.51 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.47 Other | | 0.0004096 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219 3.7536333 3.7536333 5399.4709 5390.2124 5355.3119 5452.8883 3.7536333 0 1220 3.7536333 3.7536333 5399.4709 5390.2124 5355.3119 5452.8883 3.7536333 0 Loop time of 0.00380802 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 = 3.75363330643 3.75363330643 3.75363330643 Force two-norm initial, final = 49.698 49.698 Force max component initial, final = 28.9762 28.9762 Final line search alpha, max atom move = 2.57128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024979 | 0.0024979 | 0.0024979 | 0.0 | 65.60 Neigh | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 11.85 Comm | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.27 Other | | 0.0006354 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220 3.745311 3.745311 5397.7629 5399.7068 5359.8056 5433.7764 3.745311 0 1221 3.745311 3.745311 5397.7629 5399.7068 5359.8056 5433.7764 3.745311 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74531097611 3.74531097611 3.74531097611 Force two-norm initial, final = 49.6816 49.6816 Force max component initial, final = 28.8746 28.8746 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001888 | 0.001888 | 0.001888 | 0.0 | 68.93 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.08 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004106 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221 3.7205123 3.7205123 5391.7178 5404.2939 5362.0797 5408.7798 3.7205123 0 1222 3.7205123 3.7205123 5391.7178 5404.2939 5362.0797 5408.7798 3.7205123 0 Loop time of 0.00271082 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72051231632 3.72051231632 3.72051231632 Force two-norm initial, final = 49.6256 49.6256 Force max component initial, final = 28.7418 28.7418 Final line search alpha, max atom move = 2.59225e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 68.27 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.70 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004098 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222 3.6914131 3.6914131 5384.3708 5406.416 5362.1555 5384.5411 3.6914131 0 1223 3.6914131 3.6914131 5384.3708 5406.416 5362.1555 5384.5411 3.6914131 0 Loop time of 0.00428796 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 = 3.69141310319 3.69141310319 3.69141310319 Force two-norm initial, final = 49.5579 49.5579 Force max component initial, final = 28.7292 28.7292 Final line search alpha, max atom move = 2.59338e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029936 | 0.0029936 | 0.0029936 | 0.0 | 69.81 Neigh | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 7.88 Comm | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.38 Other | | 0.0007079 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223 3.6655752 3.6655752 5380.3433 5409.9833 5361.3424 5369.7044 3.6655752 0 1224 3.6655752 3.6655752 5380.3433 5409.9833 5361.3424 5369.7044 3.6655752 0 Loop time of 0.00396895 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 = 3.66557523888 3.66557523888 3.66557523888 Force two-norm initial, final = 49.5209 49.5209 Force max component initial, final = 28.7482 28.7482 Final line search alpha, max atom move = 2.59167e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 66.11 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 11.44 Comm | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.35 Other | | 0.0006595 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224 3.6408968 3.6408968 5388.5545 5419.7899 5366.0851 5379.7885 3.6408968 0 1225 3.6408968 3.6408968 5388.5545 5419.7899 5366.0851 5379.7885 3.6408968 0 Loop time of 0.00459599 on 1 procs for 1 steps with 116 atoms 174.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6408968473 3.6408968473 3.6408968473 Force two-norm initial, final = 49.5965 49.5965 Force max component initial, final = 28.8003 28.8003 Final line search alpha, max atom move = 2.58698e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030487 | 0.0030487 | 0.0030487 | 0.0 | 66.33 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 9.90 Comm | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.0008152 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225 3.6139345 3.6139345 5403.5646 5428.5914 5379.5007 5402.6018 3.6139345 0 1226 3.6139345 3.6139345 5403.5646 5428.5914 5379.5007 5402.6018 3.6139345 0 Loop time of 0.00452995 on 1 procs for 1 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 = 3.6139345012 3.6139345012 3.6139345012 Force two-norm initial, final = 49.7346 49.7346 Force max component initial, final = 28.8471 28.8471 Final line search alpha, max atom move = 2.58279e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030532 | 0.0030532 | 0.0030532 | 0.0 | 67.40 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 9.83 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.33 Other | | 0.0007696 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226 3.5935162 3.5935162 5412.0277 5422.5847 5399.6708 5413.8275 3.5935162 0 1227 3.5935162 3.5935162 5412.0277 5422.5847 5399.6708 5413.8275 3.5935162 0 Loop time of 0.00276089 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8122 49.8122 Force max component initial, final = 28.8151 28.8151 Final line search alpha, max atom move = 2.58565e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 68.04 Neigh | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 10.92 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004122 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4389 Ave neighs/atom = 37.8362 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 : 1227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227 3.5935162 3.5935162 5412.0277 5399.3362 5422.9193 5413.8275 3.5935162 0 1228 3.5935162 3.5935162 5412.0277 5399.3362 5422.9193 5413.8275 3.5935162 0 Loop time of 0.00285006 on 1 procs for 1 steps with 116 atoms 140.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8122 49.8122 Force max component initial, final = 28.8169 28.8169 Final line search alpha, max atom move = 2.58549e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 64.35 Neigh | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 13.33 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.28 Other | | 0.0004661 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4391 Ave neighs/atom = 37.8534 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 : 1228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228 3.6140492 3.6140492 5419.1187 5381.4713 5442.909 5432.9759 3.6140492 0 1229 3.6140492 3.6140492 5419.1187 5381.4713 5442.909 5432.9759 3.6140492 0 Loop time of 0.00372219 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 = 3.61404916095 3.61404916095 3.61404916095 Force two-norm initial, final = 49.878 49.878 Force max component initial, final = 28.9231 28.9231 Final line search alpha, max atom move = 2.57599e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025954 | 0.0025954 | 0.0025954 | 0.0 | 69.73 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 8.09 Comm | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.37 Other | | 0.0006173 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4375 Ave neighs/atom = 37.7155 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 : 1229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229 3.6412985 3.6412985 5433.6679 5377.1007 5456.7503 5467.1527 3.6412985 0 1230 3.6412985 3.6412985 5433.6679 5377.1007 5456.7503 5467.1527 3.6412985 0 Loop time of 0.00342703 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 = 3.64129850834 3.64129850834 3.64129850834 Force two-norm initial, final = 50.0127 50.0127 Force max component initial, final = 29.052 29.052 Final line search alpha, max atom move = 2.56457e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022135 | 0.0022135 | 0.0022135 | 0.0 | 64.59 Neigh | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 12.63 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.24 Other | | 0.0005805 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230 3.6626551 3.6626551 5443.8591 5374.1448 5465.788 5491.6445 3.6626551 0 1231 3.6626551 3.6626551 5443.8591 5374.1448 5465.788 5491.6445 3.6626551 0 Loop time of 0.0032351 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66265507721 3.66265507721 3.66265507721 Force two-norm initial, final = 50.1073 50.1073 Force max component initial, final = 29.1821 29.1821 Final line search alpha, max atom move = 2.55313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002198 | 0.002198 | 0.002198 | 0.0 | 67.94 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 8.81 Comm | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.35 Other | | 0.0005617 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231 3.6927181 3.6927181 5448.4362 5370.4966 5471.3018 5503.5101 3.6927181 0 1232 3.6927181 3.6927181 5448.4362 5370.4966 5471.3018 5503.5101 3.6927181 0 Loop time of 0.00416589 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 = 3.69271805379 3.69271805379 3.69271805379 Force two-norm initial, final = 50.15 50.15 Force max component initial, final = 29.2452 29.2452 Final line search alpha, max atom move = 2.54763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028002 | 0.0028002 | 0.0028002 | 0.0 | 67.22 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 9.99 Comm | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.26 Other | | 0.0007024 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232 3.7159302 3.7159302 5371.2496 5228.647 5474.383 5410.7189 3.7159302 0 1233 3.7159302 3.7159302 5371.2496 5228.647 5474.383 5410.7189 3.7159302 0 Loop time of 0.0032649 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 = 3.71593022327 3.71593022327 3.71593022327 Force two-norm initial, final = 49.4461 49.4461 Force max component initial, final = 29.0904 29.0904 Final line search alpha, max atom move = 2.56118e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 64.99 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 12.74 Comm | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 6.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.47 Other | | 0.0005112 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233 3.7267791 3.7267791 5370.9041 5226.7477 5475.8918 5410.0729 3.7267791 0 1234 3.7267791 3.7267791 5370.9041 5226.7477 5475.8918 5410.0729 3.7267791 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72677912914 3.72677912914 3.72677912914 Force two-norm initial, final = 49.4432 49.4432 Force max component initial, final = 29.0984 29.0984 Final line search alpha, max atom move = 2.56048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 68.74 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.36 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004098 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234 3.7356543 3.7356543 5426.5159 5319.5619 5476.3889 5483.5968 3.7356543 0 1235 3.7356543 3.7356543 5426.5159 5319.5619 5476.3889 5483.5968 3.7356543 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7356543332 3.7356543332 3.7356543332 Force two-norm initial, final = 49.9504 49.9504 Force max component initial, final = 29.1394 29.1394 Final line search alpha, max atom move = 2.55688e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001884 | 0.001884 | 0.001884 | 0.0 | 68.78 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.38 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.56 Other | | 0.0004027 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 1235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235 3.7372916 3.7372916 5436.7826 5336.246 5476.4563 5497.6454 3.7372916 0 1236 3.7372916 3.7372916 5436.7826 5336.246 5476.4563 5497.6454 3.7372916 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73729160294 3.73729160294 3.73729160294 Force two-norm initial, final = 50.0444 50.0444 Force max component initial, final = 29.214 29.214 Final line search alpha, max atom move = 2.55034e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 68.15 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.56 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004067 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236 3.7301337 3.7301337 5391.8124 5262.0162 5476.1204 5437.3005 3.7301337 0 1237 3.7301337 3.7301337 5391.8124 5262.0162 5476.1204 5437.3005 3.7301337 0 Loop time of 0.00408983 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 = 3.73013366464 3.73013366464 3.73013366464 Force two-norm initial, final = 49.6335 49.6335 Force max component initial, final = 29.0996 29.0996 Final line search alpha, max atom move = 2.56037e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028241 | 0.0028241 | 0.0028241 | 0.0 | 69.05 Neigh | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 8.32 Comm | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.41 Other | | 0.0006905 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237 3.7198428 3.7198428 5359.1558 5207.1611 5475.0323 5395.274 3.7198428 0 1238 3.7198428 3.7198428 5359.1558 5207.1611 5475.0323 5395.274 3.7198428 0 Loop time of 0.00443506 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 = 3.71984281604 3.71984281604 3.71984281604 Force two-norm initial, final = 49.3363 49.3363 Force max component initial, final = 29.0938 29.0938 Final line search alpha, max atom move = 5.12176e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029709 | 0.0029709 | 0.0029709 | 0.0 | 66.99 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 10.24 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.33 Other | | 0.0007501 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238 3.7026603 3.7026603 5426.6096 5328.9989 5472.552 5478.2781 3.7026603 0 1239 3.7026603 3.7026603 5426.6096 5328.9989 5472.552 5478.2781 3.7026603 0 Loop time of 0.00381613 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70266032175 3.70266032175 3.70266032175 Force two-norm initial, final = 49.9504 49.9504 Force max component initial, final = 29.1111 29.1111 Final line search alpha, max atom move = 2.55936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025208 | 0.0025208 | 0.0025208 | 0.0 | 66.06 Neigh | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 11.95 Comm | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.46 Other | | 0.0006082 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239 3.6710886 3.6710886 5458.0256 5395.0405 5467.9613 5511.0749 3.6710886 0 1240 3.6710886 3.6710886 5458.0256 5395.0405 5467.9613 5511.0749 3.6710886 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6710885995 3.6710885995 3.6710885995 Force two-norm initial, final = 50.2375 50.2375 Force max component initial, final = 29.2854 29.2854 Final line search alpha, max atom move = 2.54413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 68.02 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.50 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004146 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240 3.6495221 3.6495221 5437.7653 5376.1772 5460.2307 5476.8881 3.6495221 0 1241 3.6495221 3.6495221 5437.7653 5376.1772 5460.2307 5476.8881 3.6495221 0 Loop time of 0.00457311 on 1 procs for 1 steps with 116 atoms 174.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64952206889 3.64952206889 3.64952206889 Force two-norm initial, final = 50.0507 50.0507 Force max component initial, final = 29.1037 29.1037 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030458 | 0.0030458 | 0.0030458 | 0.0 | 66.60 Neigh | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 10.01 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.55 Other | | 0.0007937 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241 3.6231213 3.6231213 5423.2617 5378.4962 5448.1428 5443.1461 3.6231213 0 1242 3.6231213 3.6231213 5423.2617 5378.4962 5448.1428 5443.1461 3.6231213 0 Loop time of 0.00447702 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 = 3.62312133331 3.62312133331 3.62312133331 Force two-norm initial, final = 49.9164 49.9164 Force max component initial, final = 28.951 28.951 Final line search alpha, max atom move = 2.57352e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030036 | 0.0030036 | 0.0030036 | 0.0 | 67.09 Neigh | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 9.92 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.48 Other | | 0.0007606 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242 3.5986928 3.5986928 5413.6636 5392.2402 5430.3162 5418.4345 3.5986928 0 1243 3.5986928 3.5986928 5413.6636 5392.2402 5430.3162 5418.4345 3.5986928 0 Loop time of 0.00453091 on 1 procs for 1 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 = 3.59869275512 3.59869275512 3.59869275512 Force two-norm initial, final = 49.8274 49.8274 Force max component initial, final = 28.8562 28.8562 Final line search alpha, max atom move = 2.58197e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030239 | 0.0030239 | 0.0030239 | 0.0 | 66.74 Neigh | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 10.01 Comm | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.29 Other | | 0.0007961 | | | 17.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243 3.5906886 3.5906886 5412.5032 5415.9167 5407.5946 5413.9982 3.5906886 0 1244 3.5906886 3.5906886 5412.5032 5415.9167 5407.5946 5413.9982 3.5906886 0 Loop time of 0.00458312 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 = 3.59068856187 3.59068856187 3.59068856187 Force two-norm initial, final = 49.8165 49.8165 Force max component initial, final = 28.7797 28.7797 Final line search alpha, max atom move = 2.58883e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003088 | 0.003088 | 0.003088 | 0.0 | 67.38 Neigh | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 10.08 Comm | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.28 Other | | 0.0007665 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4379 ave 4379 max 4379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4379 Ave neighs/atom = 37.75 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 : 1244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244 3.6056977 3.6056977 5407.3766 5428.6235 5385.575 5407.9314 3.6056977 0 1245 3.6056977 3.6056977 5407.3766 5428.6235 5385.575 5407.9314 3.6056977 0 Loop time of 0.00451994 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 = 3.60569766192 3.60569766192 3.60569766192 Force two-norm initial, final = 49.7696 49.7696 Force max component initial, final = 28.8472 28.8472 Final line search alpha, max atom move = 2.58277e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030303 | 0.0030303 | 0.0030303 | 0.0 | 67.04 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 9.65 Comm | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.28 Other | | 0.0007641 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245 3.632038 3.632038 5394.088 5423.9863 5369.6801 5388.5977 3.632038 0 1246 3.632038 3.632038 5394.088 5423.9863 5369.6801 5388.5977 3.632038 0 Loop time of 0.00457811 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 = 3.63203804006 3.63203804006 3.63203804006 Force two-norm initial, final = 49.6475 49.6475 Force max component initial, final = 28.8226 28.8226 Final line search alpha, max atom move = 2.58498e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030992 | 0.0030992 | 0.0030992 | 0.0 | 67.70 Neigh | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 10.22 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007453 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246 3.6574322 3.6574322 5381.1282 5412.3117 5361.8963 5369.1764 3.6574322 0 1247 3.6574322 3.6574322 5381.1282 5412.3117 5361.8963 5369.1764 3.6574322 0 Loop time of 0.00433302 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 = 3.65743222882 3.65743222882 3.65743222882 Force two-norm initial, final = 49.5282 49.5282 Force max component initial, final = 28.7606 28.7606 Final line search alpha, max atom move = 2.59056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029013 | 0.0029013 | 0.0029013 | 0.0 | 66.96 Neigh | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 10.50 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.42 Other | | 0.0007129 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247 3.6824616 3.6824616 5382.4664 5407.2923 5361.7912 5378.3157 3.6824616 0 1248 3.6824616 3.6824616 5382.4664 5407.2923 5361.7912 5378.3157 3.6824616 0 Loop time of 0.00268197 on 1 procs for 1 steps with 116 atoms 149.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68246164156 3.68246164156 3.68246164156 Force two-norm initial, final = 49.5404 49.5404 Force max component initial, final = 28.7339 28.7339 Final line search alpha, max atom move = 2.59296e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 68.37 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.37 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004082 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248 3.7105657 3.7105657 5388.7907 5404.8635 5362.3103 5399.1983 3.7105657 0 1249 3.7105657 3.7105657 5388.7907 5404.8635 5362.3103 5399.1983 3.7105657 0 Loop time of 0.0027051 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71056570106 3.71056570106 3.71056570106 Force two-norm initial, final = 49.5986 49.5986 Force max component initial, final = 28.721 28.721 Final line search alpha, max atom move = 2.59413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 68.71 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.21 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.000411 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249 3.7384866 3.7384866 5396.4196 5401.8765 5360.955 5426.4273 3.7384866 0 1250 3.7384866 3.7384866 5396.4196 5401.8765 5360.955 5426.4273 3.7384866 0 Loop time of 0.00276589 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7384865978 3.7384865978 3.7384865978 Force two-norm initial, final = 49.6691 49.6691 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 67.51 Neigh | 0.000319 | 0.000319 | 0.000319 | 0.0 | 11.53 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004117 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250 3.7528318 3.7528318 5398.8918 5393.5962 5356.7236 5446.3558 3.7528318 0 1251 3.7528318 3.7528318 5398.8918 5393.5962 5356.7236 5446.3558 3.7528318 0 Loop time of 0.00275207 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75283176751 3.75283176751 3.75283176751 Force two-norm initial, final = 49.6924 49.6924 Force max component initial, final = 28.9415 28.9415 Final line search alpha, max atom move = 2.57436e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 67.06 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.21 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004702 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 1252 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 Loop time of 0.00378513 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 = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7292 49.7292 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025668 | 0.0025668 | 0.0025668 | 0.0 | 67.81 Neigh | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 10.48 Comm | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.37 Other | | 0.0006034 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 1252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 1253 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 Loop time of 0.00290298 on 1 procs for 1 steps with 116 atoms 137.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7292 49.7292 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019886 | 0.0019886 | 0.0019886 | 0.0 | 68.50 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 9.95 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.34 Other | | 0.0004499 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253 3.7495565 3.7495565 5423.199 5379.7365 5374.5632 5515.2974 3.7495565 0 1254 3.7495565 3.7495565 5423.199 5379.7365 5374.5632 5515.2974 3.7495565 0 Loop time of 0.00428104 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 = 3.74955647668 3.74955647668 3.74955647668 Force two-norm initial, final = 49.9187 49.9187 Force max component initial, final = 29.3078 29.3078 Final line search alpha, max atom move = 2.54218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028899 | 0.0028899 | 0.0028899 | 0.0 | 67.50 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 10.05 Comm | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.33 Other | | 0.0007098 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254 3.7628935 3.7628935 5444.0026 5379.9546 5378.9305 5573.1228 3.7628935 0 1255 3.7628935 3.7628935 5444.0026 5379.9546 5378.9305 5573.1228 3.7628935 0 Loop time of 0.00455403 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 = 3.76289346657 3.76289346657 3.76289346657 Force two-norm initial, final = 50.1137 50.1137 Force max component initial, final = 29.6151 29.6151 Final line search alpha, max atom move = 2.51581e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003062 | 0.003062 | 0.003062 | 0.0 | 67.24 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 10.39 Comm | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.26 Other | | 0.0007558 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255 3.7895188 3.7895188 5472.9688 5377.318 5396.6004 5644.988 3.7895188 0 1256 3.7895188 3.7895188 5472.9688 5377.318 5396.6004 5644.988 3.7895188 0 Loop time of 0.00431395 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 = 3.78951875723 3.78951875723 3.78951875723 Force two-norm initial, final = 50.386 50.386 Force max component initial, final = 29.997 29.997 Final line search alpha, max atom move = 2.48378e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028901 | 0.0028901 | 0.0028901 | 0.0 | 66.99 Neigh | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 10.42 Comm | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.33 Other | | 0.0007186 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256 3.8181959 3.8181959 5476.9113 5354.3557 5391.191 5685.1872 3.8181959 0 1257 3.8181959 3.8181959 5476.9113 5354.3557 5391.191 5685.1872 3.8181959 0 Loop time of 0.00429606 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 = 3.81819587056 3.81819587056 3.81819587056 Force two-norm initial, final = 50.4284 50.4284 Force max component initial, final = 30.2106 30.2106 Final line search alpha, max atom move = 2.46621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028901 | 0.0028901 | 0.0028901 | 0.0 | 67.27 Neigh | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 10.28 Comm | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.000715 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257 3.83925 3.83925 5427.8643 5274.7289 5354.9632 5653.9008 3.83925 0 1258 3.83925 3.83925 5427.8643 5274.7289 5354.9632 5653.9008 3.83925 0 Loop time of 0.00436306 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 = 3.8392500364 3.8392500364 3.8392500364 Force two-norm initial, final = 49.981 49.981 Force max component initial, final = 30.0443 30.0443 Final line search alpha, max atom move = 4.95972e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028949 | 0.0028949 | 0.0028949 | 0.0 | 66.35 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 10.45 Comm | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 6.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.38 Other | | 0.0007167 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258 3.8447467 3.8447467 5356.244 5165.5987 5310.0125 5593.1208 3.8447467 0 1259 3.8447467 3.8447467 5356.244 5165.5987 5310.0125 5593.1208 3.8447467 0 Loop time of 0.00437593 on 1 procs for 1 steps with 116 atoms 182.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84474666216 3.84474666216 3.84474666216 Force two-norm initial, final = 49.3261 49.3261 Force max component initial, final = 29.7214 29.7214 Final line search alpha, max atom move = 5.01362e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002939 | 0.002939 | 0.002939 | 0.0 | 67.16 Neigh | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 10.36 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.37 Other | | 0.0007179 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259 3.8256162 3.8256162 5402.7585 5203.5727 5326.3572 5678.3455 3.8256162 0 1260 3.8256162 3.8256162 5402.7585 5203.5727 5326.3572 5678.3455 3.8256162 0 Loop time of 0.00329208 on 1 procs for 1 steps with 116 atoms 121.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82561619036 3.82561619036 3.82561619036 Force two-norm initial, final = 49.762 49.762 Force max component initial, final = 30.1742 30.1742 Final line search alpha, max atom move = 4.93837e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 64.33 Neigh | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 14.30 Comm | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.30 Other | | 0.0005035 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260 3.8061449 3.8061449 5560.5549 5402.9749 5395.9826 5882.7073 3.8061449 0 1261 3.8061449 3.8061449 5560.5549 5402.9749 5395.9826 5882.7073 3.8061449 0 Loop time of 0.00279808 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80614485435 3.80614485435 3.80614485435 Force two-norm initial, final = 51.2242 51.2242 Force max component initial, final = 31.2602 31.2602 Final line search alpha, max atom move = 2.38341e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 67.37 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.05 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.22 Other | | 0.0004642 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261 3.8157871 3.8157871 5463.1066 5278.4143 5352.7655 5758.14 3.8157871 0 1262 3.8157871 3.8157871 5463.1066 5278.4143 5352.7655 5758.14 3.8157871 0 Loop time of 0.0026288 on 1 procs for 1 steps with 116 atoms 152.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81578708443 3.81578708443 3.81578708443 Force two-norm initial, final = 50.3208 50.3208 Force max component initial, final = 30.5983 30.5983 Final line search alpha, max atom move = 4.86994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 67.21 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 11.07 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004063 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262 3.8415602 3.8415602 5355.5345 5156.9101 5307.3952 5602.2981 3.8415602 0 1263 3.8415602 3.8415602 5355.5345 5156.9101 5307.3952 5602.2981 3.8415602 0 Loop time of 0.00438404 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 = 3.84156023029 3.84156023029 3.84156023029 Force two-norm initial, final = 49.3219 49.3219 Force max component initial, final = 29.7701 29.7701 Final line search alpha, max atom move = 5.00541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029581 | 0.0029581 | 0.0029581 | 0.0 | 67.47 Neigh | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 10.26 Comm | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.34 Other | | 0.0007198 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263 3.8432331 3.8432331 5399.0348 5233.0909 5336.9278 5627.0858 3.8432331 0 1264 3.8432331 3.8432331 5399.0348 5233.0909 5336.9278 5627.0858 3.8432331 0 Loop time of 0.00264788 on 1 procs for 1 steps with 116 atoms 151.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84323308023 3.84323308023 3.84323308023 Force two-norm initial, final = 49.7167 49.7167 Force max component initial, final = 29.9018 29.9018 Final line search alpha, max atom move = 4.98336e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001812 | 0.001812 | 0.001812 | 0.0 | 68.43 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.62 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.000391 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264 3.8264365 3.8264365 5466.9455 5335.1407 5382.43 5683.2659 3.8264365 0 1265 3.8264365 3.8264365 5466.9455 5335.1407 5382.43 5683.2659 3.8264365 0 Loop time of 0.00270319 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82643653897 3.82643653897 3.82643653897 Force two-norm initial, final = 50.3383 50.3383 Force max component initial, final = 30.2004 30.2004 Final line search alpha, max atom move = 2.46705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 68.19 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.65 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004122 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265 3.7994436 3.7994436 5478.9039 5374.0332 5398.0287 5664.6497 3.7994436 0 1266 3.7994436 3.7994436 5478.9039 5374.0332 5398.0287 5664.6497 3.7994436 0 Loop time of 0.00277805 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79944356304 3.79944356304 3.79944356304 Force two-norm initial, final = 50.4428 50.4428 Force max component initial, final = 30.1015 30.1015 Final line search alpha, max atom move = 2.47516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 69.04 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.40 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.0004108 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266 3.770725 3.770725 5455.0706 5379.7687 5387.0189 5598.4244 3.770725 0 1267 3.770725 3.770725 5455.0706 5379.7687 5387.0189 5598.4244 3.770725 0 Loop time of 0.00338101 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 = 3.77072497749 3.77072497749 3.77072497749 Force two-norm initial, final = 50.2173 50.2173 Force max component initial, final = 29.7495 29.7495 Final line search alpha, max atom move = 2.50444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 70.07 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 8.43 Comm | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.40 Other | | 0.0005314 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267 3.7520846 3.7520846 5431.369 5379.8285 5379.233 5535.0456 3.7520846 0 1268 3.7520846 3.7520846 5431.369 5379.8285 5379.233 5535.0456 3.7520846 0 Loop time of 0.00455403 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 = 3.75208459392 3.75208459392 3.75208459392 Force two-norm initial, final = 49.9948 49.9948 Force max component initial, final = 29.4128 29.4128 Final line search alpha, max atom move = 2.53311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 66.54 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 9.93 Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.49 Other | | 0.0007904 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268 3.7498531 3.7498531 5409.4081 5382.1256 5362.467 5483.6316 3.7498531 0 1269 3.7498531 3.7498531 5409.4081 5382.1256 5362.467 5483.6316 3.7498531 0 Loop time of 0.00454497 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 = 3.74985314088 3.74985314088 3.74985314088 Force two-norm initial, final = 49.7905 49.7905 Force max component initial, final = 29.1395 29.1395 Final line search alpha, max atom move = 2.55686e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030715 | 0.0030715 | 0.0030715 | 0.0 | 67.58 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 9.79 Comm | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.0007577 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269 3.7536333 3.7536333 5399.4709 5390.2124 5355.3119 5452.8883 3.7536333 0 1270 3.7536333 3.7536333 5399.4709 5390.2124 5355.3119 5452.8883 3.7536333 0 Loop time of 0.00429583 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 = 3.75363330643 3.75363330643 3.75363330643 Force two-norm initial, final = 49.698 49.698 Force max component initial, final = 28.9762 28.9762 Final line search alpha, max atom move = 2.57128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002974 | 0.002974 | 0.002974 | 0.0 | 69.23 Neigh | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 8.25 Comm | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.48 Other | | 0.0007124 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270 3.745311 3.745311 5397.7629 5399.7068 5359.8056 5433.7764 3.745311 0 1271 3.745311 3.745311 5397.7629 5399.7068 5359.8056 5433.7764 3.745311 0 Loop time of 0.0039022 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74531097611 3.74531097611 3.74531097611 Force two-norm initial, final = 49.6816 49.6816 Force max component initial, final = 28.8746 28.8746 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025504 | 0.0025504 | 0.0025504 | 0.0 | 65.36 Neigh | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 11.56 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.40 Other | | 0.0006657 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271 3.7205123 3.7205123 5391.7178 5404.2939 5362.0797 5408.7798 3.7205123 0 1272 3.7205123 3.7205123 5391.7178 5404.2939 5362.0797 5408.7798 3.7205123 0 Loop time of 0.00272512 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72051231632 3.72051231632 3.72051231632 Force two-norm initial, final = 49.6256 49.6256 Force max component initial, final = 28.7418 28.7418 Final line search alpha, max atom move = 2.59225e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 68.32 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.24 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004213 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272 3.6914131 3.6914131 5384.3708 5406.416 5362.1555 5384.5411 3.6914131 0 1273 3.6914131 3.6914131 5384.3708 5406.416 5362.1555 5384.5411 3.6914131 0 Loop time of 0.00453901 on 1 procs for 1 steps with 116 atoms 176.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69141310319 3.69141310319 3.69141310319 Force two-norm initial, final = 49.5579 49.5579 Force max component initial, final = 28.7292 28.7292 Final line search alpha, max atom move = 2.59338e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030577 | 0.0030577 | 0.0030577 | 0.0 | 67.37 Neigh | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 9.72 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.27 Other | | 0.0007775 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273 3.6655752 3.6655752 5380.3433 5409.9833 5361.3424 5369.7044 3.6655752 0 1274 3.6655752 3.6655752 5380.3433 5409.9833 5361.3424 5369.7044 3.6655752 0 Loop time of 0.00331306 on 1 procs for 1 steps with 116 atoms 120.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66557523888 3.66557523888 3.66557523888 Force two-norm initial, final = 49.5209 49.5209 Force max component initial, final = 28.7482 28.7482 Final line search alpha, max atom move = 2.59167e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 64.35 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 13.37 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.22 Other | | 0.0005391 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274 3.6408968 3.6408968 5388.5545 5419.7899 5366.0851 5379.7885 3.6408968 0 1275 3.6408968 3.6408968 5388.5545 5419.7899 5366.0851 5379.7885 3.6408968 0 Loop time of 0.0028019 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6408968473 3.6408968473 3.6408968473 Force two-norm initial, final = 49.5965 49.5965 Force max component initial, final = 28.8003 28.8003 Final line search alpha, max atom move = 2.58698e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 67.38 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.10 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004697 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275 3.6139345 3.6139345 5403.5646 5428.5914 5379.5007 5402.6018 3.6139345 0 1276 3.6139345 3.6139345 5403.5646 5428.5914 5379.5007 5402.6018 3.6139345 0 Loop time of 0.00269103 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6139345012 3.6139345012 3.6139345012 Force two-norm initial, final = 49.7346 49.7346 Force max component initial, final = 28.8471 28.8471 Final line search alpha, max atom move = 2.58279e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 67.84 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.51 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004201 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276 3.5935162 3.5935162 5412.0277 5422.5847 5399.6708 5413.8275 3.5935162 0 1277 3.5935162 3.5935162 5412.0277 5422.5847 5399.6708 5413.8275 3.5935162 0 Loop time of 0.00446987 on 1 procs for 1 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 = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8122 49.8122 Force max component initial, final = 28.8151 28.8151 Final line search alpha, max atom move = 2.58565e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030363 | 0.0030363 | 0.0030363 | 0.0 | 67.93 Neigh | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 8.92 Comm | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 6.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.45 Other | | 0.0007281 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 1277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277 3.5935162 3.5935162 5412.0277 5399.3362 5422.9193 5413.8275 3.5935162 0 1278 3.5935162 3.5935162 5412.0277 5399.3362 5422.9193 5413.8275 3.5935162 0 Loop time of 0.00455403 on 1 procs for 1 steps with 116 atoms 175.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8122 49.8122 Force max component initial, final = 28.8169 28.8169 Final line search alpha, max atom move = 2.58549e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003073 | 0.003073 | 0.003073 | 0.0 | 67.48 Neigh | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 10.37 Comm | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.28 Other | | 0.0007472 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 1278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278 3.6140492 3.6140492 5419.1187 5381.4713 5442.909 5432.9759 3.6140492 0 1279 3.6140492 3.6140492 5419.1187 5381.4713 5442.909 5432.9759 3.6140492 0 Loop time of 0.00451517 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 = 3.61404916095 3.61404916095 3.61404916095 Force two-norm initial, final = 49.878 49.878 Force max component initial, final = 28.9231 28.9231 Final line search alpha, max atom move = 2.57599e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030408 | 0.0030408 | 0.0030408 | 0.0 | 67.35 Neigh | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 9.92 Comm | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.22 Other | | 0.0007677 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4374 Ave neighs/atom = 37.7069 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 : 1279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279 3.6412985 3.6412985 5433.6679 5377.1007 5456.7503 5467.1527 3.6412985 0 1280 3.6412985 3.6412985 5433.6679 5377.1007 5456.7503 5467.1527 3.6412985 0 Loop time of 0.00357509 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 = 3.64129850834 3.64129850834 3.64129850834 Force two-norm initial, final = 50.0127 50.0127 Force max component initial, final = 29.052 29.052 Final line search alpha, max atom move = 2.56457e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 69.67 Neigh | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 12.63 Comm | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 4.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.25 Other | | 0.0004504 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280 3.6626551 3.6626551 5443.8591 5374.1448 5465.788 5491.6445 3.6626551 0 1281 3.6626551 3.6626551 5443.8591 5374.1448 5465.788 5491.6445 3.6626551 0 Loop time of 0.00456595 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 = 3.66265507721 3.66265507721 3.66265507721 Force two-norm initial, final = 50.1073 50.1073 Force max component initial, final = 29.1821 29.1821 Final line search alpha, max atom move = 2.55313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030582 | 0.0030582 | 0.0030582 | 0.0 | 66.98 Neigh | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 9.81 Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.46 Other | | 0.000761 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281 3.6927181 3.6927181 5448.4362 5370.4966 5471.3018 5503.5101 3.6927181 0 1282 3.6927181 3.6927181 5448.4362 5370.4966 5471.3018 5503.5101 3.6927181 0 Loop time of 0.00457597 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 = 3.69271805379 3.69271805379 3.69271805379 Force two-norm initial, final = 50.15 50.15 Force max component initial, final = 29.2452 29.2452 Final line search alpha, max atom move = 2.54763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030804 | 0.0030804 | 0.0030804 | 0.0 | 67.32 Neigh | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 10.18 Comm | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.31 Other | | 0.0007596 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282 3.7159302 3.7159302 5371.2496 5228.647 5474.383 5410.7189 3.7159302 0 1283 3.7159302 3.7159302 5371.2496 5228.647 5474.383 5410.7189 3.7159302 0 Loop time of 0.00338793 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71593022327 3.71593022327 3.71593022327 Force two-norm initial, final = 49.4461 49.4461 Force max component initial, final = 29.0904 29.0904 Final line search alpha, max atom move = 2.56118e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022097 | 0.0022097 | 0.0022097 | 0.0 | 65.22 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 13.46 Comm | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.41 Other | | 0.0005064 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283 3.7267791 3.7267791 5370.9041 5226.7477 5475.8918 5410.0729 3.7267791 0 1284 3.7267791 3.7267791 5370.9041 5226.7477 5475.8918 5410.0729 3.7267791 0 Loop time of 0.00276518 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72677912914 3.72677912914 3.72677912914 Force two-norm initial, final = 49.4432 49.4432 Force max component initial, final = 29.0984 29.0984 Final line search alpha, max atom move = 2.56048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 68.66 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.19 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004165 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284 3.7356543 3.7356543 5426.5159 5319.5619 5476.3889 5483.5968 3.7356543 0 1285 3.7356543 3.7356543 5426.5159 5319.5619 5476.3889 5483.5968 3.7356543 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7356543332 3.7356543332 3.7356543332 Force two-norm initial, final = 49.9504 49.9504 Force max component initial, final = 29.1394 29.1394 Final line search alpha, max atom move = 2.55688e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 67.43 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.36 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004382 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285 3.7372916 3.7372916 5436.7826 5336.246 5476.4563 5497.6454 3.7372916 0 1286 3.7372916 3.7372916 5436.7826 5336.246 5476.4563 5497.6454 3.7372916 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73729160294 3.73729160294 3.73729160294 Force two-norm initial, final = 50.0444 50.0444 Force max component initial, final = 29.214 29.214 Final line search alpha, max atom move = 2.55034e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 67.43 Neigh | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 11.65 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004075 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286 3.7301337 3.7301337 5391.8124 5262.0162 5476.1204 5437.3005 3.7301337 0 1287 3.7301337 3.7301337 5391.8124 5262.0162 5476.1204 5437.3005 3.7301337 0 Loop time of 0.00275683 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73013366464 3.73013366464 3.73013366464 Force two-norm initial, final = 49.6335 49.6335 Force max component initial, final = 29.0996 29.0996 Final line search alpha, max atom move = 2.56037e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 68.91 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.34 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004032 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287 3.7198428 3.7198428 5359.1558 5207.1611 5475.0323 5395.274 3.7198428 0 1288 3.7198428 3.7198428 5359.1558 5207.1611 5475.0323 5395.274 3.7198428 0 Loop time of 0.00267005 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71984281604 3.71984281604 3.71984281604 Force two-norm initial, final = 49.3363 49.3363 Force max component initial, final = 29.0938 29.0938 Final line search alpha, max atom move = 5.12176e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 68.13 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.56 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0003955 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288 3.7026603 3.7026603 5426.6096 5328.9989 5472.552 5478.2781 3.7026603 0 1289 3.7026603 3.7026603 5426.6096 5328.9989 5472.552 5478.2781 3.7026603 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70266032175 3.70266032175 3.70266032175 Force two-norm initial, final = 49.9504 49.9504 Force max component initial, final = 29.1111 29.1111 Final line search alpha, max atom move = 2.55936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001852 | 0.001852 | 0.001852 | 0.0 | 67.94 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.13 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004301 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289 3.6710886 3.6710886 5458.0256 5395.0405 5467.9613 5511.0749 3.6710886 0 1290 3.6710886 3.6710886 5458.0256 5395.0405 5467.9613 5511.0749 3.6710886 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6710885995 3.6710885995 3.6710885995 Force two-norm initial, final = 50.2375 50.2375 Force max component initial, final = 29.2854 29.2854 Final line search alpha, max atom move = 2.54413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 68.18 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.33 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004237 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290 3.6495221 3.6495221 5437.7653 5376.1772 5460.2307 5476.8881 3.6495221 0 1291 3.6495221 3.6495221 5437.7653 5376.1772 5460.2307 5476.8881 3.6495221 0 Loop time of 0.00269985 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64952206889 3.64952206889 3.64952206889 Force two-norm initial, final = 50.0507 50.0507 Force max component initial, final = 29.1037 29.1037 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 67.55 Neigh | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 11.42 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.60 Other | | 0.0004017 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291 3.6231213 3.6231213 5423.2617 5378.4962 5448.1428 5443.1461 3.6231213 0 1292 3.6231213 3.6231213 5423.2617 5378.4962 5448.1428 5443.1461 3.6231213 0 Loop time of 0.00275683 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62312133331 3.62312133331 3.62312133331 Force two-norm initial, final = 49.9164 49.9164 Force max component initial, final = 28.951 28.951 Final line search alpha, max atom move = 2.57352e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 68.68 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.27 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004163 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292 3.5986928 3.5986928 5413.6636 5392.2402 5430.3162 5418.4345 3.5986928 0 1293 3.5986928 3.5986928 5413.6636 5392.2402 5430.3162 5418.4345 3.5986928 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59869275512 3.59869275512 3.59869275512 Force two-norm initial, final = 49.8274 49.8274 Force max component initial, final = 28.8562 28.8562 Final line search alpha, max atom move = 2.58197e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 68.65 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.34 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0004027 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293 3.5906886 3.5906886 5412.5032 5415.9167 5407.5946 5413.9982 3.5906886 0 1294 3.5906886 3.5906886 5412.5032 5415.9167 5407.5946 5413.9982 3.5906886 0 Loop time of 0.00275111 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59068856187 3.59068856187 3.59068856187 Force two-norm initial, final = 49.8165 49.8165 Force max component initial, final = 28.7797 28.7797 Final line search alpha, max atom move = 2.58883e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001889 | 0.001889 | 0.001889 | 0.0 | 68.66 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.14 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004172 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 1294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294 3.6056977 3.6056977 5407.3766 5428.6235 5385.575 5407.9314 3.6056977 0 1295 3.6056977 3.6056977 5407.3766 5428.6235 5385.575 5407.9314 3.6056977 0 Loop time of 0.002671 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60569766192 3.60569766192 3.60569766192 Force two-norm initial, final = 49.7696 49.7696 Force max component initial, final = 28.8472 28.8472 Final line search alpha, max atom move = 2.58277e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 68.42 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.26 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.46 Other | | 0.0004041 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295 3.632038 3.632038 5394.088 5423.9863 5369.6801 5388.5977 3.632038 0 1296 3.632038 3.632038 5394.088 5423.9863 5369.6801 5388.5977 3.632038 0 Loop time of 0.00402594 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 = 3.63203804006 3.63203804006 3.63203804006 Force two-norm initial, final = 49.6475 49.6475 Force max component initial, final = 28.8226 28.8226 Final line search alpha, max atom move = 2.58498e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028353 | 0.0028353 | 0.0028353 | 0.0 | 70.43 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 6.73 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.41 Other | | 0.0006835 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296 3.6574322 3.6574322 5381.1282 5412.3117 5361.8963 5369.1764 3.6574322 0 1297 3.6574322 3.6574322 5381.1282 5412.3117 5361.8963 5369.1764 3.6574322 0 Loop time of 0.0041101 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 = 3.65743222882 3.65743222882 3.65743222882 Force two-norm initial, final = 49.5282 49.5282 Force max component initial, final = 28.7606 28.7606 Final line search alpha, max atom move = 2.59056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002722 | 0.002722 | 0.002722 | 0.0 | 66.23 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 10.95 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.34 Other | | 0.0006824 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297 3.6824616 3.6824616 5382.4664 5407.2923 5361.7912 5378.3157 3.6824616 0 1298 3.6824616 3.6824616 5382.4664 5407.2923 5361.7912 5378.3157 3.6824616 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68246164156 3.68246164156 3.68246164156 Force two-norm initial, final = 49.5404 49.5404 Force max component initial, final = 28.7339 28.7339 Final line search alpha, max atom move = 2.59296e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 68.04 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.19 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004241 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298 3.7105657 3.7105657 5388.7907 5404.8635 5362.3103 5399.1983 3.7105657 0 1299 3.7105657 3.7105657 5388.7907 5404.8635 5362.3103 5399.1983 3.7105657 0 Loop time of 0.00279498 on 1 procs for 1 steps with 116 atoms 143.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71056570106 3.71056570106 3.71056570106 Force two-norm initial, final = 49.5986 49.5986 Force max component initial, final = 28.721 28.721 Final line search alpha, max atom move = 2.59413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 65.09 Neigh | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 14.06 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.0004072 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299 3.7384866 3.7384866 5396.4196 5401.8765 5360.955 5426.4273 3.7384866 0 1300 3.7384866 3.7384866 5396.4196 5401.8765 5360.955 5426.4273 3.7384866 0 Loop time of 0.00276399 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7384865978 3.7384865978 3.7384865978 Force two-norm initial, final = 49.6691 49.6691 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 67.69 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.13 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 1.72 Other | | 0.0004179 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300 3.7528318 3.7528318 5398.8918 5393.5962 5356.7236 5446.3558 3.7528318 0 1301 3.7528318 3.7528318 5398.8918 5393.5962 5356.7236 5446.3558 3.7528318 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75283176751 3.75283176751 3.75283176751 Force two-norm initial, final = 49.6924 49.6924 Force max component initial, final = 28.9415 28.9415 Final line search alpha, max atom move = 2.57436e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 67.42 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 10.57 Comm | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004225 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 1302 3.7513833 3.7513833 5402.7912 5384.163 5354.7302 5469.4805 3.7513833 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7292 49.7292 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 66.77 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.67 Comm | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 6.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004315 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 1303 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 Loop time of 0.00275683 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 67.53 Neigh | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 10.82 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004306 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303 3.7685355 3.7685355 5423.5694 5380.9462 5374.34 5515.4219 3.7685355 0 1304 3.7685355 3.7685355 5423.5694 5380.9462 5374.34 5515.4219 3.7685355 0 Loop time of 0.00297308 on 1 procs for 1 steps with 116 atoms 134.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76853552171 3.76853552171 3.76853552171 Force two-norm initial, final = 49.922 49.922 Force max component initial, final = 29.3085 29.3085 Final line search alpha, max atom move = 2.54212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 67.05 Neigh | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 11.34 Comm | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.29 Other | | 0.0004601 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304 3.7833274 3.7833274 5431.3421 5377.922 5360.1987 5555.9056 3.7833274 0 1305 3.7833274 3.7833274 5431.3421 5377.922 5360.1987 5555.9056 3.7833274 0 Loop time of 0.00277305 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78332744137 3.78332744137 3.78332744137 Force two-norm initial, final = 49.9967 49.9967 Force max component initial, final = 29.5236 29.5236 Final line search alpha, max atom move = 2.5236e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 68.67 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.13 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.47 Other | | 0.0004213 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305 3.8077348 3.8077348 5436.5535 5372.5733 5338.6436 5598.4435 3.8077348 0 1306 3.8077348 3.8077348 5436.5535 5372.5733 5338.6436 5598.4435 3.8077348 0 Loop time of 0.00275612 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80773481977 3.80773481977 3.80773481977 Force two-norm initial, final = 50.0495 50.0495 Force max component initial, final = 29.7496 29.7496 Final line search alpha, max atom move = 2.50443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 68.48 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.16 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.49 Other | | 0.0004308 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306 3.8329102 3.8329102 5419.7279 5343.8952 5303.0363 5612.2522 3.8329102 0 1307 3.8329102 3.8329102 5419.7279 5343.8952 5303.0363 5612.2522 3.8329102 0 Loop time of 0.00264621 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83291017915 3.83291017915 3.83291017915 Force two-norm initial, final = 49.8994 49.8994 Force max component initial, final = 29.823 29.823 Final line search alpha, max atom move = 4.99653e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00179 | 0.00179 | 0.00179 | 0.0 | 67.65 Neigh | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 11.34 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004044 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307 3.8499443 3.8499443 5361.5652 5265.8829 5248.756 5570.0567 3.8499443 0 1308 3.8499443 3.8499443 5361.5652 5265.8829 5248.756 5570.0567 3.8499443 0 Loop time of 0.00264096 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84994434648 3.84994434648 3.84994434648 Force two-norm initial, final = 49.3666 49.3666 Force max component initial, final = 29.5988 29.5988 Final line search alpha, max atom move = 5.03438e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 67.51 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.82 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0004072 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308 3.8514327 3.8514327 5306.9028 5187.4342 5202.4022 5530.872 3.8514327 0 1309 3.8514327 3.8514327 5306.9028 5187.4342 5202.4022 5530.872 3.8514327 0 Loop time of 0.00264502 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8514327083 3.8514327083 3.8514327083 Force two-norm initial, final = 48.8665 48.8665 Force max component initial, final = 29.3906 29.3906 Final line search alpha, max atom move = 5.07005e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 68.42 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.71 Comm | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0004003 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309 3.8323963 3.8323963 5366.1073 5241.6381 5229.0545 5627.6292 3.8323963 0 1310 3.8323963 3.8323963 5366.1073 5241.6381 5229.0545 5627.6292 3.8323963 0 Loop time of 0.00269699 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83239633862 3.83239633862 3.83239633862 Force two-norm initial, final = 49.4193 49.4193 Force max component initial, final = 29.9047 29.9047 Final line search alpha, max atom move = 4.98288e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 67.03 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.71 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004377 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310 3.8157871 3.8157871 5463.1066 5358.3874 5272.7923 5758.14 3.8157871 0 1311 3.8157871 3.8157871 5463.1066 5358.3874 5272.7923 5758.14 3.8157871 0 Loop time of 0.00269985 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81578708443 3.81578708443 3.81578708443 Force two-norm initial, final = 50.3211 50.3211 Force max component initial, final = 30.5983 30.5983 Final line search alpha, max atom move = 4.86994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 67.88 Neigh | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 10.72 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.51 Other | | 0.0004156 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311 3.8256162 3.8256162 5402.7585 5284.3337 5245.5962 5678.3455 3.8256162 0 1312 3.8256162 3.8256162 5402.7585 5284.3337 5245.5962 5678.3455 3.8256162 0 Loop time of 0.00266194 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82561619036 3.82561619036 3.82561619036 Force two-norm initial, final = 49.7601 49.7601 Force max component initial, final = 30.1742 30.1742 Final line search alpha, max atom move = 4.93837e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017967 | 0.0017967 | 0.0017967 | 0.0 | 67.50 Neigh | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 11.27 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0004084 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312 3.8470732 3.8470732 5307.0837 5179.6747 5201.567 5540.0094 3.8470732 0 1313 3.8470732 3.8470732 5307.0837 5179.6747 5201.567 5540.0094 3.8470732 0 Loop time of 0.00269604 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84707324943 3.84707324943 3.84707324943 Force two-norm initial, final = 48.87 48.87 Force max component initial, final = 29.4391 29.4391 Final line search alpha, max atom move = 5.06169e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 68.56 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.76 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0003948 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313 3.8525568 3.8525568 5340.2503 5235.7872 5231.7289 5553.2348 3.8525568 0 1314 3.8525568 3.8525568 5340.2503 5235.7872 5231.7289 5553.2348 3.8525568 0 Loop time of 0.00266886 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85255684565 3.85255684565 3.85255684565 Force two-norm initial, final = 49.1712 49.1712 Force max component initial, final = 29.5094 29.5094 Final line search alpha, max atom move = 5.04963e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 66.90 Neigh | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 11.47 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.000423 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314 3.8398544 3.8398544 5405.6787 5324.5814 5287.0842 5605.3705 3.8398544 0 1315 3.8398544 3.8398544 5405.6787 5324.5814 5287.0842 5605.3705 3.8398544 0 Loop time of 0.00264907 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83985442608 3.83985442608 3.83985442608 Force two-norm initial, final = 49.7712 49.7712 Force max component initial, final = 29.7865 29.7865 Final line search alpha, max atom move = 5.00266e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001806 | 0.001806 | 0.001806 | 0.0 | 68.18 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.79 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0003965 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315 3.816506 3.816506 5433.9896 5366.4039 5328.4335 5607.1314 3.816506 0 1316 3.816506 3.816506 5433.9896 5366.4039 5328.4335 5607.1314 3.816506 0 Loop time of 0.00353694 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 = 3.81650597324 3.81650597324 3.81650597324 Force two-norm initial, final = 50.0275 50.0275 Force max component initial, final = 29.7958 29.7958 Final line search alpha, max atom move = 2.50055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00248 | 0.00248 | 0.00248 | 0.0 | 70.12 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 8.40 Comm | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.34 Other | | 0.0005536 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316 3.7907967 3.7907967 5434.1619 5377.1929 5354.0631 5571.2296 3.7907967 0 1317 3.7907967 3.7907967 5434.1619 5377.1929 5354.0631 5571.2296 3.7907967 0 Loop time of 0.00406289 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 = 3.79079670202 3.79079670202 3.79079670202 Force two-norm initial, final = 50.0241 50.0241 Force max component initial, final = 29.605 29.605 Final line search alpha, max atom move = 2.51666e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027149 | 0.0027149 | 0.0027149 | 0.0 | 66.82 Neigh | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 11.11 Comm | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.29 Other | | 0.0006638 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317 3.7721631 3.7721631 5425.6526 5379.4407 5370.2939 5527.2232 3.7721631 0 1318 3.7721631 3.7721631 5425.6526 5379.4407 5370.2939 5527.2232 3.7721631 0 Loop time of 0.00304484 on 1 procs for 1 steps with 116 atoms 131.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77216307286 3.77216307286 3.77216307286 Force two-norm initial, final = 49.942 49.942 Force max component initial, final = 29.3712 29.3712 Final line search alpha, max atom move = 2.5367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 68.59 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 9.33 Comm | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 6.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.32 Other | | 0.000468 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318 3.7635167 3.7635167 5420.1728 5384.7441 5379.2211 5496.5532 3.7635167 0 1319 3.7635167 3.7635167 5420.1728 5384.7441 5379.2211 5496.5532 3.7635167 0 Loop time of 0.00453496 on 1 procs for 1 steps with 116 atoms 176.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76351665641 3.76351665641 3.76351665641 Force two-norm initial, final = 49.8896 49.8896 Force max component initial, final = 29.2082 29.2082 Final line search alpha, max atom move = 2.55085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030153 | 0.0030153 | 0.0030153 | 0.0 | 66.49 Neigh | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 10.06 Comm | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.29 Other | | 0.0007987 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319 3.7558042 3.7558042 5414.2914 5393.4979 5379.0616 5470.3148 3.7558042 0 1320 3.7558042 3.7558042 5414.2914 5393.4979 5379.0616 5470.3148 3.7558042 0 Loop time of 0.00447297 on 1 procs for 1 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 = 3.75580417197 3.75580417197 3.75580417197 Force two-norm initial, final = 49.8344 49.8344 Force max component initial, final = 29.0688 29.0688 Final line search alpha, max atom move = 2.56309e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030124 | 0.0030124 | 0.0030124 | 0.0 | 67.35 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 9.75 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.27 Other | | 0.000766 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320 3.7395803 3.7395803 5398.4144 5399.0689 5362.9485 5433.2257 3.7395803 0 1321 3.7395803 3.7395803 5398.4144 5399.0689 5362.9485 5433.2257 3.7395803 0 Loop time of 0.00454783 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 = 3.73958025343 3.73958025343 3.73958025343 Force two-norm initial, final = 49.6875 49.6875 Force max component initial, final = 28.8717 28.8717 Final line search alpha, max atom move = 2.58058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030236 | 0.0030236 | 0.0030236 | 0.0 | 66.48 Neigh | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 10.47 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.0007815 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321 3.7157689 3.7157689 5390.3128 5403.439 5361.5109 5405.9884 3.7157689 0 1322 3.7157689 3.7157689 5390.3128 5403.439 5361.5109 5405.9884 3.7157689 0 Loop time of 0.00426722 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 = 3.71576889946 3.71576889946 3.71576889946 Force two-norm initial, final = 49.6126 49.6126 Force max component initial, final = 28.727 28.727 Final line search alpha, max atom move = 2.59359e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002815 | 0.002815 | 0.002815 | 0.0 | 65.97 Neigh | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 10.90 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.38 Other | | 0.0007226 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322 3.688871 3.688871 5383.3122 5405.7801 5361.791 5382.3656 3.688871 0 1323 3.688871 3.688871 5383.3122 5405.7801 5361.791 5382.3656 3.688871 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.688871007 3.688871007 3.688871007 Force two-norm initial, final = 49.5481 49.5481 Force max component initial, final = 28.7258 28.7258 Final line search alpha, max atom move = 2.59369e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 67.73 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.54 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004134 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323 3.665329 3.665329 5384.4319 5411.8894 5364.1869 5377.2194 3.665329 0 1324 3.665329 3.665329 5384.4319 5411.8894 5364.1869 5377.2194 3.665329 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6653289554 3.6653289554 3.6653289554 Force two-norm initial, final = 49.5585 49.5585 Force max component initial, final = 28.7583 28.7583 Final line search alpha, max atom move = 2.59076e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 67.77 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.61 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004227 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324 3.6434355 3.6434355 5395.8424 5422.8629 5370.505 5394.1592 3.6434355 0 1325 3.6434355 3.6434355 5395.8424 5422.8629 5370.505 5394.1592 3.6434355 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64343551996 3.64343551996 3.64343551996 Force two-norm initial, final = 49.6636 49.6636 Force max component initial, final = 28.8166 28.8166 Final line search alpha, max atom move = 2.58551e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 68.14 Neigh | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 10.64 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004091 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325 3.6191814 3.6191814 5410.1268 5430.8927 5382.8799 5416.6079 3.6191814 0 1326 3.6191814 3.6191814 5410.1268 5430.8927 5382.8799 5416.6079 3.6191814 0 Loop time of 0.00362802 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 = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.795 49.795 Force max component initial, final = 28.8593 28.8593 Final line search alpha, max atom move = 2.58169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025568 | 0.0025568 | 0.0025568 | 0.0 | 70.47 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 7.74 Comm | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.32 Other | | 0.0005846 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326 3.6011821 3.6011821 5415.9643 5423.5579 5400.7245 5423.6104 3.6011821 0 1327 3.6011821 3.6011821 5415.9643 5423.5579 5400.7245 5423.6104 3.6011821 0 Loop time of 0.0033679 on 1 procs for 1 steps with 116 atoms 118.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6011821001 3.6011821001 3.6011821001 Force two-norm initial, final = 49.8485 49.8485 Force max component initial, final = 28.8206 28.8206 Final line search alpha, max atom move = 2.58516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 64.48 Neigh | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 13.16 Comm | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.37 Other | | 0.0005546 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 1327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327 3.6011749 3.6011749 5408.1741 5398.3098 5417.8991 5408.3134 3.6011749 0 1328 3.6011749 3.6011749 5408.1741 5398.3098 5417.8991 5408.3134 3.6011749 0 Loop time of 0.00276804 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60117488779 3.60117488779 3.60117488779 Force two-norm initial, final = 49.7767 49.7767 Force max component initial, final = 28.7902 28.7902 Final line search alpha, max atom move = 2.58788e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 68.27 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.04 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004339 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4374 Ave neighs/atom = 37.7069 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 : 1328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328 3.6191814 3.6191814 5410.1268 5379.9491 5433.8235 5416.6079 3.6191814 0 1329 3.6191814 3.6191814 5410.1268 5379.9491 5433.8235 5416.6079 3.6191814 0 Loop time of 0.00279403 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.7951 49.7951 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 2.5803e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00192 | 0.00192 | 0.00192 | 0.0 | 68.72 Neigh | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 10.80 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004089 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329 3.6433806 3.6433806 5424.612 5376.086 5447.8861 5449.864 3.6433806 0 1330 3.6433806 3.6433806 5424.612 5376.086 5447.8861 5449.864 3.6433806 0 Loop time of 0.00270391 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64338064922 3.64338064922 3.64338064922 Force two-norm initial, final = 49.929 49.929 Force max component initial, final = 28.9601 28.9601 Final line search alpha, max atom move = 2.5727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 68.06 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.77 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004029 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330 3.6619351 3.6619351 5434.3459 5372.257 5457.4761 5473.3047 3.6619351 0 1331 3.6619351 3.6619351 5434.3459 5372.257 5457.4761 5473.3047 3.6619351 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66193510538 3.66193510538 3.66193510538 Force two-norm initial, final = 50.0193 50.0193 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001873 | 0.001873 | 0.001873 | 0.0 | 67.62 Neigh | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 11.44 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004129 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331 3.6892759 3.6892759 5439.843 5370.9089 5463.1775 5485.4426 3.6892759 0 1332 3.6892759 3.6892759 5439.843 5370.9089 5463.1775 5485.4426 3.6892759 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68927590066 3.68927590066 3.68927590066 Force two-norm initial, final = 50.0703 50.0703 Force max component initial, final = 29.1492 29.1492 Final line search alpha, max atom move = 2.55602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 68.61 Neigh | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 10.19 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004189 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332 3.7112127 3.7112127 5363.3861 5229.6613 5466.7709 5393.7261 3.7112127 0 1333 3.7112127 3.7112127 5363.3861 5229.6613 5466.7709 5393.7261 3.7112127 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71121268924 3.71121268924 3.71121268924 Force two-norm initial, final = 49.3729 49.3729 Force max component initial, final = 29.0499 29.0499 Final line search alpha, max atom move = 2.56475e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 68.12 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.29 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004234 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333 3.7217692 3.7217692 5362.8017 5225.8842 5469.1463 5393.3746 3.7217692 0 1334 3.7217692 3.7217692 5362.8017 5225.8842 5469.1463 5393.3746 3.7217692 0 Loop time of 0.00262499 on 1 procs for 1 steps with 116 atoms 152.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72176916801 3.72176916801 3.72176916801 Force two-norm initial, final = 49.3679 49.3679 Force max component initial, final = 29.0626 29.0626 Final line search alpha, max atom move = 5.12727e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 67.98 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.86 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003939 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334 3.7306107 3.7306107 5419.2692 5318.7761 5470.4717 5468.5597 3.7306107 0 1335 3.7306107 3.7306107 5419.2692 5318.7761 5470.4717 5468.5597 3.7306107 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 145.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73061065569 3.73061065569 3.73061065569 Force two-norm initial, final = 49.8831 49.8831 Force max component initial, final = 29.0696 29.0696 Final line search alpha, max atom move = 2.56301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 67.19 Neigh | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 11.36 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004218 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335 3.7322417 3.7322417 5429.7869 5335.6774 5470.6634 5483.0201 3.7322417 0 1336 3.7322417 3.7322417 5429.7869 5335.6774 5470.6634 5483.0201 3.7322417 0 Loop time of 0.00280118 on 1 procs for 1 steps with 116 atoms 142.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224173546 3.73224173546 3.73224173546 Force two-norm initial, final = 49.9794 49.9794 Force max component initial, final = 29.1363 29.1363 Final line search alpha, max atom move = 2.55715e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001924 | 0.001924 | 0.001924 | 0.0 | 68.69 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.24 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.38 Other | | 0.000416 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336 3.7251029 3.7251029 5383.7815 5260.7214 5469.7123 5420.9107 3.7251029 0 1337 3.7251029 3.7251029 5383.7815 5260.7214 5469.7123 5420.9107 3.7251029 0 Loop time of 0.00412488 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 = 3.72510294574 3.72510294574 3.72510294574 Force two-norm initial, final = 49.559 49.559 Force max component initial, final = 29.0656 29.0656 Final line search alpha, max atom move = 2.56337e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028238 | 0.0028238 | 0.0028238 | 0.0 | 68.46 Neigh | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 8.83 Comm | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.32 Other | | 0.0007021 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337 3.7149554 3.7149554 5351.1848 5207.5443 5467.68 5378.33 3.7149554 0 1338 3.7149554 3.7149554 5351.1848 5207.5443 5467.68 5378.33 3.7149554 0 Loop time of 0.00300908 on 1 procs for 1 steps with 116 atoms 132.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71495540728 3.71495540728 3.71495540728 Force two-norm initial, final = 49.2622 49.2622 Force max component initial, final = 29.0548 29.0548 Final line search alpha, max atom move = 5.12864e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 64.27 Neigh | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 13.22 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.40 Other | | 0.0004992 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338 3.6986272 3.6986272 5418.5193 5330.2347 5464.5469 5460.7764 3.6986272 0 1339 3.6986272 3.6986272 5418.5193 5330.2347 5464.5469 5460.7764 3.6986272 0 Loop time of 0.00401998 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 = 3.69862718717 3.69862718717 3.69862718717 Force two-norm initial, final = 49.8752 49.8752 Force max component initial, final = 29.0381 29.0381 Final line search alpha, max atom move = 2.56579e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 70.68 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 6.96 Comm | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.40 Other | | 0.0006711 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339 3.6693404 3.6693404 5448.8968 5393.9073 5459.8041 5492.9789 3.6693404 0 1340 3.6693404 3.6693404 5448.8968 5393.9073 5459.8041 5492.9789 3.6693404 0 Loop time of 0.00450802 on 1 procs for 1 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 = 3.66934039626 3.66934039626 3.66934039626 Force two-norm initial, final = 50.153 50.153 Force max component initial, final = 29.1892 29.1892 Final line search alpha, max atom move = 2.55251e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030057 | 0.0030057 | 0.0030057 | 0.0 | 66.68 Neigh | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 10.40 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007632 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340 3.6506501 3.6506501 5428.7635 5375.2547 5451.5604 5459.4753 3.6506501 0 1341 3.6506501 3.6506501 5428.7635 5375.2547 5451.5604 5459.4753 3.6506501 0 Loop time of 0.00452805 on 1 procs for 1 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 = 3.65065005011 3.65065005011 3.65065005011 Force two-norm initial, final = 49.9674 49.9674 Force max component initial, final = 29.0112 29.0112 Final line search alpha, max atom move = 2.56818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029831 | 0.0029831 | 0.0029831 | 0.0 | 65.88 Neigh | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 10.09 Comm | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.0008161 | | | 18.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341 3.6272165 3.6272165 5413.962 5377.1485 5438.8501 5425.8873 3.6272165 0 1342 3.6272165 3.6272165 5413.962 5377.1485 5438.8501 5425.8873 3.6272165 0 Loop time of 0.00458598 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 = 3.62721650579 3.62721650579 3.62721650579 Force two-norm initial, final = 49.8305 49.8305 Force max component initial, final = 28.9016 28.9016 Final line search alpha, max atom move = 2.57791e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030437 | 0.0030437 | 0.0030437 | 0.0 | 66.37 Neigh | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 10.45 Comm | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.29 Other | | 0.0007861 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342 3.6056977 3.6056977 5407.3766 5390.838 5423.3605 5407.9314 3.6056977 0 1343 3.6056977 3.6056977 5407.3766 5390.838 5423.3605 5407.9314 3.6056977 0 Loop time of 0.00326085 on 1 procs for 1 steps with 116 atoms 122.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60569766192 3.60569766192 3.60569766192 Force two-norm initial, final = 49.7695 49.7695 Force max component initial, final = 28.8193 28.8193 Final line search alpha, max atom move = 2.58528e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020847 | 0.0020847 | 0.0020847 | 0.0 | 63.93 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 13.71 Comm | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.35 Other | | 0.0005274 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343 3.5986928 3.5986928 5413.6636 5415.9838 5406.5726 5418.4345 3.5986928 0 1344 3.5986928 3.5986928 5413.6636 5415.9838 5406.5726 5418.4345 3.5986928 0 Loop time of 0.00338602 on 1 procs for 1 steps with 116 atoms 118.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59869275512 3.59869275512 3.59869275512 Force two-norm initial, final = 49.8272 49.8272 Force max component initial, final = 28.7931 28.7931 Final line search alpha, max atom move = 2.58763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 69.20 Neigh | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 8.98 Comm | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.37 Other | | 0.0005455 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344 3.6118567 3.6118567 5413.8406 5430.7131 5388.6995 5422.1094 3.6118567 0 1345 3.6118567 3.6118567 5413.8406 5430.7131 5388.6995 5422.1094 3.6118567 0 Loop time of 0.00271106 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61185673848 3.61185673848 3.61185673848 Force two-norm initial, final = 49.8291 49.8291 Force max component initial, final = 28.8583 28.8583 Final line search alpha, max atom move = 2.58178e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 68.53 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.51 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004096 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345 3.6354759 3.6354759 5401.1085 5426.7864 5373.7494 5402.7895 3.6354759 0 1346 3.6354759 3.6354759 5401.1085 5426.7864 5373.7494 5402.7895 3.6354759 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63547593979 3.63547593979 3.63547593979 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 28.8375 28.8375 Final line search alpha, max atom move = 2.58365e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 66.76 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.83 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004458 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 3.6580912 3.6580912 5387.122 5415.0175 5365.8911 5380.4574 3.6580912 0 1347 3.6580912 3.6580912 5387.122 5415.0175 5365.8911 5380.4574 3.6580912 0 Loop time of 0.00265408 on 1 procs for 1 steps with 116 atoms 150.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65809116803 3.65809116803 3.65809116803 Force two-norm initial, final = 49.5833 49.5833 Force max component initial, final = 28.7749 28.7749 Final line search alpha, max atom move = 2.58926e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 68.10 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.36 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.44 Other | | 0.000407 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347 3.6806241 3.6806241 5382.4937 5407.2427 5362.1068 5378.1316 3.6806241 0 1348 3.6806241 3.6806241 5382.4937 5407.2427 5362.1068 5378.1316 3.6806241 0 Loop time of 0.00402093 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 = 3.6806241061 3.6806241061 3.6806241061 Force two-norm initial, final = 49.5406 49.5406 Force max component initial, final = 28.7336 28.7336 Final line search alpha, max atom move = 2.59298e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026972 | 0.0026972 | 0.0026972 | 0.0 | 67.08 Neigh | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 9.55 Comm | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.37 Other | | 0.000706 | | | 17.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348 3.7065664 3.7065664 5387.4067 5404.0259 5361.7767 5396.4177 3.7065664 0 1349 3.7065664 3.7065664 5387.4067 5404.0259 5361.7767 5396.4177 3.7065664 0 Loop time of 0.0029242 on 1 procs for 1 steps with 116 atoms 136.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70656637195 3.70656637195 3.70656637195 Force two-norm initial, final = 49.5858 49.5858 Force max component initial, final = 28.7165 28.7165 Final line search alpha, max atom move = 2.59453e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 66.25 Neigh | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 12.45 Comm | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.30 Other | | 0.0004368 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349 3.7324517 3.7324517 5391.4962 5399.9124 5355.3311 5419.2451 3.7324517 0 1350 3.7324517 3.7324517 5391.4962 5399.9124 5355.3311 5419.2451 3.7324517 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245167801 3.73245167801 3.73245167801 Force two-norm initial, final = 49.6238 49.6238 Force max component initial, final = 28.7974 28.7974 Final line search alpha, max atom move = 2.58724e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 68.02 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.21 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004344 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350 3.7515018 3.7515018 5410.5258 5396.0228 5375.8563 5459.6983 3.7515018 0 1351 3.7515018 3.7515018 5410.5258 5396.0228 5375.8563 5459.6983 3.7515018 0 Loop time of 0.00369191 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 = 3.75150180947 3.75150180947 3.75150180947 Force two-norm initial, final = 49.7994 49.7994 Force max component initial, final = 29.0124 29.0124 Final line search alpha, max atom move = 2.56807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025997 | 0.0025997 | 0.0025997 | 0.0 | 70.42 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 7.42 Comm | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.43 Other | | 0.0005965 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 1352 3.761385 3.761385 5418.5222 5387.3486 5380.2569 5487.961 3.761385 0 Loop time of 0.00317812 on 1 procs for 1 steps with 116 atoms 125.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020792 | 0.0020792 | 0.0020792 | 0.0 | 65.42 Neigh | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 12.78 Comm | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.41 Other | | 0.0005031 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 1353 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7439 49.7439 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 68.24 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.45 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.50 Other | | 0.0004158 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353 3.7942078 3.7942078 5392.2794 5378.4059 5322.7628 5475.6696 3.7942078 0 1354 3.7942078 3.7942078 5392.2794 5378.4059 5322.7628 5475.6696 3.7942078 0 Loop time of 0.00274515 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79420782624 3.79420782624 3.79420782624 Force two-norm initial, final = 49.6338 49.6338 Force max component initial, final = 29.0972 29.0972 Final line search alpha, max atom move = 2.56058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 69.23 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.05 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.000406 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354 3.8064963 3.8064963 5383.0262 5371.9386 5285.0737 5492.0665 3.8064963 0 1355 3.8064963 3.8064963 5383.0262 5371.9386 5285.0737 5492.0665 3.8064963 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80649629057 3.80649629057 3.80649629057 Force two-norm initial, final = 49.5514 49.5514 Force max component initial, final = 29.1844 29.1844 Final line search alpha, max atom move = 2.55294e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 68.31 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.49 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.000407 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355 3.8248405 3.8248405 5377.0952 5361.7476 5251.4615 5518.0766 3.8248405 0 1356 3.8248405 3.8248405 5377.0952 5361.7476 5251.4615 5518.0766 3.8248405 0 Loop time of 0.00264621 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82484048849 3.82484048849 3.82484048849 Force two-norm initial, final = 49.501 49.501 Force max component initial, final = 29.3226 29.3226 Final line search alpha, max atom move = 5.0818e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 66.91 Neigh | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 11.86 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.59 Other | | 0.0003965 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356 3.8453302 3.8453302 5353.7319 5325.2458 5214.0642 5521.8856 3.8453302 0 1357 3.8453302 3.8453302 5353.7319 5325.2458 5214.0642 5521.8856 3.8453302 0 Loop time of 0.00264311 on 1 procs for 1 steps with 116 atoms 151.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84533019427 3.84533019427 3.84533019427 Force two-norm initial, final = 49.2896 49.2896 Force max component initial, final = 29.3428 29.3428 Final line search alpha, max atom move = 5.0783e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 68.19 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.59 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0003934 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357 3.8588052 3.8588052 5314.095 5262.5552 5175.7636 5503.9663 3.8588052 0 1358 3.8588052 3.8588052 5314.095 5262.5552 5175.7636 5503.9663 3.8588052 0 Loop time of 0.00308299 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85880524342 3.85880524342 3.85880524342 Force two-norm initial, final = 48.9275 48.9275 Force max component initial, final = 29.2476 29.2476 Final line search alpha, max atom move = 5.09483e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 67.64 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 9.09 Comm | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.32 Other | | 0.0005381 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358 3.8568965 3.8568965 5304.7226 5227.4632 5166.2818 5520.4228 3.8568965 0 1359 3.8568965 3.8568965 5304.7226 5227.4632 5166.2818 5520.4228 3.8568965 0 Loop time of 0.00402403 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 = 3.8568965487 3.8568965487 3.8568965487 Force two-norm initial, final = 48.8453 48.8453 Force max component initial, final = 29.335 29.335 Final line search alpha, max atom move = 5.07964e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026567 | 0.0026567 | 0.0026567 | 0.0 | 66.02 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 10.39 Comm | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.36 Other | | 0.0007062 | | | 17.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359 3.8415602 3.8415602 5355.5345 5271.7534 5192.5519 5602.2981 3.8415602 0 1360 3.8415602 3.8415602 5355.5345 5271.7534 5192.5519 5602.2981 3.8415602 0 Loop time of 0.004071 on 1 procs for 1 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 = 3.84156023029 3.84156023029 3.84156023029 Force two-norm initial, final = 49.3196 49.3196 Force max component initial, final = 29.7701 29.7701 Final line search alpha, max atom move = 5.00541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027132 | 0.0027132 | 0.0027132 | 0.0 | 66.65 Neigh | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 10.24 Comm | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.35 Other | | 0.0006909 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360 3.8323963 3.8323963 5366.1073 5272.5868 5198.1058 5627.6292 3.8323963 0 1361 3.8323963 3.8323963 5366.1073 5272.5868 5198.1058 5627.6292 3.8323963 0 Loop time of 0.00310588 on 1 procs for 1 steps with 116 atoms 128.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83239633862 3.83239633862 3.83239633862 Force two-norm initial, final = 49.42 49.42 Force max component initial, final = 29.9047 29.9047 Final line search alpha, max atom move = 4.98288e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 65.23 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 13.36 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.18 Other | | 0.0004728 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361 3.8382189 3.8382189 5367.1724 5281.1041 5198.4928 5621.9204 3.8382189 0 1362 3.8382189 3.8382189 5367.1724 5281.1041 5198.4928 5621.9204 3.8382189 0 Loop time of 0.00351095 on 1 procs for 1 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 = 3.83821888542 3.83821888542 3.83821888542 Force two-norm initial, final = 49.4285 49.4285 Force max component initial, final = 29.8744 29.8744 Final line search alpha, max atom move = 4.98794e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024149 | 0.0024149 | 0.0024149 | 0.0 | 68.78 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 8.00 Comm | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.52 Other | | 0.0006068 | | | 17.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362 3.8514327 3.8514327 5306.9028 5220.7735 5169.0628 5530.872 3.8514327 0 1363 3.8514327 3.8514327 5306.9028 5220.7735 5169.0628 5530.872 3.8514327 0 Loop time of 0.00334692 on 1 procs for 1 steps with 116 atoms 119.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8514327083 3.8514327083 3.8514327083 Force two-norm initial, final = 48.8668 48.8668 Force max component initial, final = 29.3906 29.3906 Final line search alpha, max atom move = 5.07005e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002152 | 0.002152 | 0.002152 | 0.0 | 64.30 Neigh | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 12.39 Comm | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 6.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.42 Other | | 0.0005414 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363 3.86027 3.86027 5306.8281 5246.4563 5169.0408 5504.9871 3.86027 0 1364 3.86027 3.86027 5306.8281 5246.4563 5169.0408 5504.9871 3.86027 0 Loop time of 0.0030241 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8602700433 3.8602700433 3.8602700433 Force two-norm initial, final = 48.8619 48.8619 Force max component initial, final = 29.253 29.253 Final line search alpha, max atom move = 5.09389e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020943 | 0.0020943 | 0.0020943 | 0.0 | 69.25 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 9.39 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.23 Other | | 0.0004766 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364 3.8510601 3.8510601 5340.406 5305.3077 5199.9701 5515.9402 3.8510601 0 1365 3.8510601 3.8510601 5340.406 5305.3077 5199.9701 5515.9402 3.8510601 0 Loop time of 0.00361586 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 = 3.85106005385 3.85106005385 3.85106005385 Force two-norm initial, final = 49.1679 49.1679 Force max component initial, final = 29.3112 29.3112 Final line search alpha, max atom move = 5.08377e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002306 | 0.002306 | 0.002306 | 0.0 | 63.77 Neigh | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 11.55 Comm | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.34 Other | | 0.0006783 | | | 18.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365 3.8318439 3.8318439 5371.6885 5353.001 5239.638 5522.4266 3.8318439 0 1366 3.8318439 3.8318439 5371.6885 5353.001 5239.638 5522.4266 3.8318439 0 Loop time of 0.00271797 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83184385353 3.83184385353 3.83184385353 Force two-norm initial, final = 49.4525 49.4525 Force max component initial, final = 29.3457 29.3457 Final line search alpha, max atom move = 5.0778e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018544 | 0.0018544 | 0.0018544 | 0.0 | 68.23 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.15 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.0004017 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366 3.811911 3.811911 5382.307 5370.7281 5273.9515 5502.2415 3.811911 0 1367 3.811911 3.811911 5382.307 5370.7281 5273.9515 5502.2415 3.811911 0 Loop time of 0.00271106 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81191101256 3.81191101256 3.81191101256 Force two-norm initial, final = 49.5461 49.5461 Force max component initial, final = 29.2384 29.2384 Final line search alpha, max atom move = 2.54821e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 68.62 Neigh | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 10.31 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004089 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367 3.7979777 3.7979777 5388.6419 5375.9489 5310.5076 5479.4692 3.7979777 0 1368 3.7979777 3.7979777 5388.6419 5375.9489 5310.5076 5479.4692 3.7979777 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979776647 3.7979776647 3.7979776647 Force two-norm initial, final = 49.6011 49.6011 Force max component initial, final = 29.1174 29.1174 Final line search alpha, max atom move = 2.5588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 67.39 Neigh | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 10.24 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004504 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368 3.7857558 3.7857558 5400.8809 5384.3284 5345.0092 5473.3051 3.7857558 0 1369 3.7857558 3.7857558 5400.8809 5384.3284 5345.0092 5473.3051 3.7857558 0 Loop time of 0.00276089 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78575583383 3.78575583383 3.78575583383 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019033 | 0.0019033 | 0.0019033 | 0.0 | 68.94 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.33 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.48 Other | | 0.0004086 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369 3.7666552 3.7666552 5409.1885 5393.323 5370.3419 5463.9005 3.7666552 0 1370 3.7666552 3.7666552 5409.1885 5393.323 5370.3419 5463.9005 3.7666552 0 Loop time of 0.00383091 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 = 3.76665521208 3.76665521208 3.76665521208 Force two-norm initial, final = 49.7874 49.7874 Force max component initial, final = 29.0347 29.0347 Final line search alpha, max atom move = 2.5661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002672 | 0.002672 | 0.002672 | 0.0 | 69.75 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 7.47 Comm | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 5.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.45 Other | | 0.0006566 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370 3.7394393 3.7394393 5409.1767 5400.6606 5382.5185 5444.3509 3.7394393 0 1371 3.7394393 3.7394393 5409.1767 5400.6606 5382.5185 5444.3509 3.7394393 0 Loop time of 0.00418997 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 = 3.73943928864 3.73943928864 3.73943928864 Force two-norm initial, final = 49.7865 49.7865 Force max component initial, final = 28.9308 28.9308 Final line search alpha, max atom move = 2.57531e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027869 | 0.0027869 | 0.0027869 | 0.0 | 66.51 Neigh | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 10.15 Comm | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.67 Other | | 0.0006945 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371 3.7087229 3.7087229 5397.16 5403.9941 5376.1267 5411.3592 3.7087229 0 1372 3.7087229 3.7087229 5397.16 5403.9941 5376.1267 5411.3592 3.7087229 0 Loop time of 0.00454807 on 1 procs for 1 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 = 3.70872288789 3.70872288789 3.70872288789 Force two-norm initial, final = 49.6755 49.6755 Force max component initial, final = 28.7555 28.7555 Final line search alpha, max atom move = 2.59101e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030775 | 0.0030775 | 0.0030775 | 0.0 | 67.67 Neigh | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 10.13 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0007522 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372 3.6837129 3.6837129 5383.6486 5405.8994 5362.4025 5382.6438 3.6837129 0 1373 3.6837129 3.6837129 5383.6486 5405.8994 5362.4025 5382.6438 3.6837129 0 Loop time of 0.00451398 on 1 procs for 1 steps with 116 atoms 177.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68371287815 3.68371287815 3.68371287815 Force two-norm initial, final = 49.5512 49.5512 Force max component initial, final = 28.7265 28.7265 Final line search alpha, max atom move = 2.59363e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003001 | 0.003001 | 0.003001 | 0.0 | 66.48 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 10.50 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.24 Other | | 0.0007734 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373 3.6649945 3.6649945 5391.0492 5415.065 5368.3338 5389.7488 3.6649945 0 1374 3.6649945 3.6649945 5391.0492 5415.065 5368.3338 5389.7488 3.6649945 0 Loop time of 0.003299 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66499447642 3.66499447642 3.66499447642 Force two-norm initial, final = 49.6194 49.6194 Force max component initial, final = 28.7752 28.7752 Final line search alpha, max atom move = 2.58924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 64.91 Neigh | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 13.25 Comm | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.40 Other | | 0.0005171 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374 3.6481568 3.6481568 5408.2396 5428.1509 5377.7166 5418.8513 3.6481568 0 1375 3.6481568 3.6481568 5408.2396 5428.1509 5377.7166 5418.8513 3.6481568 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7777 49.7777 Force max component initial, final = 28.8447 28.8447 Final line search alpha, max atom move = 2.583e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 68.84 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.21 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.54 Other | | 0.0004156 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375 3.6290756 3.6290756 5422.3276 5435.1304 5389.2622 5442.5903 3.6290756 0 1376 3.6290756 3.6290756 5422.3276 5435.1304 5389.2622 5442.5903 3.6290756 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62907555025 3.62907555025 3.62907555025 Force two-norm initial, final = 49.9074 49.9074 Force max component initial, final = 28.9215 28.9215 Final line search alpha, max atom move = 2.57614e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 68.62 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.48 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004089 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 1376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376 3.6140492 3.6140492 5419.1187 5424.0554 5400.3249 5432.9759 3.6140492 0 1377 3.6140492 3.6140492 5419.1187 5424.0554 5400.3249 5432.9759 3.6140492 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61404916095 3.61404916095 3.61404916095 Force two-norm initial, final = 49.8776 49.8776 Force max component initial, final = 28.8704 28.8704 Final line search alpha, max atom move = 2.5807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 67.57 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.48 Comm | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 6.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004163 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4374 Ave neighs/atom = 37.7069 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 : 1377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377 3.6139345 3.6139345 5403.5646 5396.8604 5411.2317 5402.6018 3.6139345 0 1378 3.6139345 3.6139345 5403.5646 5396.8604 5411.2317 5402.6018 3.6139345 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6139345012 3.6139345012 3.6139345012 Force two-norm initial, final = 49.7343 49.7343 Force max component initial, final = 28.7548 28.7548 Final line search alpha, max atom move = 2.59107e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 67.71 Neigh | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 10.40 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004289 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378 3.6289442 3.6289442 5399.2075 5378.0788 5421.8073 5397.7365 3.6289442 0 1379 3.6289442 3.6289442 5399.2075 5378.0788 5421.8073 5397.7365 3.6289442 0 Loop time of 0.00335598 on 1 procs for 1 steps with 116 atoms 119.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62894415692 3.62894415692 3.62894415692 Force two-norm initial, final = 49.6944 49.6944 Force max component initial, final = 28.811 28.811 Final line search alpha, max atom move = 2.58602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 69.44 Neigh | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 9.12 Comm | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.42 Other | | 0.0005236 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379 3.6481568 3.6481568 5408.2396 5374.2689 5431.5986 5418.8513 3.6481568 0 1380 3.6481568 3.6481568 5408.2396 5374.2689 5431.5986 5418.8513 3.6481568 0 Loop time of 0.00416493 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 = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7778 49.7778 Force max component initial, final = 28.863 28.863 Final line search alpha, max atom move = 2.58136e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027742 | 0.0027742 | 0.0027742 | 0.0 | 66.61 Neigh | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 9.98 Comm | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.44 Other | | 0.0007257 | | | 17.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380 3.6615004 3.6615004 5415.1936 5368.1969 5440.6857 5436.6982 3.6615004 0 1381 3.6615004 3.6615004 5415.1936 5368.1969 5440.6857 5436.6982 3.6615004 0 Loop time of 0.00449395 on 1 procs for 1 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 = 3.66150035864 3.66150035864 3.66150035864 Force two-norm initial, final = 49.8422 49.8422 Force max component initial, final = 28.9113 28.9113 Final line search alpha, max atom move = 2.57704e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030353 | 0.0030353 | 0.0030353 | 0.0 | 67.54 Neigh | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 9.66 Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.0007482 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381 3.684437 3.684437 5425.6795 5371.8358 5448.8907 5456.3119 3.684437 0 1382 3.684437 3.684437 5425.6795 5371.8358 5448.8907 5456.3119 3.684437 0 Loop time of 0.00457191 on 1 procs for 1 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 = 3.68443699048 3.68443699048 3.68443699048 Force two-norm initial, final = 49.939 49.939 Force max component initial, final = 28.9944 28.9944 Final line search alpha, max atom move = 2.56966e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030229 | 0.0030229 | 0.0030229 | 0.0 | 66.12 Neigh | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 10.71 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.44 Other | | 0.0007906 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382 3.7049767 3.7049767 5352.0875 5231.9028 5454.381 5369.9786 3.7049767 0 1383 3.7049767 3.7049767 5352.0875 5231.9028 5454.381 5369.9786 3.7049767 0 Loop time of 0.00400686 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 = 3.70497665286 3.70497665286 3.70497665286 Force two-norm initial, final = 49.2677 49.2677 Force max component initial, final = 28.9841 28.9841 Final line search alpha, max atom move = 5.14115e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026357 | 0.0026357 | 0.0026357 | 0.0 | 65.78 Neigh | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 10.76 Comm | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.33 Other | | 0.000695 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383 3.7156183 3.7156183 5350.7687 5224.2836 5458.1946 5369.8279 3.7156183 0 1384 3.7156183 3.7156183 5350.7687 5224.2836 5458.1946 5369.8279 3.7156183 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71561829456 3.71561829456 3.71561829456 Force two-norm initial, final = 49.2563 49.2563 Force max component initial, final = 29.0044 29.0044 Final line search alpha, max atom move = 5.13756e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 69.42 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.37 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.0003951 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384 3.7246356 3.7246356 5408.0623 5317.178 5460.4871 5446.5217 3.7246356 0 1385 3.7246356 3.7246356 5408.0623 5317.178 5460.4871 5446.5217 3.7246356 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72463557709 3.72463557709 3.72463557709 Force two-norm initial, final = 49.7792 49.7792 Force max component initial, final = 29.0166 29.0166 Final line search alpha, max atom move = 2.5677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 67.86 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.27 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004308 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385 3.7262808 3.7262808 5418.9448 5334.4835 5460.8269 5461.5241 3.7262808 0 1386 3.7262808 3.7262808 5418.9448 5334.4835 5460.8269 5461.5241 3.7262808 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72628084248 3.72628084248 3.72628084248 Force two-norm initial, final = 49.8788 49.8788 Force max component initial, final = 29.0221 29.0221 Final line search alpha, max atom move = 2.56721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 68.10 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.63 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004182 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386 3.7190264 3.7190264 5371.509 5258.1353 5459.1607 5397.231 3.7190264 0 1387 3.7190264 3.7190264 5371.509 5258.1353 5459.1607 5397.231 3.7190264 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71902636229 3.71902636229 3.71902636229 Force two-norm initial, final = 49.4453 49.4453 Force max component initial, final = 29.0095 29.0095 Final line search alpha, max atom move = 2.56832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 68.10 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.30 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004251 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387 3.7086653 3.7086653 5339.7221 5208.499 5455.8099 5354.8576 3.7086653 0 1388 3.7086653 3.7086653 5339.7221 5208.499 5455.8099 5354.8576 3.7086653 0 Loop time of 0.00264788 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70866527239 3.70866527239 3.70866527239 Force two-norm initial, final = 49.1555 49.1555 Force max component initial, final = 28.9917 28.9917 Final line search alpha, max atom move = 5.1398e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 68.09 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.54 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.40 Other | | 0.0004084 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388 3.6930256 3.6930256 5406.0703 5332.8137 5450.9887 5434.4086 3.6930256 0 1389 3.6930256 3.6930256 5406.0703 5332.8137 5450.9887 5434.4086 3.6930256 0 Loop time of 0.00271988 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69302560084 3.69302560084 3.69302560084 Force two-norm initial, final = 49.7596 49.7596 Force max component initial, final = 28.9661 28.9661 Final line search alpha, max atom move = 2.57217e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 68.52 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.45 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004079 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389 3.6671106 3.6671106 5431.2565 5391.6198 5443.7561 5458.3936 3.6671106 0 1390 3.6671106 3.6671106 5431.2565 5391.6198 5443.7561 5458.3936 3.6671106 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66711059413 3.66711059413 3.66711059413 Force two-norm initial, final = 49.9898 49.9898 Force max component initial, final = 29.0054 29.0054 Final line search alpha, max atom move = 2.56868e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 68.16 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.82 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.000417 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390 3.6536189 3.6536189 5411.2299 5373.4647 5434.5573 5425.6676 3.6536189 0 1391 3.6536189 3.6536189 5411.2299 5373.4647 5434.5573 5425.6676 3.6536189 0 Loop time of 0.004251 on 1 procs for 1 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 = 3.65361885518 3.65361885518 3.65361885518 Force two-norm initial, final = 49.8054 49.8054 Force max component initial, final = 28.8788 28.8788 Final line search alpha, max atom move = 2.57995e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029554 | 0.0029554 | 0.0029554 | 0.0 | 69.52 Neigh | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 8.12 Comm | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.33 Other | | 0.000705 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391 3.6354759 3.6354759 5401.1085 5375.3315 5425.2044 5402.7895 3.6354759 0 1392 3.6354759 3.6354759 5401.1085 5375.3315 5425.2044 5402.7895 3.6354759 0 Loop time of 0.00503492 on 1 procs for 1 steps with 116 atoms 158.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63547593979 3.63547593979 3.63547593979 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 28.8291 28.8291 Final line search alpha, max atom move = 2.5844e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0035496 | 0.0035496 | 0.0035496 | 0.0 | 70.50 Neigh | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 9.06 Comm | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 5.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.28 Other | | 0.0007627 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392 3.6177439 3.6177439 5400.5526 5389.1384 5414.8097 5397.7098 3.6177439 0 1393 3.6177439 3.6177439 5400.5526 5389.1384 5414.8097 5397.7098 3.6177439 0 Loop time of 0.00438809 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 = 3.61774385683 3.61774385683 3.61774385683 Force two-norm initial, final = 49.7066 49.7066 Force max component initial, final = 28.7738 28.7738 Final line search alpha, max atom move = 2.58936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029411 | 0.0029411 | 0.0029411 | 0.0 | 67.03 Neigh | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 10.00 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.33 Other | | 0.0007384 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393 3.6118567 3.6118567 5413.8406 5415.4289 5403.9836 5422.1094 3.6118567 0 1394 3.6118567 3.6118567 5413.8406 5415.4289 5403.9836 5422.1094 3.6118567 0 Loop time of 0.00455284 on 1 procs for 1 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 = 3.61185673848 3.61185673848 3.61185673848 Force two-norm initial, final = 49.8289 49.8289 Force max component initial, final = 28.8126 28.8126 Final line search alpha, max atom move = 2.58587e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003052 | 0.003052 | 0.003052 | 0.0 | 67.03 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 9.97 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.000778 | | | 17.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394 3.6231213 3.6231213 5423.2617 5433.688 5392.951 5443.1461 3.6231213 0 1395 3.6231213 3.6231213 5423.2617 5433.688 5392.951 5443.1461 3.6231213 0 Loop time of 0.00269103 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62312133331 3.62312133331 3.62312133331 Force two-norm initial, final = 49.9159 49.9159 Force max component initial, final = 28.9244 28.9244 Final line search alpha, max atom move = 2.57588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018253 | 0.0018253 | 0.0018253 | 0.0 | 67.83 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.18 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004308 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395 3.6419195 3.6419195 5414.4205 5432.0848 5381.4735 5429.7032 3.6419195 0 1396 3.6419195 3.6419195 5414.4205 5432.0848 5381.4735 5429.7032 3.6419195 0 Loop time of 0.00314403 on 1 procs for 1 steps with 116 atoms 127.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64191949961 3.64191949961 3.64191949961 Force two-norm initial, final = 49.8346 49.8346 Force max component initial, final = 28.8656 28.8656 Final line search alpha, max atom move = 2.58113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 65.90 Neigh | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 12.75 Comm | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.29 Other | | 0.0004797 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396 3.6594291 3.6594291 5395.7226 5418.9965 5371.1121 5397.0592 3.6594291 0 1397 3.6594291 3.6594291 5395.7226 5418.9965 5371.1121 5397.0592 3.6594291 0 Loop time of 0.00355792 on 1 procs for 1 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 = 3.6594290902 3.6594290902 3.6594290902 Force two-norm initial, final = 49.6624 49.6624 Force max component initial, final = 28.7961 28.7961 Final line search alpha, max atom move = 2.58736e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 70.02 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 7.95 Comm | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.39 Other | | 0.0005755 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397 3.677032 3.677032 5384.9846 5408.4943 5363.9581 5382.5013 3.677032 0 1398 3.677032 3.677032 5384.9846 5408.4943 5363.9581 5382.5013 3.677032 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67703201697 3.67703201697 3.67703201697 Force two-norm initial, final = 49.5635 49.5635 Force max component initial, final = 28.7403 28.7403 Final line search alpha, max atom move = 2.59238e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 68.41 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.17 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004196 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398 3.699263 3.699263 5389.835 5403.7228 5368.9651 5396.817 3.699263 0 1399 3.699263 3.699263 5389.835 5403.7228 5368.9651 5396.817 3.699263 0 Loop time of 0.0027349 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69926304284 3.69926304284 3.69926304284 Force two-norm initial, final = 49.6081 49.6081 Force max component initial, final = 28.7149 28.7149 Final line search alpha, max atom move = 2.59467e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 68.55 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.20 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004134 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399 3.7292134 3.7292134 5406.6856 5402.3471 5382.71 5434.9997 3.7292134 0 1400 3.7292134 3.7292134 5406.6856 5402.3471 5382.71 5434.9997 3.7292134 0 Loop time of 0.00270605 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72921339691 3.72921339691 3.72921339691 Force two-norm initial, final = 49.7634 49.7634 Force max component initial, final = 28.8811 28.8811 Final line search alpha, max atom move = 2.57974e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 67.94 Neigh | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 10.06 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004332 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400 3.7583597 3.7583597 5410.297 5396.063 5376.1444 5458.6836 3.7583597 0 1401 3.7583597 3.7583597 5410.297 5396.063 5376.1444 5458.6836 3.7583597 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75835968314 3.75835968314 3.75835968314 Force two-norm initial, final = 49.7973 49.7973 Force max component initial, final = 29.007 29.007 Final line search alpha, max atom move = 2.56855e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 67.85 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 10.94 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004127 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 37.4483 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 : 1401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 1402 3.7803751 3.7803751 5404.3896 5387.3982 5354.6537 5471.1168 3.7803751 0 Loop time of 0.00276208 on 1 procs for 1 steps with 116 atoms 144.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7439 49.7439 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018377 | 0.0018377 | 0.0018377 | 0.0 | 66.53 Neigh | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 10.78 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004575 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 1403 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.349 49.349 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 68.05 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.26 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004179 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403 3.8169437 3.8169437 5345.0618 5373.7014 5248.2485 5413.2354 3.8169437 0 1404 3.8169437 3.8169437 5345.0618 5373.7014 5248.2485 5413.2354 3.8169437 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81694374251 3.81694374251 3.81694374251 Force two-norm initial, final = 49.2 49.2 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 68.39 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.30 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004115 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404 3.8252187 3.8252187 5341.6254 5365.9994 5225.9489 5432.9277 3.8252187 0 1405 3.8252187 3.8252187 5341.6254 5365.9994 5225.9489 5432.9277 3.8252187 0 Loop time of 0.00261521 on 1 procs for 1 steps with 116 atoms 153.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82521868776 3.82521868776 3.82521868776 Force two-norm initial, final = 49.1706 49.1706 Force max component initial, final = 28.8701 28.8701 Final line search alpha, max atom move = 5.16145e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 68.32 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.59 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.56 Other | | 0.0003934 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405 3.835564 3.835564 5336.2885 5347.2424 5205.3734 5456.2496 3.835564 0 1406 3.835564 3.835564 5336.2885 5347.2424 5205.3734 5456.2496 3.835564 0 Loop time of 0.00265193 on 1 procs for 1 steps with 116 atoms 150.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83556398436 3.83556398436 3.83556398436 Force two-norm initial, final = 49.1241 49.1241 Force max component initial, final = 28.994 28.994 Final line search alpha, max atom move = 5.13939e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 68.12 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.37 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0004132 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406 3.8498419 3.8498419 5313.0594 5302.1598 5177.882 5459.1366 3.8498419 0 1407 3.8498419 3.8498419 5313.0594 5302.1598 5177.882 5459.1366 3.8498419 0 Loop time of 0.00397992 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 = 3.8498418797 3.8498418797 3.8498418797 Force two-norm initial, final = 48.9127 48.9127 Force max component initial, final = 29.0094 29.0094 Final line search alpha, max atom move = 5.13667e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002713 | 0.002713 | 0.002713 | 0.0 | 68.17 Neigh | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 9.45 Comm | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.41 Other | | 0.0006671 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407 3.8587906 3.8587906 5307.1728 5268.6826 5167.6362 5485.1996 3.8587906 0 1408 3.8587906 3.8587906 5307.1728 5268.6826 5167.6362 5485.1996 3.8587906 0 Loop time of 0.00433207 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 = 3.85879057527 3.85879057527 3.85879057527 Force two-norm initial, final = 48.8623 48.8623 Force max component initial, final = 29.1479 29.1479 Final line search alpha, max atom move = 5.11226e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028851 | 0.0028851 | 0.0028851 | 0.0 | 66.60 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 10.58 Comm | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.42 Other | | 0.0007229 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408 3.8525568 3.8525568 5340.2503 5277.3484 5190.1677 5553.2348 3.8525568 0 1409 3.8525568 3.8525568 5340.2503 5277.3484 5190.1677 5553.2348 3.8525568 0 Loop time of 0.00419211 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 = 3.85255684565 3.85255684565 3.85255684565 Force two-norm initial, final = 49.1723 49.1723 Force max component initial, final = 29.5094 29.5094 Final line search alpha, max atom move = 5.04963e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027704 | 0.0027704 | 0.0027704 | 0.0 | 66.09 Neigh | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 11.05 Comm | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.40 Other | | 0.0007143 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409 3.8443919 3.8443919 5368.594 5289.5669 5212.7325 5603.4825 3.8443919 0 1410 3.8443919 3.8443919 5368.594 5289.5669 5212.7325 5603.4825 3.8443919 0 Loop time of 0.00280309 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84439191869 3.84439191869 3.84439191869 Force two-norm initial, final = 49.4372 49.4372 Force max component initial, final = 29.7764 29.7764 Final line search alpha, max atom move = 5.00435e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 66.92 Neigh | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 11.13 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004463 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410 3.8470732 3.8470732 5307.0837 5191.7979 5189.4439 5540.0094 3.8470732 0 1411 3.8470732 3.8470732 5307.0837 5191.7979 5189.4439 5540.0094 3.8470732 0 Loop time of 0.00373292 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 = 3.84707324943 3.84707324943 3.84707324943 Force two-norm initial, final = 48.8699 48.8699 Force max component initial, final = 29.4391 29.4391 Final line search alpha, max atom move = 5.06169e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026176 | 0.0026176 | 0.0026176 | 0.0 | 70.12 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 7.63 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.30 Other | | 0.0006235 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411 3.8447467 3.8447467 5356.244 5266.0069 5209.6042 5593.1208 3.8447467 0 1412 3.8447467 3.8447467 5356.244 5266.0069 5209.6042 5593.1208 3.8447467 0 Loop time of 0.00264096 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84474666216 3.84474666216 3.84474666216 Force two-norm initial, final = 49.3236 49.3236 Force max component initial, final = 29.7214 29.7214 Final line search alpha, max atom move = 5.01362e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001812 | 0.001812 | 0.001812 | 0.0 | 68.61 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 10.30 Comm | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004025 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412 3.8476993 3.8476993 5362.6818 5297.6752 5203.8079 5586.5622 3.8476993 0 1413 3.8476993 3.8476993 5362.6818 5297.6752 5203.8079 5586.5622 3.8476993 0 Loop time of 0.00419307 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 = 3.84769934521 3.84769934521 3.84769934521 Force two-norm initial, final = 49.381 49.381 Force max component initial, final = 29.6865 29.6865 Final line search alpha, max atom move = 5.01951e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028977 | 0.0028977 | 0.0028977 | 0.0 | 69.11 Neigh | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 7.99 Comm | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.26 Other | | 0.0007257 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413 3.8588052 3.8588052 5314.095 5266.6248 5171.6941 5503.9663 3.8588052 0 1414 3.8588052 3.8588052 5314.095 5266.6248 5171.6941 5503.9663 3.8588052 0 Loop time of 0.00401711 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 = 3.85880524342 3.85880524342 3.85880524342 Force two-norm initial, final = 48.9278 48.9278 Force max component initial, final = 29.2476 29.2476 Final line search alpha, max atom move = 5.09483e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026784 | 0.0026784 | 0.0026784 | 0.0 | 66.67 Neigh | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 10.83 Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.46 Other | | 0.0006547 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414 3.85397 3.85397 5305.6498 5285.7079 5170.2446 5460.9968 3.85397 0 1415 3.85397 3.85397 5305.6498 5285.7079 5170.2446 5460.9968 3.85397 0 Loop time of 0.00264502 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85396995761 3.85396995761 3.85396995761 Force two-norm initial, final = 48.8454 48.8454 Force max component initial, final = 29.0193 29.0193 Final line search alpha, max atom move = 5.13492e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 68.05 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.96 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.49 Other | | 0.0003963 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415 3.8402634 3.8402634 5331.1535 5335.7987 5197.2739 5460.3879 3.8402634 0 1416 3.8402634 3.8402634 5331.1535 5335.7987 5197.2739 5460.3879 3.8402634 0 Loop time of 0.00267005 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84026339544 3.84026339544 3.84026339544 Force two-norm initial, final = 49.0778 49.0778 Force max component initial, final = 29.016 29.016 Final line search alpha, max atom move = 5.13549e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 66.07 Neigh | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 12.58 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004056 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416 3.8279081 3.8279081 5340.5588 5361.3653 5219.2671 5441.0439 3.8279081 0 1417 3.8279081 3.8279081 5340.5588 5361.3653 5219.2671 5441.0439 3.8279081 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82790814021 3.82790814021 3.82790814021 Force two-norm initial, final = 49.1616 49.1616 Force max component initial, final = 28.9132 28.9132 Final line search alpha, max atom move = 5.15375e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 69.02 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.55 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0003927 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417 3.8202046 3.8202046 5342.7375 5371.224 5239.6585 5417.3299 3.8202046 0 1418 3.8202046 3.8202046 5342.7375 5371.224 5239.6585 5417.3299 3.8202046 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8202046382 3.8202046382 3.8202046382 Force two-norm initial, final = 49.1793 49.1793 Force max component initial, final = 28.7872 28.7872 Final line search alpha, max atom move = 2.58816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 69.14 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 9.95 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.0004091 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418 3.8068653 3.8068653 5355.1155 5379.884 5270.5898 5414.8728 3.8068653 0 1419 3.8068653 3.8068653 5355.1155 5379.884 5270.5898 5414.8728 3.8068653 0 Loop time of 0.00285316 on 1 procs for 1 steps with 116 atoms 140.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80686530596 3.80686530596 3.80686530596 Force two-norm initial, final = 49.2916 49.2916 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019405 | 0.0019405 | 0.0019405 | 0.0 | 68.01 Neigh | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 11.52 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.49 Other | | 0.000417 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419 3.7797664 3.7797664 5374.5767 5388.0546 5315.3338 5420.3418 3.7797664 0 1420 3.7797664 3.7797664 5374.5767 5388.0546 5315.3338 5420.3418 3.7797664 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77976637967 3.77976637967 3.77976637967 Force two-norm initial, final = 49.4691 49.4691 Force max component initial, final = 28.8032 28.8032 Final line search alpha, max atom move = 2.58672e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 68.12 Neigh | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 10.96 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.000407 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420 3.7447938 3.7447938 5389.7396 5395.8154 5354.2866 5419.1167 3.7447938 0 1421 3.7447938 3.7447938 5389.7396 5395.8154 5354.2866 5419.1167 3.7447938 0 Loop time of 0.00276303 on 1 procs for 1 steps with 116 atoms 144.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7447937982 3.7447937982 3.7447937982 Force two-norm initial, final = 49.6076 49.6076 Force max component initial, final = 28.7967 28.7967 Final line search alpha, max atom move = 2.5873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001894 | 0.001894 | 0.001894 | 0.0 | 68.55 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.75 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004175 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421 3.7091616 3.7091616 5395.8969 5402.4839 5378.0129 5407.194 3.7091616 0 1422 3.7091616 3.7091616 5395.8969 5402.4839 5378.0129 5407.194 3.7091616 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70916164521 3.70916164521 3.70916164521 Force two-norm initial, final = 49.6638 49.6638 Force max component initial, final = 28.7334 28.7334 Final line search alpha, max atom move = 2.59301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 68.28 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.30 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004292 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422 3.6810136 3.6810136 5399.7114 5411.4235 5384.8013 5402.9095 3.6810136 0 1423 3.6810136 3.6810136 5399.7114 5411.4235 5384.8013 5402.9095 3.6810136 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68101357503 3.68101357503 3.68101357503 Force two-norm initial, final = 49.6989 49.6989 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 67.65 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.28 Comm | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 6.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004249 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423 3.6644595 3.6644595 5396.2895 5418.1518 5367.9275 5402.7893 3.6644595 0 1424 3.6644595 3.6644595 5396.2895 5418.1518 5367.9275 5402.7893 3.6644595 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6677 49.6677 Force max component initial, final = 28.7916 28.7916 Final line search alpha, max atom move = 2.58776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 68.34 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.36 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004208 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424 3.6547046 3.6547046 5422.6135 5434.4514 5385.0884 5448.3008 3.6547046 0 1425 3.6547046 3.6547046 5422.6135 5434.4514 5385.0884 5448.3008 3.6547046 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6547045775 3.6547045775 3.6547045775 Force two-norm initial, final = 49.9102 49.9102 Force max component initial, final = 28.9518 28.9518 Final line search alpha, max atom move = 2.57344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 67.60 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.47 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.34 Other | | 0.0004468 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425 3.6412985 3.6412985 5433.6679 5438.9385 5394.9124 5467.1527 3.6412985 0 1426 3.6412985 3.6412985 5433.6679 5438.9385 5394.9124 5467.1527 3.6412985 0 Loop time of 0.0028131 on 1 procs for 1 steps with 116 atoms 142.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64129850834 3.64129850834 3.64129850834 Force two-norm initial, final = 50.0121 50.0121 Force max component initial, final = 29.052 29.052 Final line search alpha, max atom move = 2.56457e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 69.90 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 9.84 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.38 Other | | 0.0004098 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426 3.6290756 3.6290756 5422.3276 5424.1484 5400.2443 5442.5903 3.6290756 0 1427 3.6290756 3.6290756 5422.3276 5424.1484 5400.2443 5442.5903 3.6290756 0 Loop time of 0.00380707 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 = 3.62907555025 3.62907555025 3.62907555025 Force two-norm initial, final = 49.9072 49.9072 Force max component initial, final = 28.9215 28.9215 Final line search alpha, max atom move = 2.57614e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002641 | 0.002641 | 0.002641 | 0.0 | 69.37 Neigh | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 8.72 Comm | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.28 Other | | 0.0006168 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4374 Ave neighs/atom = 37.7069 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 : 1427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427 3.6289442 3.6289442 5399.2075 5395.1389 5404.7473 5397.7365 3.6289442 0 1428 3.6289442 3.6289442 5399.2075 5395.1389 5404.7473 5397.7365 3.6289442 0 Loop time of 0.00331807 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 = 3.62894415692 3.62894415692 3.62894415692 Force two-norm initial, final = 49.6942 49.6942 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59418e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 65.74 Neigh | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 12.84 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.47 Other | | 0.0004992 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428 3.6408968 3.6408968 5388.5545 5376.1833 5409.6917 5379.7885 3.6408968 0 1429 3.6408968 3.6408968 5388.5545 5376.1833 5409.6917 5379.7885 3.6408968 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6408968473 3.6408968473 3.6408968473 Force two-norm initial, final = 49.5963 49.5963 Force max component initial, final = 28.7466 28.7466 Final line search alpha, max atom move = 2.59181e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 67.26 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.49 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004544 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429 3.6554619 3.6554619 5393.3931 5372.7004 5415.7891 5391.6899 3.6554619 0 1430 3.6554619 3.6554619 5393.3931 5372.7004 5415.7891 5391.6899 3.6554619 0 Loop time of 0.00278997 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65546192213 3.65546192213 3.65546192213 Force two-norm initial, final = 49.6409 49.6409 Force max component initial, final = 28.779 28.779 Final line search alpha, max atom move = 2.58889e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019279 | 0.0019279 | 0.0019279 | 0.0 | 69.10 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 10.30 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.46 Other | | 0.0004141 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430 3.6644595 3.6644595 5396.2895 5362.9926 5423.0867 5402.7893 3.6644595 0 1431 3.6644595 3.6644595 5396.2895 5362.9926 5423.0867 5402.7893 3.6644595 0 Loop time of 0.00317812 on 1 procs for 1 steps with 116 atoms 125.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6678 49.6678 Force max component initial, final = 28.8178 28.8178 Final line search alpha, max atom move = 2.58541e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002218 | 0.002218 | 0.002218 | 0.0 | 69.79 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 8.90 Comm | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.33 Other | | 0.0004895 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431 3.6826772 3.6826772 5409.4573 5373.3485 5430.5757 5424.4478 3.6826772 0 1432 3.6826772 3.6826772 5409.4573 5373.3485 5430.5757 5424.4478 3.6826772 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6826772495 3.6826772495 3.6826772495 Force two-norm initial, final = 49.789 49.789 Force max component initial, final = 28.8576 28.8576 Final line search alpha, max atom move = 2.58184e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 68.74 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.24 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004056 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432 3.7019111 3.7019111 5337.6596 5235.5552 5436.4277 5340.9959 3.7019111 0 1433 3.7019111 3.7019111 5337.6596 5235.5552 5436.4277 5340.9959 3.7019111 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70191105092 3.70191105092 3.70191105092 Force two-norm initial, final = 49.1335 49.1335 Force max component initial, final = 28.8887 28.8887 Final line search alpha, max atom move = 5.15813e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 66.37 Neigh | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 12.65 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.000407 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433 3.7129781 3.7129781 5334.1728 5222.1078 5441.4471 5338.9636 3.7129781 0 1434 3.7129781 3.7129781 5334.1728 5222.1078 5441.4471 5338.9636 3.7129781 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71297811397 3.71297811397 3.71297811397 Force two-norm initial, final = 49.1025 49.1025 Force max component initial, final = 28.9154 28.9154 Final line search alpha, max atom move = 5.15337e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 68.66 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.34 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0003932 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434 3.7223339 3.7223339 5392.1114 5314.707 5444.8296 5416.7976 3.7223339 0 1435 3.7223339 3.7223339 5392.1114 5314.707 5444.8296 5416.7976 3.7223339 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72233389231 3.72233389231 3.72233389231 Force two-norm initial, final = 49.6315 49.6315 Force max component initial, final = 28.9334 28.9334 Final line search alpha, max atom move = 2.57508e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001883 | 0.001883 | 0.001883 | 0.0 | 68.80 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.41 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004048 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435 3.7240059 3.7240059 5403.4313 5332.5364 5445.344 5432.4134 3.7240059 0 1436 3.7240059 3.7240059 5403.4313 5332.5364 5445.344 5432.4134 3.7240059 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72400593867 3.72400593867 3.72400593867 Force two-norm initial, final = 49.7352 49.7352 Force max component initial, final = 28.9361 28.9361 Final line search alpha, max atom move = 2.57484e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 68.17 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.18 Comm | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 6.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004082 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436 3.7165367 3.7165367 5354.1955 5254.1823 5442.8504 5365.5539 3.7165367 0 1437 3.7165367 3.7165367 5354.1955 5254.1823 5442.8504 5365.5539 3.7165367 0 Loop time of 0.00271511 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71653667829 3.71653667829 3.71653667829 Force two-norm initial, final = 49.285 49.285 Force max component initial, final = 28.9228 28.9228 Final line search alpha, max atom move = 2.57602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 68.38 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.54 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.58 Other | | 0.0004051 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437 3.7056628 3.7056628 5324.5306 5210.2031 5438.1603 5325.2285 3.7056628 0 1438 3.7056628 3.7056628 5324.5306 5210.2031 5438.1603 5325.2285 3.7056628 0 Loop time of 0.00426483 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 = 3.70566280668 3.70566280668 3.70566280668 Force two-norm initial, final = 49.0144 49.0144 Force max component initial, final = 28.8979 28.8979 Final line search alpha, max atom move = 5.15648e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002876 | 0.002876 | 0.002876 | 0.0 | 67.44 Neigh | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 10.51 Comm | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.39 Other | | 0.0006955 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438 3.6904644 3.6904644 5391.2679 5336.6966 5432.7197 5404.3873 3.6904644 0 1439 3.6904644 3.6904644 5391.2679 5336.6966 5432.7197 5404.3873 3.6904644 0 Loop time of 0.00420785 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 = 3.69046439988 3.69046439988 3.69046439988 Force two-norm initial, final = 49.6224 49.6224 Force max component initial, final = 28.869 28.869 Final line search alpha, max atom move = 2.58082e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027971 | 0.0027971 | 0.0027971 | 0.0 | 66.47 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 10.79 Comm | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.35 Other | | 0.0007141 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439 3.6681792 3.6681792 5412.9767 5388.6245 5425.7338 5424.5717 3.6681792 0 1440 3.6681792 3.6681792 5412.9767 5388.6245 5425.7338 5424.5717 3.6681792 0 Loop time of 0.00275421 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66817920985 3.66817920985 3.66817920985 Force two-norm initial, final = 49.8211 49.8211 Force max component initial, final = 28.8319 28.8319 Final line search alpha, max atom move = 2.58415e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 68.74 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.46 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004184 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440 3.6594291 3.6594291 5395.7226 5371.9502 5418.1584 5397.0592 3.6594291 0 1441 3.6594291 3.6594291 5395.7226 5371.9502 5418.1584 5397.0592 3.6594291 0 Loop time of 0.00437593 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 = 3.6594290902 3.6594290902 3.6594290902 Force two-norm initial, final = 49.6624 49.6624 Force max component initial, final = 28.7916 28.7916 Final line search alpha, max atom move = 2.58776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 69.72 Neigh | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 7.56 Comm | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.42 Other | | 0.0007429 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441 3.6459285 3.6459285 5388.7085 5373.6229 5411.4958 5381.0068 3.6459285 0 1442 3.6459285 3.6459285 5388.7085 5373.6229 5411.4958 5381.0068 3.6459285 0 Loop time of 0.0040071 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 = 3.6459284563 3.6459284563 3.6459284563 Force two-norm initial, final = 49.5977 49.5977 Force max component initial, final = 28.7562 28.7562 Final line search alpha, max atom move = 2.59095e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026619 | 0.0026619 | 0.0026619 | 0.0 | 66.43 Neigh | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 11.03 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.39 Other | | 0.000668 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442 3.632038 3.632038 5394.088 5387.2598 5406.4066 5388.5977 3.632038 0 1443 3.632038 3.632038 5394.088 5387.2598 5406.4066 5388.5977 3.632038 0 Loop time of 0.00273919 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63203804006 3.63203804006 3.63203804006 Force two-norm initial, final = 49.6471 49.6471 Force max component initial, final = 28.7292 28.7292 Final line search alpha, max atom move = 2.59338e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 67.76 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.25 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004365 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443 3.6272165 3.6272165 5413.962 5414.3387 5401.6599 5425.8873 3.6272165 0 1444 3.6272165 3.6272165 5413.962 5414.3387 5401.6599 5425.8873 3.6272165 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62721650579 3.62721650579 3.62721650579 Force two-norm initial, final = 49.83 49.83 Force max component initial, final = 28.8327 28.8327 Final line search alpha, max atom move = 2.58407e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 67.65 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.58 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004294 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444 3.636597 3.636597 5432.3894 5436.3294 5397.1264 5463.7125 3.636597 0 1445 3.636597 3.636597 5432.3894 5436.3294 5397.1264 5463.7125 3.636597 0 Loop time of 0.00436115 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 = 3.63659704465 3.63659704465 3.63659704465 Force two-norm initial, final = 50.0002 50.0002 Force max component initial, final = 29.0337 29.0337 Final line search alpha, max atom move = 2.56618e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029466 | 0.0029466 | 0.0029466 | 0.0 | 67.57 Neigh | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 8.74 Comm | 0.000283 | 0.000283 | 0.000283 | 0.0 | 6.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.39 Other | | 0.0007334 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445 3.6506501 3.6506501 5428.7635 5437.8908 5388.9243 5459.4753 3.6506501 0 1446 3.6506501 3.6506501 5428.7635 5437.8908 5388.9243 5459.4753 3.6506501 0 Loop time of 0.00394607 on 1 procs for 1 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 = 3.65065005011 3.65065005011 3.65065005011 Force two-norm initial, final = 49.9669 49.9669 Force max component initial, final = 29.0112 29.0112 Final line search alpha, max atom move = 2.56818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026178 | 0.0026178 | 0.0026178 | 0.0 | 66.34 Neigh | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 11.10 Comm | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.40 Other | | 0.0006549 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446 3.6612879 3.6612879 5406.3434 5424.0697 5376.7322 5418.2283 3.6612879 0 1447 3.6612879 3.6612879 5406.3434 5424.0697 5376.7322 5418.2283 3.6612879 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6612878888 3.6612878888 3.6612878888 Force two-norm initial, final = 49.7602 49.7602 Force max component initial, final = 28.823 28.823 Final line search alpha, max atom move = 2.58494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 67.22 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 11.01 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004153 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447 3.6741385 3.6741385 5399.9204 5414.3127 5382.243 5403.2056 3.6741385 0 1448 3.6741385 3.6741385 5399.9204 5414.3127 5382.243 5403.2056 3.6741385 0 Loop time of 0.00271988 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67413846306 3.67413846306 3.67413846306 Force two-norm initial, final = 49.7008 49.7008 Force max component initial, final = 28.7712 28.7712 Final line search alpha, max atom move = 2.5896e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018353 | 0.0018353 | 0.0018353 | 0.0 | 67.48 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.15 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004489 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448 3.6985283 3.6985283 5396.7932 5404.9252 5382.2456 5403.2087 3.6985283 0 1449 3.6985283 3.6985283 5396.7932 5404.9252 5382.2456 5403.2087 3.6985283 0 Loop time of 0.00289202 on 1 procs for 1 steps with 116 atoms 138.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69852833654 3.69852833654 3.69852833654 Force two-norm initial, final = 49.672 49.672 Force max component initial, final = 28.7213 28.7213 Final line search alpha, max atom move = 2.5941e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 64.48 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 9.88 Comm | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 6.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.48 Other | | 0.0005426 | | | 18.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449 3.7326744 3.7326744 5392.9616 5398.2684 5364.1608 5416.4555 3.7326744 0 1450 3.7326744 3.7326744 5392.9616 5398.2684 5364.1608 5416.4555 3.7326744 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73267439498 3.73267439498 3.73267439498 Force two-norm initial, final = 49.637 49.637 Force max component initial, final = 28.7826 28.7826 Final line search alpha, max atom move = 2.58857e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 69.16 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.08 Comm | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004141 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450 3.768509 3.768509 5380.1345 5390.435 5329.4648 5420.5036 3.768509 0 1451 3.768509 3.768509 5380.1345 5390.435 5329.4648 5420.5036 3.768509 0 Loop time of 0.00303888 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7685089971 3.7685089971 3.7685089971 Force two-norm initial, final = 49.5198 49.5198 Force max component initial, final = 28.8041 28.8041 Final line search alpha, max atom move = 2.58664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 69.57 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 9.34 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.20 Other | | 0.0004725 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 1452 3.7993679 3.7993679 5361.4182 5382.9609 5284.4234 5416.8704 3.7993679 0 Loop time of 0.00423121 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 = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.349 49.349 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028348 | 0.0028348 | 0.0028348 | 0.0 | 67.00 Neigh | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 9.78 Comm | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.44 Other | | 0.0007246 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 1453 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 Loop time of 0.00418091 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 = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0416 49.0416 Force max component initial, final = 28.581 28.581 Final line search alpha, max atom move = 2.60683e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027843 | 0.0027843 | 0.0027843 | 0.0 | 66.59 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 9.95 Comm | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.47 Other | | 0.0007241 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453 3.832776 3.832776 5326.9866 5372.2363 5223.8478 5384.8758 3.832776 0 1454 3.832776 3.832776 5326.9866 5372.2363 5223.8478 5384.8758 3.832776 0 Loop time of 0.0042212 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 = 3.83277603558 3.83277603558 3.83277603558 Force two-norm initial, final = 49.034 49.034 Force max component initial, final = 28.6148 28.6148 Final line search alpha, max atom move = 2.60375e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028174 | 0.0028174 | 0.0028174 | 0.0 | 66.74 Neigh | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 10.60 Comm | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.37 Other | | 0.0007 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454 3.838326 3.838326 5327.9486 5358.9679 5218.7542 5406.1236 3.838326 0 1455 3.838326 3.838326 5327.9486 5358.9679 5218.7542 5406.1236 3.838326 0 Loop time of 0.00278616 on 1 procs for 1 steps with 116 atoms 143.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83832604984 3.83832604984 3.83832604984 Force two-norm initial, final = 49.0437 49.0437 Force max component initial, final = 28.7277 28.7277 Final line search alpha, max atom move = 5.18704e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001817 | 0.001817 | 0.001817 | 0.0 | 65.21 Neigh | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 11.91 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004716 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 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 : 1455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455 3.8408685 3.8408685 5321.3754 5329.4706 5209.328 5425.3276 3.8408685 0 1456 3.8408685 3.8408685 5321.3754 5329.4706 5209.328 5425.3276 3.8408685 0 Loop time of 0.00379395 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 = 3.84086849338 3.84086849338 3.84086849338 Force two-norm initial, final = 48.9845 48.9845 Force max component initial, final = 28.8297 28.8297 Final line search alpha, max atom move = 5.16868e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026593 | 0.0026593 | 0.0026593 | 0.0 | 70.09 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 7.47 Comm | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.41 Other | | 0.0006192 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4338 Ave neighs/atom = 37.3966 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 : 1456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456 3.847773 3.847773 5308.4591 5285.8707 5197.8042 5441.7023 3.847773 0 1457 3.847773 3.847773 5308.4591 5285.8707 5197.8042 5441.7023 3.847773 0 Loop time of 0.00285077 on 1 procs for 1 steps with 116 atoms 140.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84777303542 3.84777303542 3.84777303542 Force two-norm initial, final = 48.8677 48.8677 Force max component initial, final = 28.9167 28.9167 Final line search alpha, max atom move = 5.15313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 64.39 Neigh | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 14.03 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.34 Other | | 0.0004346 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457 3.8510601 3.8510601 5340.406 5285.4595 5219.8182 5515.9402 3.8510601 0 1458 3.8510601 3.8510601 5340.406 5285.4595 5219.8182 5515.9402 3.8510601 0 Loop time of 0.00343895 on 1 procs for 1 steps with 116 atoms 116.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85106005385 3.85106005385 3.85106005385 Force two-norm initial, final = 49.1669 49.1669 Force max component initial, final = 29.3112 29.3112 Final line search alpha, max atom move = 5.08377e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002399 | 0.002399 | 0.002399 | 0.0 | 69.76 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 8.22 Comm | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.41 Other | | 0.0005338 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458 3.840939 3.840939 5411.0259 5336.0453 5268.8963 5628.136 3.840939 0 1459 3.840939 3.840939 5411.0259 5336.0453 5268.8963 5628.136 3.840939 0 Loop time of 0.00442195 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 = 3.84093899364 3.84093899364 3.84093899364 Force two-norm initial, final = 49.824 49.824 Force max component initial, final = 29.9074 29.9074 Final line search alpha, max atom move = 4.98243e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029426 | 0.0029426 | 0.0029426 | 0.0 | 66.54 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 10.29 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.36 Other | | 0.0007622 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459 3.8432331 3.8432331 5399.0348 5294.1768 5275.8418 5627.0858 3.8432331 0 1460 3.8432331 3.8432331 5399.0348 5294.1768 5275.8418 5627.0858 3.8432331 0 Loop time of 0.00440812 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 = 3.84323308023 3.84323308023 3.84323308023 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 29.9018 29.9018 Final line search alpha, max atom move = 4.98336e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029135 | 0.0029135 | 0.0029135 | 0.0 | 66.09 Neigh | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 11.17 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.24 Other | | 0.0007484 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460 3.8568965 3.8568965 5304.7226 5150.2049 5243.54 5520.4228 3.8568965 0 1461 3.8568965 3.8568965 5304.7226 5150.2049 5243.54 5520.4228 3.8568965 0 Loop time of 0.00471401 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 = 3.8568965487 3.8568965487 3.8568965487 Force two-norm initial, final = 48.8461 48.8461 Force max component initial, final = 29.335 29.335 Final line search alpha, max atom move = 5.07964e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029356 | 0.0029356 | 0.0029356 | 0.0 | 62.27 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 9.56 Comm | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 5.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.32 Other | | 0.001073 | | | 22.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461 3.8476993 3.8476993 5362.6818 5238.1544 5263.3288 5586.5622 3.8476993 0 1462 3.8476993 3.8476993 5362.6818 5238.1544 5263.3288 5586.5622 3.8476993 0 Loop time of 0.00335407 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84769934521 3.84769934521 3.84769934521 Force two-norm initial, final = 49.3798 49.3798 Force max component initial, final = 29.6865 29.6865 Final line search alpha, max atom move = 5.01951e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 64.52 Neigh | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 13.60 Comm | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.37 Other | | 0.0005307 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462 3.83925 3.83925 5427.8643 5349.5488 5280.1433 5653.9008 3.83925 0 1463 3.83925 3.83925 5427.8643 5349.5488 5280.1433 5653.9008 3.83925 0 Loop time of 0.00266099 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8392500364 3.8392500364 3.8392500364 Force two-norm initial, final = 49.9808 49.9808 Force max component initial, final = 30.0443 30.0443 Final line search alpha, max atom move = 4.95972e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 68.58 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.64 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0003901 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463 3.8493342 3.8493342 5361.292 5297.4752 5234.5699 5551.831 3.8493342 0 1464 3.8493342 3.8493342 5361.292 5297.4752 5234.5699 5551.831 3.8493342 0 Loop time of 0.00260687 on 1 procs for 1 steps with 116 atoms 153.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84933416146 3.84933416146 3.84933416146 Force two-norm initial, final = 49.3615 49.3615 Force max component initial, final = 29.5019 29.5019 Final line search alpha, max atom move = 5.05091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 68.18 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.59 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0003953 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464 3.8498419 3.8498419 5313.0594 5279.1572 5200.8845 5459.1366 3.8498419 0 1465 3.8498419 3.8498419 5313.0594 5279.1572 5200.8845 5459.1366 3.8498419 0 Loop time of 0.00267005 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8498418797 3.8498418797 3.8498418797 Force two-norm initial, final = 48.9114 48.9114 Force max component initial, final = 29.0094 29.0094 Final line search alpha, max atom move = 5.13667e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001796 | 0.001796 | 0.001796 | 0.0 | 67.26 Neigh | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 12.14 Comm | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0003967 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465 3.8429056 3.8429056 5316.1924 5314.9331 5204.4169 5429.2272 3.8429056 0 1466 3.8429056 3.8429056 5316.1924 5314.9331 5204.4169 5429.2272 3.8429056 0 Loop time of 0.0026741 on 1 procs for 1 steps with 116 atoms 149.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84290557547 3.84290557547 3.84290557547 Force two-norm initial, final = 48.9374 48.9374 Force max component initial, final = 28.8504 28.8504 Final line search alpha, max atom move = 5.16497e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 67.88 Neigh | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 11.25 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.000397 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466 3.8388298 3.8388298 5326.8654 5351.1411 5216.2905 5413.1647 3.8388298 0 1467 3.8388298 3.8388298 5326.8654 5351.1411 5216.2905 5413.1647 3.8388298 0 Loop time of 0.00311303 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8388298238 3.8388298238 3.8388298238 Force two-norm initial, final = 49.0341 49.0341 Force max component initial, final = 28.7651 28.7651 Final line search alpha, max atom move = 5.18029e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002146 | 0.002146 | 0.002146 | 0.0 | 68.94 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 9.48 Comm | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.35 Other | | 0.0004926 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467 3.8358129 3.8358129 5327.6906 5369.2386 5222.3393 5391.4939 3.8358129 0 1468 3.8358129 3.8358129 5327.6906 5369.2386 5222.3393 5391.4939 3.8358129 0 Loop time of 0.00439382 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 = 3.8358128668 3.8358128668 3.8358128668 Force two-norm initial, final = 49.0408 49.0408 Force max component initial, final = 28.6499 28.6499 Final line search alpha, max atom move = 2.60056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029778 | 0.0029778 | 0.0029778 | 0.0 | 67.77 Neigh | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 9.35 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.35 Other | | 0.0007396 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468 3.8208337 3.8208337 5327.5503 5377.0821 5229.7852 5375.7838 3.8208337 0 1469 3.8208337 3.8208337 5327.5503 5377.0821 5229.7852 5375.7838 3.8208337 0 Loop time of 0.00452304 on 1 procs for 1 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 = 3.82083374875 3.82083374875 3.82083374875 Force two-norm initial, final = 49.0387 49.0387 Force max component initial, final = 28.5733 28.5733 Final line search alpha, max atom move = 2.60753e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003042 | 0.003042 | 0.003042 | 0.0 | 67.26 Neigh | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 9.68 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007794 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469 3.7890154 3.7890154 5330.6793 5380.7794 5248.9469 5362.3117 3.7890154 0 1470 3.7890154 3.7890154 5330.6793 5380.7794 5248.9469 5362.3117 3.7890154 0 Loop time of 0.00459313 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 = 3.78901535645 3.78901535645 3.78901535645 Force two-norm initial, final = 49.0664 49.0664 Force max component initial, final = 28.593 28.593 Final line search alpha, max atom move = 2.60574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030167 | 0.0030167 | 0.0030167 | 0.0 | 65.68 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 10.32 Comm | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.30 Other | | 0.000798 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470 3.7498728 3.7498728 5343.0587 5384.7667 5285.7768 5358.6325 3.7498728 0 1471 3.7498728 3.7498728 5343.0587 5384.7667 5285.7768 5358.6325 3.7498728 0 Loop time of 0.00390911 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 = 3.74987276704 3.74987276704 3.74987276704 Force two-norm initial, final = 49.1789 49.1789 Force max component initial, final = 28.6142 28.6142 Final line search alpha, max atom move = 2.60381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026045 | 0.0026045 | 0.0026045 | 0.0 | 66.63 Neigh | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 11.84 Comm | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.24 Other | | 0.0006208 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471 3.7131568 3.7131568 5368.7183 5395.1098 5338.1081 5372.937 3.7131568 0 1472 3.7131568 3.7131568 5368.7183 5395.1098 5338.1081 5372.937 3.7131568 0 Loop time of 0.00407004 on 1 procs for 1 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 = 3.71315681904 3.71315681904 3.71315681904 Force two-norm initial, final = 49.414 49.414 Force max component initial, final = 28.6691 28.6691 Final line search alpha, max atom move = 2.59881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002703 | 0.002703 | 0.002703 | 0.0 | 66.41 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 11.62 Comm | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.33 Other | | 0.0006604 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472 3.6864489 3.6864489 5398.5214 5412.2554 5378.5457 5404.7632 3.6864489 0 1473 3.6864489 3.6864489 5398.5214 5412.2554 5378.5457 5404.7632 3.6864489 0 Loop time of 0.00342011 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.688 49.688 Force max component initial, final = 28.7603 28.7603 Final line search alpha, max atom move = 2.59058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 66.53 Neigh | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 11.52 Comm | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 6.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.36 Other | | 0.0005257 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 1473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473 3.6705522 3.6705522 5425.0177 5430.1497 5399.505 5445.3984 3.6705522 0 1474 3.6705522 3.6705522 5425.0177 5430.1497 5399.505 5445.3984 3.6705522 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67055219249 3.67055219249 3.67055219249 Force two-norm initial, final = 49.932 49.932 Force max component initial, final = 28.9364 28.9364 Final line search alpha, max atom move = 2.57481e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 68.53 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.20 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.52 Other | | 0.000427 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474 3.6619351 3.6619351 5434.3459 5439.7185 5390.0146 5473.3047 3.6619351 0 1475 3.6619351 3.6619351 5434.3459 5439.7185 5390.0146 5473.3047 3.6619351 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66193510538 3.66193510538 3.66193510538 Force two-norm initial, final = 50.0186 50.0186 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018635 | 0.0018635 | 0.0018635 | 0.0 | 68.44 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.58 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004089 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475 3.6531948 3.6531948 5440.5771 5441.0521 5397.4493 5483.2299 3.6531948 0 1476 3.6531948 3.6531948 5440.5771 5441.0521 5397.4493 5483.2299 3.6531948 0 Loop time of 0.00447798 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 = 3.65319483551 3.65319483551 3.65319483551 Force two-norm initial, final = 50.076 50.076 Force max component initial, final = 29.1374 29.1374 Final line search alpha, max atom move = 2.55705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030127 | 0.0030127 | 0.0030127 | 0.0 | 67.28 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 10.00 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007527 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476 3.6433806 3.6433806 5424.612 5423.4368 5400.5352 5449.864 3.6433806 0 1477 3.6433806 3.6433806 5424.612 5423.4368 5400.5352 5449.864 3.6433806 0 Loop time of 0.00455093 on 1 procs for 1 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 = 3.64338064922 3.64338064922 3.64338064922 Force two-norm initial, final = 49.9283 49.9283 Force max component initial, final = 28.9601 28.9601 Final line search alpha, max atom move = 2.5727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030389 | 0.0030389 | 0.0030389 | 0.0 | 66.77 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 9.84 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.40 Other | | 0.0007949 | | | 17.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477 3.6434355 3.6434355 5395.8424 5393.2442 5400.1237 5394.1592 3.6434355 0 1478 3.6434355 3.6434355 5395.8424 5393.2442 5400.1237 5394.1592 3.6434355 0 Loop time of 0.00452399 on 1 procs for 1 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 = 3.64343551996 3.64343551996 3.64343551996 Force two-norm initial, final = 49.6632 49.6632 Force max component initial, final = 28.6958 28.6958 Final line search alpha, max atom move = 2.5964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030563 | 0.0030563 | 0.0030563 | 0.0 | 67.56 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 9.95 Comm | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.0007513 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478 3.6532198 3.6532198 5381.3063 5374.8033 5400.5462 5368.5693 3.6532198 0 1479 3.6532198 3.6532198 5381.3063 5374.8033 5400.5462 5368.5693 3.6532198 0 Loop time of 0.00440121 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 = 3.65321975088 3.65321975088 3.65321975088 Force two-norm initial, final = 49.5296 49.5296 Force max component initial, final = 28.698 28.698 Final line search alpha, max atom move = 2.5962e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003073 | 0.003073 | 0.003073 | 0.0 | 69.82 Neigh | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 7.77 Comm | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.49 Other | | 0.0007219 | | | 16.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479 3.665329 3.665329 5384.4319 5371.9019 5404.1744 5377.2194 3.665329 0 1480 3.665329 3.665329 5384.4319 5371.9019 5404.1744 5377.2194 3.665329 0 Loop time of 0.00454402 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 = 3.6653289554 3.6653289554 3.6653289554 Force two-norm initial, final = 49.5583 49.5583 Force max component initial, final = 28.7173 28.7173 Final line search alpha, max atom move = 2.59446e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030768 | 0.0030768 | 0.0030768 | 0.0 | 67.71 Neigh | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 9.91 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.39 Other | | 0.0007513 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480 3.671968 3.671968 5386.6107 5364.5819 5409.3748 5385.8753 3.671968 0 1481 3.671968 3.671968 5386.6107 5364.5819 5409.3748 5385.8753 3.671968 0 Loop time of 0.00374293 on 1 procs for 1 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 = 3.67196800162 3.67196800162 3.67196800162 Force two-norm initial, final = 49.5785 49.5785 Force max component initial, final = 28.7449 28.7449 Final line search alpha, max atom move = 2.59196e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025029 | 0.0025029 | 0.0025029 | 0.0 | 66.87 Neigh | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 11.86 Comm | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.39 Other | | 0.0005782 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481 3.6864489 3.6864489 5398.5214 5375.6068 5415.1943 5404.7632 3.6864489 0 1482 3.6864489 3.6864489 5398.5214 5375.6068 5415.1943 5404.7632 3.6864489 0 Loop time of 0.00322413 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.6881 49.6881 Force max component initial, final = 28.7759 28.7759 Final line search alpha, max atom move = 2.58918e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022378 | 0.0022378 | 0.0022378 | 0.0 | 69.41 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 8.75 Comm | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.41 Other | | 0.0005028 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482 3.7055052 3.7055052 5327.2928 5241.0737 5419.2954 5321.5093 3.7055052 0 1483 3.7055052 3.7055052 5327.2928 5241.0737 5419.2954 5321.5093 3.7055052 0 Loop time of 0.00265598 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70550524452 3.70550524452 3.70550524452 Force two-norm initial, final = 49.0369 49.0369 Force max component initial, final = 28.7977 28.7977 Final line search alpha, max atom move = 5.17443e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 66.48 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.47 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0004485 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483 3.7178679 3.7178679 5318.1204 5219.6115 5423.1589 5311.5908 3.7178679 0 1484 3.7178679 3.7178679 5318.1204 5219.6115 5423.1589 5311.5908 3.7178679 0 Loop time of 0.0026381 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71786792833 3.71786792833 3.71786792833 Force two-norm initial, final = 48.9539 48.9539 Force max component initial, final = 28.8182 28.8182 Final line search alpha, max atom move = 5.17075e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 67.68 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.69 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.000402 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484 3.7278949 3.7278949 5375.0491 5311.273 5426.4251 5387.4492 3.7278949 0 1485 3.7278949 3.7278949 5375.0491 5311.273 5426.4251 5387.4492 3.7278949 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72789492288 3.72789492288 3.72789492288 Force two-norm initial, final = 49.4737 49.4737 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 67.56 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 10.26 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004418 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485 3.7296248 3.7296248 5386.671 5329.6877 5426.9652 5403.3601 3.7296248 0 1486 3.7296248 3.7296248 5386.671 5329.6877 5426.9652 5403.3601 3.7296248 0 Loop time of 0.00399303 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 = 3.72962484648 3.72962484648 3.72962484648 Force two-norm initial, final = 49.5802 49.5802 Force max component initial, final = 28.8384 28.8384 Final line search alpha, max atom move = 2.58356e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002769 | 0.002769 | 0.002769 | 0.0 | 69.35 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 7.14 Comm | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.30 Other | | 0.0006986 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486 3.7217355 3.7217355 5336.2851 5248.9546 5424.4356 5335.4649 3.7217355 0 1487 3.7217355 3.7217355 5336.2851 5248.9546 5424.4356 5335.4649 3.7217355 0 Loop time of 0.00436282 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 = 3.72173546435 3.72173546435 3.72173546435 Force two-norm initial, final = 49.1195 49.1195 Force max component initial, final = 28.825 28.825 Final line search alpha, max atom move = 5.16953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029023 | 0.0029023 | 0.0029023 | 0.0 | 66.52 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 10.27 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.33 Other | | 0.0007498 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487 3.7096808 3.7096808 5312.2639 5213.0369 5420.5524 5303.2024 3.7096808 0 1488 3.7096808 3.7096808 5312.2639 5213.0369 5420.5524 5303.2024 3.7096808 0 Loop time of 0.002599 on 1 procs for 1 steps with 116 atoms 153.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70968083293 3.70968083293 3.70968083293 Force two-norm initial, final = 48.9003 48.9003 Force max component initial, final = 28.8043 28.8043 Final line search alpha, max atom move = 5.17323e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 67.46 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 11.20 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.26 Other | | 0.0004008 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488 3.6937892 3.6937892 5381.5801 5341.978 5416.7637 5385.9984 3.6937892 0 1489 3.6937892 3.6937892 5381.5801 5341.978 5416.7637 5385.9984 3.6937892 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69378921794 3.69378921794 3.69378921794 Force two-norm initial, final = 49.5327 49.5327 Force max component initial, final = 28.7842 28.7842 Final line search alpha, max atom move = 2.58843e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 68.74 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.42 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004125 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489 3.6741385 3.6741385 5399.9204 5385.1077 5411.4481 5403.2056 3.6741385 0 1490 3.6741385 3.6741385 5399.9204 5385.1077 5411.4481 5403.2056 3.6741385 0 Loop time of 0.00403714 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 = 3.67413846306 3.67413846306 3.67413846306 Force two-norm initial, final = 49.7008 49.7008 Force max component initial, final = 28.756 28.756 Final line search alpha, max atom move = 2.59097e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028496 | 0.0028496 | 0.0028496 | 0.0 | 70.58 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 6.99 Comm | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.44 Other | | 0.0006723 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490 3.6685037 3.6685037 5386.0251 5371.1024 5405.8022 5381.1708 3.6685037 0 1491 3.6685037 3.6685037 5386.0251 5371.1024 5405.8022 5381.1708 3.6685037 0 Loop time of 0.00450706 on 1 procs for 1 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 = 3.66850374412 3.66850374412 3.66850374412 Force two-norm initial, final = 49.573 49.573 Force max component initial, final = 28.726 28.726 Final line search alpha, max atom move = 2.59367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 66.68 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 9.68 Comm | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.39 Other | | 0.0007994 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491 3.6574322 3.6574322 5381.1282 5372.7276 5401.4805 5369.1764 3.6574322 0 1492 3.6574322 3.6574322 5381.1282 5372.7276 5401.4805 5369.1764 3.6574322 0 Loop time of 0.0042429 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 = 3.65743222882 3.65743222882 3.65743222882 Force two-norm initial, final = 49.5279 49.5279 Force max component initial, final = 28.703 28.703 Final line search alpha, max atom move = 2.59575e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028217 | 0.0028217 | 0.0028217 | 0.0 | 66.50 Neigh | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 11.02 Comm | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.44 Other | | 0.0007029 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492 3.6459285 3.6459285 5388.7085 5385.3001 5399.8186 5381.0068 3.6459285 0 1493 3.6459285 3.6459285 5388.7085 5385.3001 5399.8186 5381.0068 3.6459285 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6459284563 3.6459284563 3.6459284563 Force two-norm initial, final = 49.5976 49.5976 Force max component initial, final = 28.6942 28.6942 Final line search alpha, max atom move = 2.59655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 68.10 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.35 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004249 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493 3.6419195 3.6419195 5414.4205 5412.831 5400.7273 5429.7032 3.6419195 0 1494 3.6419195 3.6419195 5414.4205 5412.831 5400.7273 5429.7032 3.6419195 0 Loop time of 0.00270319 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64191949961 3.64191949961 3.64191949961 Force two-norm initial, final = 49.8343 49.8343 Force max component initial, final = 28.853 28.853 Final line search alpha, max atom move = 2.58226e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 68.23 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.29 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004158 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494 3.6495221 3.6495221 5437.7653 5437.4771 5398.9308 5476.8881 3.6495221 0 1495 3.6495221 3.6495221 5437.7653 5437.4771 5398.9308 5476.8881 3.6495221 0 Loop time of 0.00373912 on 1 procs for 1 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 = 3.64952206889 3.64952206889 3.64952206889 Force two-norm initial, final = 50.0499 50.0499 Force max component initial, final = 29.1037 29.1037 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026112 | 0.0026112 | 0.0026112 | 0.0 | 69.83 Neigh | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 7.90 Comm | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.32 Other | | 0.0006216 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495 3.6596572 3.6596572 5438.8204 5442.0472 5392.9853 5481.4287 3.6596572 0 1496 3.6596572 3.6596572 5438.8204 5442.0472 5392.9853 5481.4287 3.6596572 0 Loop time of 0.00447893 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 = 3.6596571911 3.6596571911 3.6596571911 Force two-norm initial, final = 50.0599 50.0599 Force max component initial, final = 29.1278 29.1278 Final line search alpha, max atom move = 2.55789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029683 | 0.0029683 | 0.0029683 | 0.0 | 66.27 Neigh | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 10.72 Comm | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.36 Other | | 0.0007617 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496 3.6671106 3.6671106 5431.2565 5434.9615 5400.4144 5458.3936 3.6671106 0 1497 3.6671106 3.6671106 5431.2565 5434.9615 5400.4144 5458.3936 3.6671106 0 Loop time of 0.00444818 on 1 procs for 1 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 = 3.66711059413 3.66711059413 3.66711059413 Force two-norm initial, final = 49.9896 49.9896 Force max component initial, final = 29.0054 29.0054 Final line search alpha, max atom move = 2.56868e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002949 | 0.002949 | 0.002949 | 0.0 | 66.30 Neigh | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 9.89 Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.44 Other | | 0.0007799 | | | 17.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497 3.680096 3.680096 5408.1239 5418.4716 5388.0483 5417.8518 3.680096 0 1498 3.680096 3.680096 5408.1239 5418.4716 5388.0483 5417.8518 3.680096 0 Loop time of 0.00442791 on 1 procs for 1 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 = 3.68009598038 3.68009598038 3.68009598038 Force two-norm initial, final = 49.7764 49.7764 Force max component initial, final = 28.7933 28.7933 Final line search alpha, max atom move = 2.58761e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029695 | 0.0029695 | 0.0029695 | 0.0 | 67.06 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 10.14 Comm | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007517 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498 3.7028945 3.7028945 5378.3371 5400.2215 5353.33 5381.4598 3.7028945 0 1499 3.7028945 3.7028945 5378.3371 5400.2215 5353.33 5381.4598 3.7028945 0 Loop time of 0.00448298 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 = 3.70289453983 3.70289453983 3.70289453983 Force two-norm initial, final = 49.5024 49.5024 Force max component initial, final = 28.6963 28.6963 Final line search alpha, max atom move = 2.59635e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030046 | 0.0030046 | 0.0030046 | 0.0 | 67.02 Neigh | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 9.95 Comm | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007567 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499 3.7370175 3.7370175 5351.0172 5387.4137 5303.5817 5362.0563 3.7370175 0 1500 3.7370175 3.7370175 5351.0172 5387.4137 5303.5817 5362.0563 3.7370175 0 Loop time of 0.00450015 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 = 3.73701747928 3.73701747928 3.73701747928 Force two-norm initial, final = 49.2517 49.2517 Force max component initial, final = 28.6283 28.6283 Final line search alpha, max atom move = 2.60253e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 66.65 Neigh | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 10.63 Comm | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.0007527 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500 3.7762302 3.7762302 5333.4597 5381.8454 5258.9368 5359.5968 3.7762302 0 1501 3.7762302 3.7762302 5333.4597 5381.8454 5258.9368 5359.5968 3.7762302 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77623015894 3.77623015894 3.77623015894 Force two-norm initial, final = 49.0915 49.0915 Force max component initial, final = 28.5987 28.5987 Final line search alpha, max atom move = 2.60522e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 68.49 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.48 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004108 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 1502 3.8117286 3.8117286 5327.8974 5378.5221 5234.5632 5370.607 3.8117286 0 Loop time of 0.00437808 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 = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0416 49.0416 Force max component initial, final = 28.581 28.581 Final line search alpha, max atom move = 2.60683e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030267 | 0.0030267 | 0.0030267 | 0.0 | 69.13 Neigh | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 7.67 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.45 Other | | 0.0007479 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 1503 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 Loop time of 0.00404406 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 = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0085 49.0085 Force max component initial, final = 28.5779 28.5779 Final line search alpha, max atom move = 2.60712e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027018 | 0.0027018 | 0.0027018 | 0.0 | 66.81 Neigh | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 10.98 Comm | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.36 Other | | 0.0006609 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503 3.8413982 3.8413982 5337.709 5372.9067 5247.2618 5392.9586 3.8413982 0 1504 3.8413982 3.8413982 5337.709 5372.9067 5247.2618 5392.9586 3.8413982 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84139815388 3.84139815388 3.84139815388 Force two-norm initial, final = 49.1317 49.1317 Force max component initial, final = 28.6577 28.6577 Final line search alpha, max atom move = 2.59985e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 68.88 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.24 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004075 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504 3.8459189 3.8459189 5339.0837 5350.4939 5255.2401 5411.517 3.8459189 0 1505 3.8459189 3.8459189 5339.0837 5350.4939 5255.2401 5411.517 3.8459189 0 Loop time of 0.0026958 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8459188654 3.8459188654 3.8459188654 Force two-norm initial, final = 49.1443 49.1443 Force max component initial, final = 28.7563 28.7563 Final line search alpha, max atom move = 2.59094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 68.05 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.38 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004196 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505 3.8418033 3.8418033 5325.0831 5308.5659 5247.1907 5419.4925 3.8418033 0 1506 3.8418033 3.8418033 5325.0831 5308.5659 5247.1907 5419.4925 3.8418033 0 Loop time of 0.00268912 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84180327119 3.84180327119 3.84180327119 Force two-norm initial, final = 49.0163 49.0163 Force max component initial, final = 28.7987 28.7987 Final line search alpha, max atom move = 5.17425e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 65.69 Neigh | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 13.65 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0003998 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506 3.8402634 3.8402634 5331.1535 5283.112 5249.9606 5460.3879 3.8402634 0 1507 3.8402634 3.8402634 5331.1535 5283.112 5249.9606 5460.3879 3.8402634 0 Loop time of 0.00266695 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84026339544 3.84026339544 3.84026339544 Force two-norm initial, final = 49.0752 49.0752 Force max component initial, final = 29.016 29.016 Final line search alpha, max atom move = 5.13549e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 68.62 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.61 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.46 Other | | 0.0003951 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507 3.8366356 3.8366356 5389.7175 5313.8619 5289.2782 5566.0123 3.8366356 0 1508 3.8366356 3.8366356 5389.7175 5313.8619 5289.2782 5566.0123 3.8366356 0 Loop time of 0.00281501 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83663559752 3.83663559752 3.83663559752 Force two-norm initial, final = 49.6204 49.6204 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03804e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 67.37 Neigh | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 10.15 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.49 Other | | 0.0004637 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508 3.8264365 3.8264365 5466.9455 5379.9018 5337.6689 5683.2659 3.8264365 0 1509 3.8264365 3.8264365 5466.9455 5379.9018 5337.6689 5683.2659 3.8264365 0 Loop time of 0.00455713 on 1 procs for 1 steps with 116 atoms 175.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82643653897 3.82643653897 3.82643653897 Force two-norm initial, final = 50.3382 50.3382 Force max component initial, final = 30.2004 30.2004 Final line search alpha, max atom move = 2.46705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030887 | 0.0030887 | 0.0030887 | 0.0 | 67.78 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 9.89 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.25 Other | | 0.0007489 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509 3.840939 3.840939 5411.0259 5282.6837 5322.258 5628.136 3.840939 0 1510 3.840939 3.840939 5411.0259 5282.6837 5322.258 5628.136 3.840939 0 Loop time of 0.00332785 on 1 procs for 1 steps with 116 atoms 120.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84093899364 3.84093899364 3.84093899364 Force two-norm initial, final = 49.8236 49.8236 Force max component initial, final = 29.9074 29.9074 Final line search alpha, max atom move = 4.98243e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 63.45 Neigh | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 13.76 Comm | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.36 Other | | 0.0005612 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510 3.86027 3.86027 5306.8281 5124.4029 5291.0942 5504.9871 3.86027 0 1511 3.86027 3.86027 5306.8281 5124.4029 5291.0942 5504.9871 3.86027 0 Loop time of 0.00363398 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 = 3.8602700433 3.8602700433 3.8602700433 Force two-norm initial, final = 48.865 48.865 Force max component initial, final = 29.253 29.253 Final line search alpha, max atom move = 5.09389e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 69.82 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 7.87 Comm | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.38 Other | | 0.0005817 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511 3.8499443 3.8499443 5361.5652 5208.3632 5306.2757 5570.0567 3.8499443 0 1512 3.8499443 3.8499443 5361.5652 5208.3632 5306.2757 5570.0567 3.8499443 0 Loop time of 0.00342894 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 = 3.84994434648 3.84994434648 3.84994434648 Force two-norm initial, final = 49.3679 49.3679 Force max component initial, final = 29.5988 29.5988 Final line search alpha, max atom move = 5.03438e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 64.26 Neigh | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 13.86 Comm | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.43 Other | | 0.0005462 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512 3.8285063 3.8285063 5469.2737 5375.3175 5341.2932 5691.2106 3.8285063 0 1513 3.8285063 3.8285063 5469.2737 5375.3175 5341.2932 5691.2106 3.8285063 0 Loop time of 0.00269914 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82850626634 3.82850626634 3.82850626634 Force two-norm initial, final = 50.3606 50.3606 Force max component initial, final = 30.2426 30.2426 Final line search alpha, max atom move = 4.92721e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 66.86 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.71 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004439 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513 3.8329102 3.8329102 5419.7279 5337.4664 5309.4651 5612.2522 3.8329102 0 1514 3.8329102 3.8329102 5419.7279 5337.4664 5309.4651 5612.2522 3.8329102 0 Loop time of 0.00266004 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83291017915 3.83291017915 3.83291017915 Force two-norm initial, final = 49.8992 49.8992 Force max component initial, final = 29.823 29.823 Final line search alpha, max atom move = 4.99653e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017831 | 0.0017831 | 0.0017831 | 0.0 | 67.03 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.71 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.0004327 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514 3.8398477 3.8398477 5344.5656 5286.2098 5258.8878 5488.5993 3.8398477 0 1515 3.8398477 3.8398477 5344.5656 5286.2098 5258.8878 5488.5993 3.8398477 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83984771927 3.83984771927 3.83984771927 Force two-norm initial, final = 49.2003 49.2003 Force max component initial, final = 29.1659 29.1659 Final line search alpha, max atom move = 5.1091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 67.54 Neigh | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 11.11 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004025 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515 3.8408685 3.8408685 5321.3754 5294.6749 5244.1236 5425.3276 3.8408685 0 1516 3.8408685 3.8408685 5321.3754 5294.6749 5244.1236 5425.3276 3.8408685 0 Loop time of 0.00410295 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 = 3.84086849338 3.84086849338 3.84086849338 Force two-norm initial, final = 48.9828 48.9828 Force max component initial, final = 28.8297 28.8297 Final line search alpha, max atom move = 5.16868e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002846 | 0.002846 | 0.002846 | 0.0 | 69.36 Neigh | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 8.58 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.42 Other | | 0.0006683 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516 3.8448255 3.8448255 5336.5839 5338.985 5254.7169 5416.0498 3.8448255 0 1517 3.8448255 3.8448255 5336.5839 5338.985 5254.7169 5416.0498 3.8448255 0 Loop time of 0.00439906 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 = 3.84482547267 3.84482547267 3.84482547267 Force two-norm initial, final = 49.1215 49.1215 Force max component initial, final = 28.7804 28.7804 Final line search alpha, max atom move = 5.17753e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029352 | 0.0029352 | 0.0029352 | 0.0 | 66.72 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 10.45 Comm | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.36 Other | | 0.0007329 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517 3.8447143 3.8447143 5338.9393 5367.1659 5250.6932 5398.9589 3.8447143 0 1518 3.8447143 3.8447143 5338.9393 5367.1659 5250.6932 5398.9589 3.8447143 0 Loop time of 0.00511408 on 1 procs for 1 steps with 116 atoms 156.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84471426688 3.84471426688 3.84471426688 Force two-norm initial, final = 49.1429 49.1429 Force max component initial, final = 28.6896 28.6896 Final line search alpha, max atom move = 2.59696e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0036147 | 0.0036147 | 0.0036147 | 0.0 | 70.68 Neigh | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 9.12 Comm | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 4.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.35 Other | | 0.0007708 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518 3.8275195 3.8275195 5329.3487 5377.3773 5238.5279 5372.1411 3.8275195 0 1519 3.8275195 3.8275195 5329.3487 5377.3773 5238.5279 5372.1411 3.8275195 0 Loop time of 0.00457597 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 = 3.82751953691 3.82751953691 3.82751953691 Force two-norm initial, final = 49.0547 49.0547 Force max component initial, final = 28.5749 28.5749 Final line search alpha, max atom move = 2.60738e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030155 | 0.0030155 | 0.0030155 | 0.0 | 65.90 Neigh | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 11.07 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.35 Other | | 0.0007877 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519 3.7927564 3.7927564 5315.7091 5377.8844 5231.4068 5337.8361 3.7927564 0 1520 3.7927564 3.7927564 5315.7091 5377.8844 5231.4068 5337.8361 3.7927564 0 Loop time of 0.00396013 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 = 3.79275639324 3.79275639324 3.79275639324 Force two-norm initial, final = 48.929 48.929 Force max component initial, final = 28.5776 28.5776 Final line search alpha, max atom move = 5.21428e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026193 | 0.0026193 | 0.0026193 | 0.0 | 66.14 Neigh | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 11.08 Comm | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.35 Other | | 0.0006676 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520 3.7514164 3.7514164 5309.0232 5376.7199 5238.9232 5311.4265 3.7514164 0 1521 3.7514164 3.7514164 5309.0232 5376.7199 5238.9232 5311.4265 3.7514164 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 151.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75141638295 3.75141638295 3.75141638295 Force two-norm initial, final = 48.8669 48.8669 Force max component initial, final = 28.5714 28.5714 Final line search alpha, max atom move = 5.21541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 68.45 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.67 Comm | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.42 Other | | 0.0003955 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521 3.7159013 3.7159013 5324.0163 5383.7752 5271.3195 5316.9543 3.7159013 0 1522 3.7159013 3.7159013 5324.0163 5383.7752 5271.3195 5316.9543 3.7159013 0 Loop time of 0.00275779 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.004 49.004 Force max component initial, final = 28.6089 28.6089 Final line search alpha, max atom move = 2.60429e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 68.75 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.58 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004098 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522 3.694836 3.694836 5372.99 5406.0373 5334.1002 5378.8327 3.694836 0 1523 3.694836 3.694836 5372.99 5406.0373 5334.1002 5378.8327 3.694836 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69483596422 3.69483596422 3.69483596422 Force two-norm initial, final = 49.4536 49.4536 Force max component initial, final = 28.7272 28.7272 Final line search alpha, max atom move = 2.59356e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 68.36 Neigh | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 10.37 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.51 Other | | 0.000423 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523 3.684437 3.684437 5425.6795 5432.3149 5388.4115 5456.3119 3.684437 0 1524 3.684437 3.684437 5425.6795 5432.3149 5388.4115 5456.3119 3.684437 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68443699048 3.68443699048 3.68443699048 Force two-norm initial, final = 49.9385 49.9385 Force max component initial, final = 28.9944 28.9944 Final line search alpha, max atom move = 2.56966e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 68.12 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.32 Comm | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 6.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.17 Other | | 0.0004108 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524 3.6754276 3.6754276 5457.0657 5449.6947 5413.0335 5508.469 3.6754276 0 1525 3.6754276 3.6754276 5457.0657 5449.6947 5413.0335 5508.469 3.6754276 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67542763341 3.67542763341 3.67542763341 Force two-norm initial, final = 50.2281 50.2281 Force max component initial, final = 29.2715 29.2715 Final line search alpha, max atom move = 2.54533e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 67.94 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.29 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004303 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525 3.6626551 3.6626551 5443.8591 5441.759 5398.1739 5491.6445 3.6626551 0 1526 3.6626551 3.6626551 5443.8591 5441.759 5398.1739 5491.6445 3.6626551 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66265507721 3.66265507721 3.66265507721 Force two-norm initial, final = 50.1064 50.1064 Force max component initial, final = 29.1821 29.1821 Final line search alpha, max atom move = 2.55313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 68.44 Neigh | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 10.33 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004148 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526 3.6547046 3.6547046 5422.6135 5420.9601 5398.5796 5448.3008 3.6547046 0 1527 3.6547046 3.6547046 5422.6135 5420.9601 5398.5796 5448.3008 3.6547046 0 Loop time of 0.00272822 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6547045775 3.6547045775 3.6547045775 Force two-norm initial, final = 49.9099 49.9099 Force max component initial, final = 28.9518 28.9518 Final line search alpha, max atom move = 2.57344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 67.30 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.37 Comm | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 6.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004125 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527 3.6554619 3.6554619 5393.3931 5391.2264 5397.2631 5391.6899 3.6554619 0 1528 3.6554619 3.6554619 5393.3931 5391.2264 5397.2631 5391.6899 3.6554619 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65546192213 3.65546192213 3.65546192213 Force two-norm initial, final = 49.6406 49.6406 Force max component initial, final = 28.6806 28.6806 Final line search alpha, max atom move = 2.59778e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 69.11 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.21 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.000411 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528 3.6655752 3.6655752 5380.3433 5374.4788 5396.8468 5369.7044 3.6655752 0 1529 3.6655752 3.6655752 5380.3433 5374.4788 5396.8468 5369.7044 3.6655752 0 Loop time of 0.00371003 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 = 3.66557523888 3.66557523888 3.66557523888 Force two-norm initial, final = 49.5206 49.5206 Force max component initial, final = 28.6784 28.6784 Final line search alpha, max atom move = 2.59798e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00246 | 0.00246 | 0.00246 | 0.0 | 66.31 Neigh | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 10.35 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.39 Other | | 0.0006113 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529 3.6775674 3.6775674 5381.7003 5371.8675 5397.6901 5375.5434 3.6775674 0 1530 3.6775674 3.6775674 5381.7003 5371.8675 5397.6901 5375.5434 3.6775674 0 Loop time of 0.00326109 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67756741521 3.67756741521 3.67756741521 Force two-norm initial, final = 49.5331 49.5331 Force max component initial, final = 28.6829 28.6829 Final line search alpha, max atom move = 2.59757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 69.57 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 8.62 Comm | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.51 Other | | 0.0005128 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530 3.6837129 3.6837129 5383.6486 5367.8951 5400.4068 5382.6438 3.6837129 0 1531 3.6837129 3.6837129 5383.6486 5367.8951 5400.4068 5382.6438 3.6837129 0 Loop time of 0.00352192 on 1 procs for 1 steps with 116 atoms 113.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68371287815 3.68371287815 3.68371287815 Force two-norm initial, final = 49.5511 49.5511 Force max component initial, final = 28.6973 28.6973 Final line search alpha, max atom move = 2.59627e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023229 | 0.0023229 | 0.0023229 | 0.0 | 65.96 Neigh | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 12.27 Comm | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.37 Other | | 0.000545 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531 3.6955778 3.6955778 5393.6465 5378.3556 5404.2259 5398.358 3.6955778 0 1532 3.6955778 3.6955778 5393.6465 5378.3556 5404.2259 5398.358 3.6955778 0 Loop time of 0.00275111 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69557775719 3.69557775719 3.69557775719 Force two-norm initial, final = 49.6431 49.6431 Force max component initial, final = 28.7176 28.7176 Final line search alpha, max atom move = 2.59443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 68.58 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.32 Comm | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0004134 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532 3.7159013 3.7159013 5324.0163 5248.8256 5406.2691 5316.9543 3.7159013 0 1533 3.7159013 3.7159013 5324.0163 5248.8256 5406.2691 5316.9543 3.7159013 0 Loop time of 0.00263405 on 1 procs for 1 steps with 116 atoms 151.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.0058 49.0058 Force max component initial, final = 28.7284 28.7284 Final line search alpha, max atom move = 5.1869e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 67.22 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 11.23 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004125 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533 3.7308884 3.7308884 5308.615 5217.2001 5409.1374 5299.5073 3.7308884 0 1534 3.7308884 3.7308884 5308.615 5217.2001 5409.1374 5299.5073 3.7308884 0 Loop time of 0.00264406 on 1 procs for 1 steps with 116 atoms 151.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73088835058 3.73088835058 3.73088835058 Force two-norm initial, final = 48.8658 48.8658 Force max component initial, final = 28.7437 28.7437 Final line search alpha, max atom move = 5.18415e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 67.67 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.63 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004125 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534 3.7422053 3.7422053 5364.1242 5306.7571 5412.3982 5373.2174 3.7422053 0 1535 3.7422053 3.7422053 5364.1242 5306.7571 5412.3982 5373.2174 3.7422053 0 Loop time of 0.00352621 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 = 3.74220529291 3.74220529291 3.74220529291 Force two-norm initial, final = 49.3729 49.3729 Force max component initial, final = 28.761 28.761 Final line search alpha, max atom move = 2.59051e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024529 | 0.0024529 | 0.0024529 | 0.0 | 69.56 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 8.22 Comm | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.28 Other | | 0.0005772 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535 3.7440665 3.7440665 5376.0273 5325.69 5412.9788 5389.4132 3.7440665 0 1536 3.7440665 3.7440665 5376.0273 5325.69 5412.9788 5389.4132 3.7440665 0 Loop time of 0.00447297 on 1 procs for 1 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 = 3.74406647573 3.74406647573 3.74406647573 Force two-norm initial, final = 49.482 49.482 Force max component initial, final = 28.7641 28.7641 Final line search alpha, max atom move = 2.59024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029812 | 0.0029812 | 0.0029812 | 0.0 | 66.65 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 10.19 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.42 Other | | 0.0007675 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536 3.7353456 3.7353456 5324.585 5243.0144 5410.3209 5320.4198 3.7353456 0 1537 3.7353456 3.7353456 5324.585 5243.0144 5410.3209 5320.4198 3.7353456 0 Loop time of 0.00436997 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 = 3.73534557711 3.73534557711 3.73534557711 Force two-norm initial, final = 49.0114 49.0114 Force max component initial, final = 28.75 28.75 Final line search alpha, max atom move = 5.18302e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028627 | 0.0028627 | 0.0028627 | 0.0 | 65.51 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 10.52 Comm | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.28 Other | | 0.000793 | | | 18.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537 3.7210327 3.7210327 5307.091 5217.6571 5407.0648 5296.5511 3.7210327 0 1538 3.7210327 3.7210327 5307.091 5217.6571 5407.0648 5296.5511 3.7210327 0 Loop time of 0.00434709 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 = 3.72103274252 3.72103274252 3.72103274252 Force two-norm initial, final = 48.8517 48.8517 Force max component initial, final = 28.7327 28.7327 Final line search alpha, max atom move = 5.18614e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028911 | 0.0028911 | 0.0028911 | 0.0 | 66.51 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.65 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.42 Other | | 0.0007262 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538 3.7028945 3.7028945 5378.3371 5348.4244 5405.1271 5381.4598 3.7028945 0 1539 3.7028945 3.7028945 5378.3371 5348.4244 5405.1271 5381.4598 3.7028945 0 Loop time of 0.00295496 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70289453983 3.70289453983 3.70289453983 Force two-norm initial, final = 49.5025 49.5025 Force max component initial, final = 28.7224 28.7224 Final line search alpha, max atom move = 2.594e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 69.04 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 9.38 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.44 Other | | 0.0004625 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539 3.6847746 3.6847746 5392.178 5380.7602 5401.7385 5394.0354 3.6847746 0 1540 3.6847746 3.6847746 5392.178 5380.7602 5401.7385 5394.0354 3.6847746 0 Loop time of 0.00451398 on 1 procs for 1 steps with 116 atoms 177.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68477460275 3.68477460275 3.68477460275 Force two-norm initial, final = 49.6295 49.6295 Force max component initial, final = 28.7044 28.7044 Final line search alpha, max atom move = 2.59563e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 67.43 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 9.99 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.44 Other | | 0.0007541 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540 3.6806241 3.6806241 5382.4937 5370.9161 5398.4335 5378.1316 3.6806241 0 1541 3.6806241 3.6806241 5382.4937 5370.9161 5398.4335 5378.1316 3.6806241 0 Loop time of 0.00336385 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 = 3.6806241061 3.6806241061 3.6806241061 Force two-norm initial, final = 49.5404 49.5404 Force max component initial, final = 28.6868 28.6868 Final line search alpha, max atom move = 2.59721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002156 | 0.002156 | 0.002156 | 0.0 | 64.09 Neigh | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 14.39 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.35 Other | | 0.0005202 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541 3.6697983 3.6697983 5380.0359 5372.9437 5396.9084 5370.2555 3.6697983 0 1542 3.6697983 3.6697983 5380.0359 5372.9437 5396.9084 5370.2555 3.6697983 0 Loop time of 0.00331998 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66979834284 3.66979834284 3.66979834284 Force two-norm initial, final = 49.5178 49.5178 Force max component initial, final = 28.6787 28.6787 Final line search alpha, max atom move = 2.59795e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022519 | 0.0022519 | 0.0022519 | 0.0 | 67.83 Neigh | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 11.17 Comm | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.40 Other | | 0.0005038 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542 3.6580912 3.6580912 5387.122 5383.8844 5397.0241 5380.4574 3.6580912 0 1543 3.6580912 3.6580912 5387.122 5383.8844 5397.0241 5380.4574 3.6580912 0 Loop time of 0.00365186 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 = 3.65809116803 3.65809116803 3.65809116803 Force two-norm initial, final = 49.583 49.583 Force max component initial, final = 28.6793 28.6793 Final line search alpha, max atom move = 2.59789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025618 | 0.0025618 | 0.0025618 | 0.0 | 70.15 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 7.65 Comm | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.33 Other | | 0.0005982 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543 3.6536189 3.6536189 5411.2299 5409.9744 5398.0476 5425.6676 3.6536189 0 1544 3.6536189 3.6536189 5411.2299 5409.9744 5398.0476 5425.6676 3.6536189 0 Loop time of 0.00453997 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 = 3.65361885518 3.65361885518 3.65361885518 Force two-norm initial, final = 49.8049 49.8049 Force max component initial, final = 28.8315 28.8315 Final line search alpha, max atom move = 2.58418e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030477 | 0.0030477 | 0.0030477 | 0.0 | 67.13 Neigh | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 9.41 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.44 Other | | 0.0007989 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544 3.6596572 3.6596572 5438.8204 5436.8872 5398.1453 5481.4287 3.6596572 0 1545 3.6596572 3.6596572 5438.8204 5436.8872 5398.1453 5481.4287 3.6596572 0 Loop time of 0.00461817 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 = 3.6596571911 3.6596571911 3.6596571911 Force two-norm initial, final = 50.0598 50.0598 Force max component initial, final = 29.1278 29.1278 Final line search alpha, max atom move = 2.55789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031004 | 0.0031004 | 0.0031004 | 0.0 | 67.13 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 10.35 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.36 Other | | 0.0007732 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545 3.6710886 3.6710886 5458.0256 5450.3911 5412.6107 5511.0749 3.6710886 0 1546 3.6710886 3.6710886 5458.0256 5450.3911 5412.6107 5511.0749 3.6710886 0 Loop time of 0.00420403 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 = 3.6710885995 3.6710885995 3.6710885995 Force two-norm initial, final = 50.237 50.237 Force max component initial, final = 29.2854 29.2854 Final line search alpha, max atom move = 2.54413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027566 | 0.0027566 | 0.0027566 | 0.0 | 65.57 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 9.94 Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.38 Other | | 0.0007837 | | | 18.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546 3.6819509 3.6819509 5439.4837 5439.6316 5400.4994 5478.3201 3.6819509 0 1547 3.6819509 3.6819509 5439.4837 5439.6316 5400.4994 5478.3201 3.6819509 0 Loop time of 0.00360608 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 = 3.68195092497 3.68195092497 3.68195092497 Force two-norm initial, final = 50.0657 50.0657 Force max component initial, final = 29.1113 29.1113 Final line search alpha, max atom move = 2.55934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 65.58 Neigh | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 11.98 Comm | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.37 Other | | 0.0005877 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547 3.6904644 3.6904644 5391.2679 5414.8737 5354.5426 5404.3873 3.6904644 0 1548 3.6904644 3.6904644 5391.2679 5414.8737 5354.5426 5404.3873 3.6904644 0 Loop time of 0.00271916 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69046439988 3.69046439988 3.69046439988 Force two-norm initial, final = 49.6216 49.6216 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 66.80 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.34 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004504 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548 3.7073433 3.7073433 5337.3553 5389.8135 5289.6333 5332.619 3.7073433 0 1549 3.7073433 3.7073433 5337.3553 5389.8135 5289.6333 5332.619 3.7073433 0 Loop time of 0.00267696 on 1 procs for 1 steps with 116 atoms 149.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70734328258 3.70734328258 3.70734328258 Force two-norm initial, final = 49.1264 49.1264 Force max component initial, final = 28.641 28.641 Final line search alpha, max atom move = 2.60137e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 68.57 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.23 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.53 Other | | 0.0004025 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549 3.7382512 3.7382512 5310.5613 5377.5404 5246.1789 5307.9646 3.7382512 0 1550 3.7382512 3.7382512 5310.5613 5377.5404 5246.1789 5307.9646 3.7382512 0 Loop time of 0.00262904 on 1 procs for 1 steps with 116 atoms 152.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73825123421 3.73825123421 3.73825123421 Force two-norm initial, final = 48.8808 48.8808 Force max component initial, final = 28.5758 28.5758 Final line search alpha, max atom move = 5.21461e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 67.66 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 10.31 Comm | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.11 Other | | 0.0004339 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550 3.7791335 3.7791335 5312.4374 5377.4935 5232.0139 5327.8048 3.7791335 0 1551 3.7791335 3.7791335 5312.4374 5377.4935 5232.0139 5327.8048 3.7791335 0 Loop time of 0.002666 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77913345094 3.77913345094 3.77913345094 Force two-norm initial, final = 48.8987 48.8987 Force max component initial, final = 28.5755 28.5755 Final line search alpha, max atom move = 5.21466e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 67.80 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.39 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004208 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 1552 3.8173767 3.8173767 5324.3299 5377.9324 5234.8541 5360.2031 3.8173767 0 Loop time of 0.00300694 on 1 procs for 1 steps with 116 atoms 133.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0085 49.0085 Force max component initial, final = 28.5779 28.5779 Final line search alpha, max atom move = 2.60712e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 69.16 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 9.61 Comm | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.34 Other | | 0.0004601 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 1553 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 Loop time of 0.0040319 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 = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2273 49.2273 Force max component initial, final = 28.6171 28.6171 Final line search alpha, max atom move = 2.60354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002681 | 0.002681 | 0.002681 | 0.0 | 66.50 Neigh | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 10.99 Comm | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.38 Other | | 0.0006633 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553 3.8429581 3.8429581 5361.5728 5370.9446 5295.2094 5418.5643 3.8429581 0 1554 3.8429581 3.8429581 5361.5728 5370.9446 5295.2094 5418.5643 3.8429581 0 Loop time of 0.00275207 on 1 procs for 1 steps with 116 atoms 145.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84295807263 3.84295807263 3.84295807263 Force two-norm initial, final = 49.35 49.35 Force max component initial, final = 28.7938 28.7938 Final line search alpha, max atom move = 2.58757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 68.22 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 10.46 Comm | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.0004048 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554 3.8480731 3.8480731 5347.8489 5337.9547 5289.7745 5415.8177 3.8480731 0 1555 3.8480731 3.8480731 5347.8489 5337.9547 5289.7745 5415.8177 3.8480731 0 Loop time of 0.00270295 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84807305356 3.84807305356 3.84807305356 Force two-norm initial, final = 49.2238 49.2238 Force max component initial, final = 28.7792 28.7792 Final line search alpha, max atom move = 2.58888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 68.24 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.54 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004044 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555 3.8388298 3.8388298 5326.8654 5293.5895 5273.8421 5413.1647 3.8388298 0 1556 3.8388298 3.8388298 5326.8654 5293.5895 5273.8421 5413.1647 3.8388298 0 Loop time of 0.00264788 on 1 procs for 1 steps with 116 atoms 151.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8388298238 3.8388298238 3.8388298238 Force two-norm initial, final = 49.0316 49.0316 Force max component initial, final = 28.7651 28.7651 Final line search alpha, max atom move = 5.18029e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 66.87 Neigh | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 12.12 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.20 Other | | 0.000402 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556 3.8281287 3.8281287 5355.1151 5293.4888 5291.639 5480.2174 3.8281287 0 1557 3.8281287 3.8281287 5355.1151 5293.4888 5291.639 5480.2174 3.8281287 0 Loop time of 0.00262809 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8281287314 3.8281287314 3.8281287314 Force two-norm initial, final = 49.2951 49.2951 Force max component initial, final = 29.1214 29.1214 Final line search alpha, max atom move = 5.11691e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 68.23 Neigh | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 10.45 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.42 Other | | 0.0003991 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557 3.816506 3.816506 5433.9896 5349.7625 5345.0749 5607.1314 3.816506 0 1558 3.816506 3.816506 5433.9896 5349.7625 5345.0749 5607.1314 3.816506 0 Loop time of 0.00279307 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81650597324 3.81650597324 3.81650597324 Force two-norm initial, final = 50.0273 50.0273 Force max component initial, final = 29.7958 29.7958 Final line search alpha, max atom move = 2.50055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 67.55 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.02 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004649 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558 3.8116353 3.8116353 5489.2112 5398.0491 5374.6214 5694.963 3.8116353 0 1559 3.8116353 3.8116353 5489.2112 5398.0491 5374.6214 5694.963 3.8116353 0 Loop time of 0.00270891 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81163529978 3.81163529978 3.81163529978 Force two-norm initial, final = 50.5411 50.5411 Force max component initial, final = 30.2625 30.2625 Final line search alpha, max atom move = 2.46198e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 67.97 Neigh | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 10.99 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004063 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559 3.8398544 3.8398544 5405.6787 5265.1469 5346.5186 5605.3705 3.8398544 0 1560 3.8398544 3.8398544 5405.6787 5265.1469 5346.5186 5605.3705 3.8398544 0 Loop time of 0.00260496 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83985442608 3.83985442608 3.83985442608 Force two-norm initial, final = 49.772 49.772 Force max component initial, final = 29.7865 29.7865 Final line search alpha, max atom move = 5.00266e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 67.55 Neigh | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 11.31 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.34 Other | | 0.0003979 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560 3.8587906 3.8587906 5307.1728 5115.3562 5320.9625 5485.1996 3.8587906 0 1561 3.8587906 3.8587906 5307.1728 5115.3562 5320.9625 5485.1996 3.8587906 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85879057527 3.85879057527 3.85879057527 Force two-norm initial, final = 48.8669 48.8669 Force max component initial, final = 29.1479 29.1479 Final line search alpha, max atom move = 5.11226e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 68.55 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.57 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004003 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561 3.8493342 3.8493342 5361.292 5196.9689 5335.0762 5551.831 3.8493342 0 1562 3.8493342 3.8493342 5361.292 5196.9689 5335.0762 5551.831 3.8493342 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84933416146 3.84933416146 3.84933416146 Force two-norm initial, final = 49.3637 49.3637 Force max component initial, final = 29.5019 29.5019 Final line search alpha, max atom move = 5.05091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 66.71 Neigh | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 10.61 Comm | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.0004449 | | | 16.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562 3.8181959 3.8181959 5476.9113 5375.4266 5370.1202 5685.1872 3.8181959 0 1563 3.8181959 3.8181959 5476.9113 5375.4266 5370.1202 5685.1872 3.8181959 0 Loop time of 0.00277996 on 1 procs for 1 steps with 116 atoms 143.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81819587056 3.81819587056 3.81819587056 Force two-norm initial, final = 50.4283 50.4283 Force max component initial, final = 30.2106 30.2106 Final line search alpha, max atom move = 2.46621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 68.82 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.15 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.18 Other | | 0.0004191 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563 3.8114332 3.8114332 5452.5905 5361.0772 5358.5102 5638.1841 3.8114332 0 1564 3.8114332 3.8114332 5452.5905 5361.0772 5358.5102 5638.1841 3.8114332 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81143323418 3.81143323418 3.81143323418 Force two-norm initial, final = 50.2005 50.2005 Force max component initial, final = 29.9608 29.9608 Final line search alpha, max atom move = 2.48677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 68.63 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.30 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004094 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564 3.8248405 3.8248405 5377.0952 5306.7617 5306.4474 5518.0766 3.8248405 0 1565 3.8248405 3.8248405 5377.0952 5306.7617 5306.4474 5518.0766 3.8248405 0 Loop time of 0.00411701 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 = 3.82484048849 3.82484048849 3.82484048849 Force two-norm initial, final = 49.4992 49.4992 Force max component initial, final = 29.3226 29.3226 Final line search alpha, max atom move = 5.0818e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027258 | 0.0027258 | 0.0027258 | 0.0 | 66.21 Neigh | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 11.34 Comm | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.36 Other | | 0.000674 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565 3.8349041 3.8349041 5329.5557 5286.8371 5275.2295 5426.6005 3.8349041 0 1566 3.8349041 3.8349041 5329.5557 5286.8371 5275.2295 5426.6005 3.8349041 0 Loop time of 0.00328517 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 = 3.83490410301 3.83490410301 3.83490410301 Force two-norm initial, final = 49.0571 49.0571 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 5.16747e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022469 | 0.0022469 | 0.0022469 | 0.0 | 68.39 Neigh | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 9.14 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.38 Other | | 0.0005391 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566 3.8459189 3.8459189 5339.0837 5322.2044 5283.5297 5411.517 3.8459189 0 1567 3.8459189 3.8459189 5339.0837 5322.2044 5283.5297 5411.517 3.8459189 0 Loop time of 0.00423694 on 1 procs for 1 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 = 3.8459188654 3.8459188654 3.8459188654 Force two-norm initial, final = 49.1432 49.1432 Force max component initial, final = 28.7563 28.7563 Final line search alpha, max atom move = 2.59094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028083 | 0.0028083 | 0.0028083 | 0.0 | 66.28 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 10.60 Comm | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.20 Other | | 0.000737 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567 3.8470686 3.8470686 5359.7696 5362.7096 5295.8361 5420.7632 3.8470686 0 1568 3.8470686 3.8470686 5359.7696 5362.7096 5295.8361 5420.7632 3.8470686 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8470686474 3.8470686474 3.8470686474 Force two-norm initial, final = 49.3334 49.3334 Force max component initial, final = 28.8055 28.8055 Final line search alpha, max atom move = 2.58652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001864 | 0.001864 | 0.001864 | 0.0 | 68.00 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.06 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004363 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568 3.8275922 3.8275922 5355.522 5379.8522 5286.4448 5400.2688 3.8275922 0 1569 3.8275922 3.8275922 5355.522 5379.8522 5286.4448 5400.2688 3.8275922 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82759219263 3.82759219263 3.82759219263 Force two-norm initial, final = 49.2942 49.2942 Force max component initial, final = 28.6966 28.6966 Final line search alpha, max atom move = 2.59633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 67.72 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 10.84 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004213 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569 3.7917164 3.7917164 5328.9713 5379.6433 5258.5196 5348.7511 3.7917164 0 1570 3.7917164 3.7917164 5328.9713 5379.6433 5258.5196 5348.7511 3.7917164 0 Loop time of 0.0039742 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 = 3.79171639329 3.79171639329 3.79171639329 Force two-norm initial, final = 49.05 49.05 Force max component initial, final = 28.587 28.587 Final line search alpha, max atom move = 2.60629e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027409 | 0.0027409 | 0.0027409 | 0.0 | 68.97 Neigh | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 8.48 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.54 Other | | 0.0006618 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570 3.7501657 3.7501657 5306.1612 5376.292 5239.2337 5302.9578 3.7501657 0 1571 3.7501657 3.7501657 5306.1612 5376.292 5239.2337 5302.9578 3.7501657 0 Loop time of 0.00413203 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 = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8406 48.8406 Force max component initial, final = 28.5692 28.5692 Final line search alpha, max atom move = 5.21582e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 65.12 Neigh | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 10.25 Comm | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.39 Other | | 0.0007696 | | | 18.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571 3.7167384 3.7167384 5305.5914 5380.6058 5242.0641 5294.1044 3.7167384 0 1572 3.7167384 3.7167384 5305.5914 5380.6058 5242.0641 5294.1044 3.7167384 0 Loop time of 0.00419903 on 1 procs for 1 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 = 3.71673841951 3.71673841951 3.71673841951 Force two-norm initial, final = 48.8355 48.8355 Force max component initial, final = 28.5921 28.5921 Final line search alpha, max atom move = 5.21164e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027447 | 0.0027447 | 0.0027447 | 0.0 | 65.36 Neigh | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 10.00 Comm | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 8.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.36 Other | | 0.0006785 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572 3.7019111 3.7019111 5337.6596 5396.9177 5275.0652 5340.9959 3.7019111 0 1573 3.7019111 3.7019111 5337.6596 5396.9177 5275.0652 5340.9959 3.7019111 0 Loop time of 0.00357103 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 = 3.70191105092 3.70191105092 3.70191105092 Force two-norm initial, final = 49.1298 49.1298 Force max component initial, final = 28.6788 28.6788 Final line search alpha, max atom move = 2.59794e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 64.94 Neigh | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 12.89 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.38 Other | | 0.0005651 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573 3.6996347 3.6996347 5398.5535 5423.6564 5340.3953 5431.6087 3.6996347 0 1574 3.6996347 3.6996347 5398.5535 5423.6564 5340.3953 5431.6087 3.6996347 0 Loop time of 0.00275898 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.699634679 3.699634679 3.699634679 Force two-norm initial, final = 49.6896 49.6896 Force max component initial, final = 28.8631 28.8631 Final line search alpha, max atom move = 2.58135e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001864 | 0.001864 | 0.001864 | 0.0 | 67.56 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.26 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004487 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574 3.6927181 3.6927181 5448.4362 5446.4678 5395.3306 5503.5101 3.6927181 0 1575 3.6927181 3.6927181 5448.4362 5446.4678 5395.3306 5503.5101 3.6927181 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69271805379 3.69271805379 3.69271805379 Force two-norm initial, final = 50.149 50.149 Force max component initial, final = 29.2452 29.2452 Final line search alpha, max atom move = 2.54763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001868 | 0.001868 | 0.001868 | 0.0 | 68.60 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.32 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0003998 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575 3.6754276 3.6754276 5457.0657 5447.5727 5415.1555 5508.469 3.6754276 0 1576 3.6754276 3.6754276 5457.0657 5447.5727 5415.1555 5508.469 3.6754276 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67542763341 3.67542763341 3.67542763341 Force two-norm initial, final = 50.228 50.228 Force max component initial, final = 29.2715 29.2715 Final line search alpha, max atom move = 2.54533e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 67.77 Neigh | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 11.33 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004153 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576 3.6615004 3.6615004 5415.1936 5415.9816 5392.9011 5436.6982 3.6615004 0 1577 3.6615004 3.6615004 5415.1936 5415.9816 5392.9011 5436.6982 3.6615004 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66150035864 3.66150035864 3.66150035864 Force two-norm initial, final = 49.8415 49.8415 Force max component initial, final = 28.8901 28.8901 Final line search alpha, max atom move = 2.57894e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 69.05 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.27 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004063 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577 3.6649945 3.6649945 5391.0492 5389.1069 5394.2919 5389.7488 3.6649945 0 1578 3.6649945 3.6649945 5391.0492 5389.1069 5394.2919 5389.7488 3.6649945 0 Loop time of 0.00278497 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66499447642 3.66499447642 3.66499447642 Force two-norm initial, final = 49.6191 49.6191 Force max component initial, final = 28.6648 28.6648 Final line search alpha, max atom move = 2.59921e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 68.85 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.08 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004196 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578 3.6775674 3.6775674 5381.7003 5374.6659 5394.8916 5375.5434 3.6775674 0 1579 3.6775674 3.6775674 5381.7003 5374.6659 5394.8916 5375.5434 3.6775674 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67756741521 3.67756741521 3.67756741521 Force two-norm initial, final = 49.5331 49.5331 Force max component initial, final = 28.668 28.668 Final line search alpha, max atom move = 2.59892e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 68.34 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.35 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004268 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579 3.6914131 3.6914131 5384.3708 5372.4608 5396.1106 5384.5411 3.6914131 0 1580 3.6914131 3.6914131 5384.3708 5372.4608 5396.1106 5384.5411 3.6914131 0 Loop time of 0.00376606 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 = 3.69141310319 3.69141310319 3.69141310319 Force two-norm initial, final = 49.5577 49.5577 Force max component initial, final = 28.6745 28.6745 Final line search alpha, max atom move = 2.59833e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 66.19 Neigh | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 11.07 Comm | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.27 Other | | 0.0006192 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580 3.6987853 3.6987853 5385.0277 5367.895 5397.1874 5390.0007 3.6987853 0 1581 3.6987853 3.6987853 5385.0277 5367.895 5397.1874 5390.0007 3.6987853 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69878527961 3.69878527961 3.69878527961 Force two-norm initial, final = 49.5638 49.5638 Force max component initial, final = 28.6802 28.6802 Final line search alpha, max atom move = 2.59781e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 67.42 Neigh | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 10.83 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004222 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581 3.7091616 3.7091616 5395.8969 5381.2923 5399.2045 5407.194 3.7091616 0 1582 3.7091616 3.7091616 5395.8969 5381.2923 5399.2045 5407.194 3.7091616 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70916164521 3.70916164521 3.70916164521 Force two-norm initial, final = 49.6638 49.6638 Force max component initial, final = 28.7334 28.7334 Final line search alpha, max atom move = 2.59301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 67.94 Neigh | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 11.25 Comm | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004158 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582 3.7318123 3.7318123 5329.9721 5259.2805 5399.2569 5331.3789 3.7318123 0 1583 3.7318123 3.7318123 5329.9721 5259.2805 5399.2569 5331.3789 3.7318123 0 Loop time of 0.00452089 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 = 3.73181231222 3.73181231222 3.73181231222 Force two-norm initial, final = 49.0598 49.0598 Force max component initial, final = 28.6912 28.6912 Final line search alpha, max atom move = 2.59682e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030248 | 0.0030248 | 0.0030248 | 0.0 | 66.91 Neigh | 0.000489 | 0.000489 | 0.000489 | 0.0 | 10.82 Comm | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.33 Other | | 0.0007489 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583 3.7501657 3.7501657 5306.1612 5215.2245 5400.3012 5302.9578 3.7501657 0 1584 3.7501657 3.7501657 5306.1612 5215.2245 5400.3012 5302.9578 3.7501657 0 Loop time of 0.00266099 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8428 48.8428 Force max component initial, final = 28.6967 28.6967 Final line search alpha, max atom move = 5.19263e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 66.84 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 11.46 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0004163 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584 3.7629866 3.7629866 5358.7916 5301.0094 5403.2281 5372.1372 3.7629866 0 1585 3.7629866 3.7629866 5358.7916 5301.0094 5403.2281 5372.1372 3.7629866 0 Loop time of 0.00280213 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76298657886 3.76298657886 3.76298657886 Force two-norm initial, final = 49.3237 49.3237 Force max component initial, final = 28.7123 28.7123 Final line search alpha, max atom move = 2.59491e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 67.71 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.24 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004575 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585 3.7649978 3.7649978 5370.7805 5320.2596 5403.8185 5388.2634 3.7649978 0 1586 3.7649978 3.7649978 5370.7805 5320.2596 5403.8185 5388.2634 3.7649978 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7649977656 3.7649977656 3.7649977656 Force two-norm initial, final = 49.4336 49.4336 Force max component initial, final = 28.7154 28.7154 Final line search alpha, max atom move = 2.59463e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 68.79 Neigh | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 10.26 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.45 Other | | 0.0004141 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586 3.7553244 3.7553244 5319.3071 5236.8052 5401.2077 5319.9085 3.7553244 0 1587 3.7553244 3.7553244 5319.3071 5236.8052 5401.2077 5319.9085 3.7553244 0 Loop time of 0.00264597 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75532440627 3.75532440627 3.75532440627 Force two-norm initial, final = 48.9627 48.9627 Force max component initial, final = 28.7016 28.7016 Final line search alpha, max atom move = 5.19176e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 68.52 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 10.48 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0003986 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587 3.7382512 3.7382512 5310.5613 5224.4263 5399.293 5307.9646 3.7382512 0 1588 3.7382512 3.7382512 5310.5613 5224.4263 5399.293 5307.9646 3.7382512 0 Loop time of 0.00261497 on 1 procs for 1 steps with 116 atoms 153.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73825123421 3.73825123421 3.73825123421 Force two-norm initial, final = 48.8828 48.8828 Force max component initial, final = 28.6914 28.6914 Final line search alpha, max atom move = 5.1936e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 67.46 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 11.12 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.53 Other | | 0.0004008 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588 3.7167852 3.7167852 5382.9046 5355.7323 5399.521 5393.4606 3.7167852 0 1589 3.7167852 3.7167852 5382.9046 5355.7323 5399.521 5393.4606 3.7167852 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71678520508 3.71678520508 3.71678520508 Force two-norm initial, final = 49.5444 49.5444 Force max component initial, final = 28.6926 28.6926 Final line search alpha, max atom move = 2.59669e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 67.28 Neigh | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 10.97 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0004268 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589 3.699263 3.699263 5389.835 5374.9726 5397.7153 5396.817 3.699263 0 1590 3.699263 3.699263 5389.835 5374.9726 5397.7153 5396.817 3.699263 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69926304284 3.69926304284 3.69926304284 Force two-norm initial, final = 49.608 49.608 Force max component initial, final = 28.683 28.683 Final line search alpha, max atom move = 2.59756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 68.62 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.22 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004141 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590 3.6949672 3.6949672 5384.9145 5371.3269 5396.4951 5386.9214 3.6949672 0 1591 3.6949672 3.6949672 5384.9145 5371.3269 5396.4951 5386.9214 3.6949672 0 Loop time of 0.00275087 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69496721902 3.69496721902 3.69496721902 Force two-norm initial, final = 49.5627 49.5627 Force max component initial, final = 28.6765 28.6765 Final line search alpha, max atom move = 2.59815e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001884 | 0.001884 | 0.001884 | 0.0 | 68.49 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.47 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.17 Other | | 0.000412 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591 3.6824616 3.6824616 5382.4664 5373.7913 5395.2921 5378.3157 3.6824616 0 1592 3.6824616 3.6824616 5382.4664 5373.7913 5395.2921 5378.3157 3.6824616 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68246164156 3.68246164156 3.68246164156 Force two-norm initial, final = 49.5401 49.5401 Force max component initial, final = 28.6701 28.6701 Final line search alpha, max atom move = 2.59873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 67.91 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.50 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.64 Other | | 0.0004072 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592 3.6685037 3.6685037 5386.0251 5382.5182 5394.3865 5381.1708 3.6685037 0 1593 3.6685037 3.6685037 5386.0251 5382.5182 5394.3865 5381.1708 3.6685037 0 Loop time of 0.003618 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 = 3.66850374412 3.66850374412 3.66850374412 Force two-norm initial, final = 49.5728 49.5728 Force max component initial, final = 28.6653 28.6653 Final line search alpha, max atom move = 2.59916e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023811 | 0.0023811 | 0.0023811 | 0.0 | 65.81 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 12.52 Comm | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.32 Other | | 0.0005691 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593 3.6612879 3.6612879 5406.3434 5406.3803 5394.4217 5418.2283 3.6612879 0 1594 3.6612879 3.6612879 5406.3434 5406.3803 5394.4217 5418.2283 3.6612879 0 Loop time of 0.00453806 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 = 3.6612878888 3.6612878888 3.6612878888 Force two-norm initial, final = 49.7599 49.7599 Force max component initial, final = 28.792 28.792 Final line search alpha, max atom move = 2.58773e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030303 | 0.0030303 | 0.0030303 | 0.0 | 66.78 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.07 Comm | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.0007684 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594 3.6693404 3.6693404 5448.8968 5441.1935 5412.5179 5492.9789 3.6693404 0 1595 3.6693404 3.6693404 5448.8968 5441.1935 5412.5179 5492.9789 3.6693404 0 Loop time of 0.00452495 on 1 procs for 1 steps with 116 atoms 176.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66934039626 3.66934039626 3.66934039626 Force two-norm initial, final = 50.1525 50.1525 Force max component initial, final = 29.1892 29.1892 Final line search alpha, max atom move = 2.55251e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030599 | 0.0030599 | 0.0030599 | 0.0 | 67.62 Neigh | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 9.75 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.40 Other | | 0.0007558 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595 3.6877007 3.6877007 5456.4038 5449.7754 5406.1974 5513.2385 3.6877007 0 1596 3.6877007 3.6877007 5456.4038 5449.7754 5406.1974 5513.2385 3.6877007 0 Loop time of 0.00454807 on 1 procs for 1 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 = 3.68770070276 3.68770070276 3.68770070276 Force two-norm initial, final = 50.2223 50.2223 Force max component initial, final = 29.2969 29.2969 Final line search alpha, max atom move = 2.54313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030346 | 0.0030346 | 0.0030346 | 0.0 | 66.72 Neigh | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 10.48 Comm | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.30 Other | | 0.0007639 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596 3.6986272 3.6986272 5418.5193 5432.5919 5362.1897 5460.7764 3.6986272 0 1597 3.6986272 3.6986272 5418.5193 5432.5919 5362.1897 5460.7764 3.6986272 0 Loop time of 0.00451183 on 1 procs for 1 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 = 3.69862718717 3.69862718717 3.69862718717 Force two-norm initial, final = 49.8734 49.8734 Force max component initial, final = 29.0181 29.0181 Final line search alpha, max atom move = 2.56756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030389 | 0.0030389 | 0.0030389 | 0.0 | 67.35 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 9.86 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0007651 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597 3.7005313 3.7005313 5356.0176 5405.2297 5293.8531 5368.9701 3.7005313 0 1598 3.7005313 3.7005313 5356.0176 5405.2297 5293.8531 5368.9701 3.7005313 0 Loop time of 0.00454783 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 = 3.70053134086 3.70053134086 3.70053134086 Force two-norm initial, final = 49.2985 49.2985 Force max component initial, final = 28.7229 28.7229 Final line search alpha, max atom move = 2.59395e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003068 | 0.003068 | 0.003068 | 0.0 | 67.46 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 10.08 Comm | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.28 Other | | 0.0007584 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598 3.7096808 3.7096808 5312.2639 5384.5255 5249.0639 5303.2024 3.7096808 0 1599 3.7096808 3.7096808 5312.2639 5384.5255 5249.0639 5303.2024 3.7096808 0 Loop time of 0.00436997 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 = 3.70968083293 3.70968083293 3.70968083293 Force two-norm initial, final = 48.8967 48.8967 Force max component initial, final = 28.6129 28.6129 Final line search alpha, max atom move = 5.20785e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029035 | 0.0029035 | 0.0029035 | 0.0 | 66.44 Neigh | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 10.37 Comm | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.38 Other | | 0.0007532 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599 3.7373751 3.7373751 5303.0881 5376.7454 5237.4141 5295.1047 3.7373751 0 1600 3.7373751 3.7373751 5303.0881 5376.7454 5237.4141 5295.1047 3.7373751 0 Loop time of 0.00307083 on 1 procs for 1 steps with 116 atoms 130.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73737507391 3.73737507391 3.73737507391 Force two-norm initial, final = 48.8124 48.8124 Force max component initial, final = 28.5716 28.5716 Final line search alpha, max atom move = 5.21538e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 64.12 Neigh | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 12.99 Comm | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 6.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.42 Other | | 0.0004759 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600 3.7778841 3.7778841 5319.8189 5378.1896 5250.2034 5331.0636 3.7778841 0 1601 3.7778841 3.7778841 5319.8189 5378.1896 5250.2034 5331.0636 3.7778841 0 Loop time of 0.00362515 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 = 3.77788411636 3.77788411636 3.77788411636 Force two-norm initial, final = 48.9659 48.9659 Force max component initial, final = 28.5792 28.5792 Final line search alpha, max atom move = 2.60699e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025449 | 0.0025449 | 0.0025449 | 0.0 | 70.20 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 7.73 Comm | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.44 Other | | 0.0005882 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 1602 3.8169929 3.8169929 5348.257 5381.1128 5278.3476 5385.3105 3.8169929 0 Loop time of 0.004565 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 = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2273 49.2273 Force max component initial, final = 28.6171 28.6171 Final line search alpha, max atom move = 2.60354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030117 | 0.0030117 | 0.0030117 | 0.0 | 65.97 Neigh | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 9.96 Comm | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0008254 | | | 18.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 1603 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 Loop time of 0.00458908 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 = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4296 49.4296 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030768 | 0.0030768 | 0.0030768 | 0.0 | 67.05 Neigh | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 10.48 Comm | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.47 Other | | 0.000756 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603 3.838108 3.838108 5368.0703 5362.5018 5319.9259 5421.7831 3.838108 0 1604 3.838108 3.838108 5368.0703 5362.5018 5319.9259 5421.7831 3.838108 0 Loop time of 0.00377917 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 = 3.83810795643 3.83810795643 3.83810795643 Force two-norm initial, final = 49.409 49.409 Force max component initial, final = 28.8109 28.8109 Final line search alpha, max atom move = 2.58603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 65.59 Neigh | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 12.38 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.34 Other | | 0.0006063 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604 3.8447143 3.8447143 5338.9393 5320.1614 5297.6976 5398.9589 3.8447143 0 1605 3.8447143 3.8447143 5338.9393 5320.1614 5297.6976 5398.9589 3.8447143 0 Loop time of 0.00303102 on 1 procs for 1 steps with 116 atoms 132.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84471426688 3.84471426688 3.84471426688 Force two-norm initial, final = 49.1411 49.1411 Force max component initial, final = 28.6896 28.6896 Final line search alpha, max atom move = 2.59696e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 69.84 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 9.10 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.42 Other | | 0.0004575 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605 3.8317336 3.8317336 5331.7103 5292.0104 5291.5526 5411.5678 3.8317336 0 1606 3.8317336 3.8317336 5331.7103 5292.0104 5291.5526 5411.5678 3.8317336 0 Loop time of 0.00439811 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 = 3.83173358408 3.83173358408 3.83173358408 Force two-norm initial, final = 49.0756 49.0756 Force max component initial, final = 28.7566 28.7566 Final line search alpha, max atom move = 5.18182e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029256 | 0.0029256 | 0.0029256 | 0.0 | 66.52 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 10.93 Comm | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.21 Other | | 0.0007436 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606 3.811911 3.811911 5382.307 5317.7573 5326.9223 5502.2415 3.811911 0 1607 3.811911 3.811911 5382.307 5317.7573 5326.9223 5502.2415 3.811911 0 Loop time of 0.00451207 on 1 procs for 1 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 = 3.81191101256 3.81191101256 3.81191101256 Force two-norm initial, final = 49.5448 49.5448 Force max component initial, final = 29.2384 29.2384 Final line search alpha, max atom move = 2.54821e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030212 | 0.0030212 | 0.0030212 | 0.0 | 66.96 Neigh | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 9.89 Comm | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0007753 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607 3.7931916 3.7931916 5454.6665 5372.5596 5375.3372 5616.1026 3.7931916 0 1608 3.7931916 3.7931916 5454.6665 5372.5596 5375.3372 5616.1026 3.7931916 0 Loop time of 0.00447297 on 1 procs for 1 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 = 3.79319158369 3.79319158369 3.79319158369 Force two-norm initial, final = 50.216 50.216 Force max component initial, final = 29.8435 29.8435 Final line search alpha, max atom move = 2.49655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030065 | 0.0030065 | 0.0030065 | 0.0 | 67.21 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 10.11 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.37 Other | | 0.0007522 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608 3.7994436 3.7994436 5478.9039 5391.0715 5380.9905 5664.6497 3.7994436 0 1609 3.7994436 3.7994436 5478.9039 5391.0715 5380.9905 5664.6497 3.7994436 0 Loop time of 0.00453401 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 = 3.79944356304 3.79944356304 3.79944356304 Force two-norm initial, final = 50.4428 50.4428 Force max component initial, final = 30.1015 30.1015 Final line search alpha, max atom move = 2.47516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030384 | 0.0030384 | 0.0030384 | 0.0 | 67.01 Neigh | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 10.30 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007658 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609 3.8366356 3.8366356 5389.7175 5247.9656 5355.1745 5566.0123 3.8366356 0 1610 3.8366356 3.8366356 5389.7175 5247.9656 5355.1745 5566.0123 3.8366356 0 Loop time of 0.00359201 on 1 procs for 1 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 = 3.83663559752 3.83663559752 3.83663559752 Force two-norm initial, final = 49.6219 49.6219 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03804e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 65.37 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 12.45 Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.28 Other | | 0.0005834 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610 3.85397 3.85397 5305.6498 5121.0518 5334.9008 5460.9968 3.85397 0 1611 3.85397 3.85397 5305.6498 5121.0518 5334.9008 5460.9968 3.85397 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85396995761 3.85396995761 3.85396995761 Force two-norm initial, final = 48.8501 48.8501 Force max component initial, final = 29.0193 29.0193 Final line search alpha, max atom move = 5.13492e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 67.97 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 10.63 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004094 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611 3.8453302 3.8453302 5353.7319 5192.7538 5346.5562 5521.8856 3.8453302 0 1612 3.8453302 3.8453302 5353.7319 5192.7538 5346.5562 5521.8856 3.8453302 0 Loop time of 0.00265884 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84533019427 3.84533019427 3.84533019427 Force two-norm initial, final = 49.2912 49.2912 Force max component initial, final = 29.3428 29.3428 Final line search alpha, max atom move = 5.0783e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001785 | 0.001785 | 0.001785 | 0.0 | 67.14 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 11.09 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004191 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612 3.8114332 3.8114332 5452.5905 5351.1724 5368.415 5638.1841 3.8114332 0 1613 3.8114332 3.8114332 5452.5905 5351.1724 5368.415 5638.1841 3.8114332 0 Loop time of 0.00280285 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81143323418 3.81143323418 3.81143323418 Force two-norm initial, final = 50.2005 50.2005 Force max component initial, final = 29.9608 29.9608 Final line search alpha, max atom move = 2.48677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 69.12 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.02 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.27 Other | | 0.000428 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613 3.7895188 3.7895188 5472.9688 5390.877 5383.0414 5644.988 3.7895188 0 1614 3.7895188 3.7895188 5472.9688 5390.877 5383.0414 5644.988 3.7895188 0 Loop time of 0.00310302 on 1 procs for 1 steps with 116 atoms 128.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78951875723 3.78951875723 3.78951875723 Force two-norm initial, final = 50.386 50.386 Force max component initial, final = 29.997 29.997 Final line search alpha, max atom move = 2.48378e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 69.52 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 9.25 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.40 Other | | 0.0004809 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614 3.8054351 3.8054351 5411.6007 5340.1002 5347.2924 5547.4093 3.8054351 0 1615 3.8054351 3.8054351 5411.6007 5340.1002 5347.2924 5547.4093 3.8054351 0 Loop time of 0.00317287 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80543511415 3.80543511415 3.80543511415 Force two-norm initial, final = 49.8162 49.8162 Force max component initial, final = 29.4785 29.4785 Final line search alpha, max atom move = 2.52747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 66.13 Neigh | 0.000386 | 0.000386 | 0.000386 | 0.0 | 12.17 Comm | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 6.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.30 Other | | 0.0004759 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615 3.8252187 3.8252187 5341.6254 5293.448 5298.5004 5432.9277 3.8252187 0 1616 3.8252187 3.8252187 5341.6254 5293.448 5298.5004 5432.9277 3.8252187 0 Loop time of 0.00303912 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82521868776 3.82521868776 3.82521868776 Force two-norm initial, final = 49.1677 49.1677 Force max component initial, final = 28.8701 28.8701 Final line search alpha, max atom move = 5.16145e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 68.45 Neigh | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 10.34 Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.38 Other | | 0.0004597 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616 3.8419849 3.8419849 5330.6251 5306.0405 5291.2941 5394.5407 3.8419849 0 1617 3.8419849 3.8419849 5330.6251 5306.0405 5291.2941 5394.5407 3.8419849 0 Loop time of 0.00311399 on 1 procs for 1 steps with 116 atoms 128.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84198491078 3.84198491078 3.84198491078 Force two-norm initial, final = 49.0647 49.0647 Force max component initial, final = 28.6661 28.6661 Final line search alpha, max atom move = 2.59909e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 66.00 Neigh | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 12.66 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.41 Other | | 0.0004759 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617 3.8429581 3.8429581 5361.5728 5351.3502 5314.8039 5418.5643 3.8429581 0 1618 3.8429581 3.8429581 5361.5728 5351.3502 5314.8039 5418.5643 3.8429581 0 Loop time of 0.00275898 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84295807263 3.84295807263 3.84295807263 Force two-norm initial, final = 49.3493 49.3493 Force max component initial, final = 28.7938 28.7938 Final line search alpha, max atom move = 2.58757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 68.60 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.00 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.54 Other | | 0.0004196 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618 3.8218825 3.8218825 5372.3829 5377.3841 5322.9639 5416.8006 3.8218825 0 1619 3.8218825 3.8218825 5372.3829 5377.3841 5322.9639 5416.8006 3.8218825 0 Loop time of 0.004529 on 1 procs for 1 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 = 3.82188250518 3.82188250518 3.82188250518 Force two-norm initial, final = 49.4485 49.4485 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030389 | 0.0030389 | 0.0030389 | 0.0 | 67.10 Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 10.14 Comm | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.34 Other | | 0.000751 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619 3.7863959 3.7863959 5358.233 5384.0195 5309.3018 5381.3777 3.7863959 0 1620 3.7863959 3.7863959 5358.233 5384.0195 5309.3018 5381.3777 3.7863959 0 Loop time of 0.0045681 on 1 procs for 1 steps with 116 atoms 175.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.318 49.318 Force max component initial, final = 28.6102 28.6102 Final line search alpha, max atom move = 2.60417e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030158 | 0.0030158 | 0.0030158 | 0.0 | 66.02 Neigh | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 9.80 Comm | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.36 Other | | 0.0008399 | | | 18.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620 3.7469226 3.7469226 5332.1356 5383.4083 5279.982 5333.0165 3.7469226 0 1621 3.7469226 3.7469226 5332.1356 5383.4083 5279.982 5333.0165 3.7469226 0 Loop time of 0.004529 on 1 procs for 1 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 = 3.74692260436 3.74692260436 3.74692260436 Force two-norm initial, final = 49.0784 49.0784 Force max component initial, final = 28.607 28.607 Final line search alpha, max atom move = 2.60446e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030181 | 0.0030181 | 0.0030181 | 0.0 | 66.64 Neigh | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 10.29 Comm | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0007689 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621 3.7178679 3.7178679 5318.1204 5386.9294 5255.841 5311.5908 3.7178679 0 1622 3.7178679 3.7178679 5318.1204 5386.9294 5255.841 5311.5908 3.7178679 0 Loop time of 0.0028038 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71786792833 3.71786792833 3.71786792833 Force two-norm initial, final = 48.9504 48.9504 Force max component initial, final = 28.6257 28.6257 Final line search alpha, max atom move = 5.20552e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001889 | 0.001889 | 0.001889 | 0.0 | 67.37 Neigh | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 12.16 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004148 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622 3.7082024 3.7082024 5330.9332 5397.3683 5256.4839 5338.9473 3.7082024 0 1623 3.7082024 3.7082024 5330.9332 5397.3683 5256.4839 5338.9473 3.7082024 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70820240187 3.70820240187 3.70820240187 Force two-norm initial, final = 49.0687 49.0687 Force max component initial, final = 28.6811 28.6811 Final line search alpha, max atom move = 2.59773e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 67.66 Neigh | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 10.11 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.88 Other | | 0.0004246 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623 3.7112127 3.7112127 5363.3861 5411.1008 5285.3314 5393.7261 3.7112127 0 1624 3.7112127 3.7112127 5363.3861 5411.1008 5285.3314 5393.7261 3.7112127 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71121268924 3.71121268924 3.71121268924 Force two-norm initial, final = 49.3671 49.3671 Force max component initial, final = 28.7541 28.7541 Final line search alpha, max atom move = 2.59113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 68.56 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.73 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004129 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624 3.7074706 3.7074706 5412.7507 5430.9236 5344.6802 5462.6484 3.7074706 0 1625 3.7074706 3.7074706 5412.7507 5430.9236 5344.6802 5462.6484 3.7074706 0 Loop time of 0.00278187 on 1 procs for 1 steps with 116 atoms 143.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70747056078 3.70747056078 3.70747056078 Force two-norm initial, final = 49.8209 49.8209 Force max component initial, final = 29.028 29.028 Final line search alpha, max atom move = 2.56668e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 67.86 Neigh | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 11.51 Comm | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 5.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004196 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625 3.6892759 3.6892759 5439.843 5438.971 5395.1154 5485.4426 3.6892759 0 1626 3.6892759 3.6892759 5439.843 5438.971 5395.1154 5485.4426 3.6892759 0 Loop time of 0.00267792 on 1 procs for 1 steps with 116 atoms 149.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68927590066 3.68927590066 3.68927590066 Force two-norm initial, final = 50.0693 50.0693 Force max component initial, final = 29.1492 29.1492 Final line search alpha, max atom move = 2.55602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 67.79 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 10.73 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004084 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626 3.6705522 3.6705522 5425.0177 5420.3641 5409.2905 5445.3984 3.6705522 0 1627 3.6705522 3.6705522 5425.0177 5420.3641 5409.2905 5445.3984 3.6705522 0 Loop time of 0.00278187 on 1 procs for 1 steps with 116 atoms 143.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67055219249 3.67055219249 3.67055219249 Force two-norm initial, final = 49.9319 49.9319 Force max component initial, final = 28.9364 28.9364 Final line search alpha, max atom move = 2.57481e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 67.38 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.50 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004449 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627 3.671968 3.671968 5386.6107 5385.712 5388.2447 5385.8753 3.671968 0 1628 3.671968 3.671968 5386.6107 5385.712 5388.2447 5385.8753 3.671968 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67196800162 3.67196800162 3.67196800162 Force two-norm initial, final = 49.5782 49.5782 Force max component initial, final = 28.6327 28.6327 Final line search alpha, max atom move = 2.60213e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 68.93 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.22 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004108 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628 3.688871 3.688871 5383.3122 5375.1616 5392.4094 5382.3656 3.688871 0 1629 3.688871 3.688871 5383.3122 5375.1616 5392.4094 5382.3656 3.688871 0 Loop time of 0.00278687 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.688871007 3.688871007 3.688871007 Force two-norm initial, final = 49.5479 49.5479 Force max component initial, final = 28.6548 28.6548 Final line search alpha, max atom move = 2.60012e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 68.17 Neigh | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 10.39 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.40 Other | | 0.0004311 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629 3.7060758 3.7060758 5387.5231 5373.1043 5394.5 5394.9651 3.7060758 0 1630 3.7060758 3.7060758 5387.5231 5373.1043 5394.5 5394.9651 3.7060758 0 Loop time of 0.00275707 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70607576386 3.70607576386 3.70607576386 Force two-norm initial, final = 49.5867 49.5867 Force max component initial, final = 28.6684 28.6684 Final line search alpha, max atom move = 2.59888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 68.45 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.15 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004232 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630 3.7157689 3.7157689 5390.3128 5368.1546 5396.7952 5405.9884 3.7157689 0 1631 3.7157689 3.7157689 5390.3128 5368.1546 5396.7952 5405.9884 3.7157689 0 Loop time of 0.00272584 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71576889946 3.71576889946 3.71576889946 Force two-norm initial, final = 49.6125 49.6125 Force max component initial, final = 28.727 28.727 Final line search alpha, max atom move = 2.59359e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 68.14 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 10.36 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004261 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631 3.7248028 3.7248028 5403.1768 5383.8978 5399.0176 5426.615 3.7248028 0 1632 3.7248028 3.7248028 5403.1768 5383.8978 5399.0176 5426.615 3.7248028 0 Loop time of 0.00275612 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72480283923 3.72480283923 3.72480283923 Force two-norm initial, final = 49.7309 49.7309 Force max component initial, final = 28.8366 28.8366 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 67.12 Neigh | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 11.20 Comm | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 6.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004094 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632 3.7498728 3.7498728 5343.0587 5272.8203 5397.7233 5358.6325 3.7498728 0 1633 3.7498728 3.7498728 5343.0587 5272.8203 5397.7233 5358.6325 3.7498728 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74987276704 3.74987276704 3.74987276704 Force two-norm initial, final = 49.1797 49.1797 Force max component initial, final = 28.683 28.683 Final line search alpha, max atom move = 2.59756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 68.20 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.34 Comm | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 6.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004077 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633 3.7719625 3.7719625 5309.8786 5214.1265 5397.0296 5318.4797 3.7719625 0 1634 3.7719625 3.7719625 5309.8786 5214.1265 5397.0296 5318.4797 3.7719625 0 Loop time of 0.00265694 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77196247943 3.77196247943 3.77196247943 Force two-norm initial, final = 48.8769 48.8769 Force max component initial, final = 28.6793 28.6793 Final line search alpha, max atom move = 5.19578e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 68.06 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.98 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0003927 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634 3.7863959 3.7863959 5358.233 5293.7026 5399.6187 5381.3777 3.7863959 0 1635 3.7863959 3.7863959 5358.233 5293.7026 5399.6187 5381.3777 3.7863959 0 Loop time of 0.0034399 on 1 procs for 1 steps with 116 atoms 116.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.3189 49.3189 Force max component initial, final = 28.6931 28.6931 Final line search alpha, max atom move = 2.59664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023499 | 0.0023499 | 0.0023499 | 0.0 | 68.31 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 8.23 Comm | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.42 Other | | 0.0006104 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635 3.7885722 3.7885722 5370.1909 5313.0874 5400.2305 5397.2547 3.7885722 0 1636 3.7885722 3.7885722 5370.1909 5313.0874 5400.2305 5397.2547 3.7885722 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78857224909 3.78857224909 3.78857224909 Force two-norm initial, final = 49.4285 49.4285 Force max component initial, final = 28.6964 28.6964 Final line search alpha, max atom move = 2.59635e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 68.40 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.37 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004086 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636 3.7778841 3.7778841 5319.8189 5230.7559 5397.6372 5331.0636 3.7778841 0 1637 3.7778841 3.7778841 5319.8189 5230.7559 5397.6372 5331.0636 3.7778841 0 Loop time of 0.00263619 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77788411636 3.77788411636 3.77788411636 Force two-norm initial, final = 48.9676 48.9676 Force max component initial, final = 28.6826 28.6826 Final line search alpha, max atom move = 5.1952e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 68.34 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.55 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.33 Other | | 0.0003972 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637 3.7577952 3.7577952 5320.8576 5233.5166 5397.0622 5331.9942 3.7577952 0 1638 3.7577952 3.7577952 5320.8576 5233.5166 5397.0622 5331.9942 3.7577952 0 Loop time of 0.0026958 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75779524433 3.75779524433 3.75779524433 Force two-norm initial, final = 48.977 48.977 Force max component initial, final = 28.6795 28.6795 Final line search alpha, max atom move = 5.19575e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 68.67 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.46 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004029 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638 3.7326744 3.7326744 5392.9616 5363.361 5399.0683 5416.4555 3.7326744 0 1639 3.7326744 3.7326744 5392.9616 5363.361 5399.0683 5416.4555 3.7326744 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73267439498 3.73267439498 3.73267439498 Force two-norm initial, final = 49.6371 49.6371 Force max component initial, final = 28.7826 28.7826 Final line search alpha, max atom move = 2.58857e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001868 | 0.001868 | 0.001868 | 0.0 | 68.52 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.50 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004153 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639 3.7160198 3.7160198 5391.1832 5367.3 5397.4378 5408.8119 3.7160198 0 1640 3.7160198 3.7160198 5391.1832 5367.3 5397.4378 5408.8119 3.7160198 0 Loop time of 0.00276804 on 1 procs for 1 steps with 116 atoms 144.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71601982051 3.71601982051 3.71601982051 Force two-norm initial, final = 49.6205 49.6205 Force max component initial, final = 28.742 28.742 Final line search alpha, max atom move = 2.59223e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 68.55 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.33 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.000423 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640 3.7105657 3.7105657 5388.7907 5371.8709 5395.3028 5399.1983 3.7105657 0 1641 3.7105657 3.7105657 5388.7907 5371.8709 5395.3028 5399.1983 3.7105657 0 Loop time of 0.00266004 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71056570106 3.71056570106 3.71056570106 Force two-norm initial, final = 49.5984 49.5984 Force max component initial, final = 28.6909 28.6909 Final line search alpha, max atom move = 2.59685e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001796 | 0.001796 | 0.001796 | 0.0 | 67.52 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.67 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004146 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641 3.6949672 3.6949672 5384.9145 5374.6846 5393.1374 5386.9214 3.6949672 0 1642 3.6949672 3.6949672 5384.9145 5374.6846 5393.1374 5386.9214 3.6949672 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69496721902 3.69496721902 3.69496721902 Force two-norm initial, final = 49.5626 49.5626 Force max component initial, final = 28.6587 28.6587 Final line search alpha, max atom move = 2.59977e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 67.58 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.17 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004396 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642 3.677032 3.677032 5384.9846 5381.2379 5391.2145 5382.5013 3.677032 0 1643 3.677032 3.677032 5384.9846 5381.2379 5391.2145 5382.5013 3.677032 0 Loop time of 0.00335288 on 1 procs for 1 steps with 116 atoms 119.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67703201697 3.67703201697 3.67703201697 Force two-norm initial, final = 49.5633 49.5633 Force max component initial, final = 28.6484 28.6484 Final line search alpha, max atom move = 2.60069e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023253 | 0.0023253 | 0.0023253 | 0.0 | 69.35 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 8.30 Comm | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.43 Other | | 0.0005534 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643 3.6681792 3.6681792 5412.9767 5409.3118 5405.0464 5424.5717 3.6681792 0 1644 3.6681792 3.6681792 5412.9767 5409.3118 5405.0464 5424.5717 3.6681792 0 Loop time of 0.00448704 on 1 procs for 1 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 = 3.66817920985 3.66817920985 3.66817920985 Force two-norm initial, final = 49.8209 49.8209 Force max component initial, final = 28.8257 28.8257 Final line search alpha, max atom move = 2.5847e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030208 | 0.0030208 | 0.0030208 | 0.0 | 67.32 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 10.12 Comm | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007541 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644 3.6819509 3.6819509 5439.4837 5436.1336 5403.9974 5478.3201 3.6819509 0 1645 3.6819509 3.6819509 5439.4837 5436.1336 5403.9974 5478.3201 3.6819509 0 Loop time of 0.00401521 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 = 3.68195092497 3.68195092497 3.68195092497 Force two-norm initial, final = 50.0657 50.0657 Force max component initial, final = 29.1113 29.1113 Final line search alpha, max atom move = 2.55934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027883 | 0.0027883 | 0.0027883 | 0.0 | 69.44 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 6.95 Comm | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.36 Other | | 0.0007169 | | | 17.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645 3.7026603 3.7026603 5426.6096 5436.129 5365.4218 5478.2781 3.7026603 0 1646 3.7026603 3.7026603 5426.6096 5436.129 5365.4218 5478.2781 3.7026603 0 Loop time of 0.00280499 on 1 procs for 1 steps with 116 atoms 142.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70266032175 3.70266032175 3.70266032175 Force two-norm initial, final = 49.9482 49.9482 Force max component initial, final = 29.1111 29.1111 Final line search alpha, max atom move = 2.55936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 66.32 Neigh | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 12.55 Comm | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004222 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646 3.7116576 3.7116576 5378.6514 5417.2858 5301.6924 5416.976 3.7116576 0 1647 3.7116576 3.7116576 5378.6514 5417.2858 5301.6924 5416.976 3.7116576 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71165759544 3.71165759544 3.71165759544 Force two-norm initial, final = 49.5075 49.5075 Force max component initial, final = 28.787 28.787 Final line search alpha, max atom move = 2.58818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001858 | 0.001858 | 0.001858 | 0.0 | 68.26 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.32 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.000421 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647 3.7086653 3.7086653 5339.7221 5401.4884 5262.8205 5354.8576 3.7086653 0 1648 3.7086653 3.7086653 5339.7221 5401.4884 5262.8205 5354.8576 3.7086653 0 Loop time of 0.00354695 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70866527239 3.70866527239 3.70866527239 Force two-norm initial, final = 49.1495 49.1495 Force max component initial, final = 28.703 28.703 Final line search alpha, max atom move = 2.59575e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025024 | 0.0025024 | 0.0025024 | 0.0 | 70.55 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 7.90 Comm | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.38 Other | | 0.0005584 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648 3.712458 3.712458 5319.5161 5389.7186 5253.0955 5315.7343 3.712458 0 1649 3.712458 3.712458 5319.5161 5389.7186 5253.0955 5315.7343 3.712458 0 Loop time of 0.00318694 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71245796032 3.71245796032 3.71245796032 Force two-norm initial, final = 48.9634 48.9634 Force max component initial, final = 28.6405 28.6405 Final line search alpha, max atom move = 5.20283e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 64.77 Neigh | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 13.83 Comm | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.34 Other | | 0.0004869 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649 3.7353456 3.7353456 5324.585 5383.816 5269.5193 5320.4198 3.7353456 0 1650 3.7353456 3.7353456 5324.585 5383.816 5269.5193 5320.4198 3.7353456 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73534557711 3.73534557711 3.73534557711 Force two-norm initial, final = 49.0093 49.0093 Force max component initial, final = 28.6091 28.6091 Final line search alpha, max atom move = 2.60427e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 67.04 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.83 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004475 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650 3.7730347 3.7730347 5349.204 5383.4046 5300.3073 5363.9 3.7730347 0 1651 3.7730347 3.7730347 5349.204 5383.4046 5300.3073 5363.9 3.7730347 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77303466845 3.77303466845 3.77303466845 Force two-norm initial, final = 49.235 49.235 Force max component initial, final = 28.6069 28.6069 Final line search alpha, max atom move = 2.60447e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 67.96 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.25 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004227 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 1652 3.8111901 3.8111901 5370.3366 5381.5067 5320.845 5408.6582 3.8111901 0 Loop time of 0.00280213 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4296 49.4296 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 65.85 Neigh | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 12.56 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.49 Other | | 0.0004287 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 1653 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 Loop time of 0.00276923 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.459 49.459 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001884 | 0.001884 | 0.001884 | 0.0 | 68.03 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.32 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004263 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653 3.8275922 3.8275922 5355.522 5347.3865 5318.9105 5400.2688 3.8275922 0 1654 3.8275922 3.8275922 5355.522 5347.3865 5318.9105 5400.2688 3.8275922 0 Loop time of 0.00276113 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82759219263 3.82759219263 3.82759219263 Force two-norm initial, final = 49.293 49.293 Force max component initial, final = 28.6966 28.6966 Final line search alpha, max atom move = 2.59633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 66.44 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.58 Comm | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 6.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004361 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654 3.835653 3.835653 5328.6446 5309.8224 5294.1235 5381.9878 3.835653 0 1655 3.835653 3.835653 5328.6446 5309.8224 5294.1235 5381.9878 3.835653 0 Loop time of 0.00333381 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 = 3.83565299222 3.83565299222 3.83565299222 Force two-norm initial, final = 49.0459 49.0459 Force max component initial, final = 28.5994 28.5994 Final line search alpha, max atom move = 2.60515e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 68.91 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 8.88 Comm | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.31 Other | | 0.0005531 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655 3.8202046 3.8202046 5342.7375 5304.4702 5306.4123 5417.3299 3.8202046 0 1656 3.8202046 3.8202046 5342.7375 5304.4702 5306.4123 5417.3299 3.8202046 0 Loop time of 0.00445509 on 1 procs for 1 steps with 116 atoms 179.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8202046382 3.8202046382 3.8202046382 Force two-norm initial, final = 49.1768 49.1768 Force max component initial, final = 28.7872 28.7872 Final line search alpha, max atom move = 2.58816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029817 | 0.0029817 | 0.0029817 | 0.0 | 66.93 Neigh | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 10.05 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.30 Other | | 0.0007651 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656 3.7921877 3.7921877 5410.4733 5349.9911 5358.487 5522.9419 3.7921877 0 1657 3.7921877 3.7921877 5410.4733 5349.9911 5358.487 5522.9419 3.7921877 0 Loop time of 0.00344515 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 = 3.79218765535 3.79218765535 3.79218765535 Force two-norm initial, final = 49.8033 49.8033 Force max component initial, final = 29.3484 29.3484 Final line search alpha, max atom move = 2.53866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 65.25 Neigh | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 13.14 Comm | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.37 Other | | 0.0005388 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657 3.770725 3.770725 5455.0706 5381.2357 5385.5518 5598.4244 3.770725 0 1658 3.770725 3.770725 5455.0706 5381.2357 5385.5518 5598.4244 3.770725 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77072497749 3.77072497749 3.77072497749 Force two-norm initial, final = 50.2173 50.2173 Force max component initial, final = 29.7495 29.7495 Final line search alpha, max atom move = 2.50444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 69.02 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 9.98 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.41 Other | | 0.0004146 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658 3.7931916 3.7931916 5454.6665 5372.3772 5375.5197 5616.1026 3.7931916 0 1659 3.7931916 3.7931916 5454.6665 5372.3772 5375.5197 5616.1026 3.7931916 0 Loop time of 0.00275898 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79319158369 3.79319158369 3.79319158369 Force two-norm initial, final = 50.216 50.216 Force max component initial, final = 29.8435 29.8435 Final line search alpha, max atom move = 2.49655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 68.55 Neigh | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 10.31 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.000416 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659 3.8318439 3.8318439 5371.6885 5234.5015 5358.1375 5522.4266 3.8318439 0 1660 3.8318439 3.8318439 5371.6885 5234.5015 5358.1375 5522.4266 3.8318439 0 Loop time of 0.00262189 on 1 procs for 1 steps with 116 atoms 152.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83184385353 3.83184385353 3.83184385353 Force two-norm initial, final = 49.4529 49.4529 Force max component initial, final = 29.3457 29.3457 Final line search alpha, max atom move = 5.0778e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017793 | 0.0017793 | 0.0017793 | 0.0 | 67.86 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.61 Comm | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.34 Other | | 0.0004125 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660 3.847773 3.847773 5308.4591 5139.4623 5344.2126 5441.7023 3.847773 0 1661 3.847773 3.847773 5308.4591 5139.4623 5344.2126 5441.7023 3.847773 0 Loop time of 0.00264597 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84777303542 3.84777303542 3.84777303542 Force two-norm initial, final = 48.8726 48.8726 Force max component initial, final = 28.9167 28.9167 Final line search alpha, max atom move = 5.15313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 67.61 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.61 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004075 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661 3.8398477 3.8398477 5344.5656 5192.8739 5352.2237 5488.5993 3.8398477 0 1662 3.8398477 3.8398477 5344.5656 5192.8739 5352.2237 5488.5993 3.8398477 0 Loop time of 0.00396514 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 = 3.83984771927 3.83984771927 3.83984771927 Force two-norm initial, final = 49.2038 49.2038 Force max component initial, final = 29.1659 29.1659 Final line search alpha, max atom move = 5.1091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027277 | 0.0027277 | 0.0027277 | 0.0 | 68.79 Neigh | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 8.90 Comm | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.50 Other | | 0.0006456 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662 3.8077348 3.8077348 5436.5535 5339.4593 5371.7576 5598.4435 3.8077348 0 1663 3.8077348 3.8077348 5436.5535 5339.4593 5371.7576 5598.4435 3.8077348 0 Loop time of 0.00279999 on 1 procs for 1 steps with 116 atoms 142.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80773481977 3.80773481977 3.80773481977 Force two-norm initial, final = 50.0494 50.0494 Force max component initial, final = 29.7496 29.7496 Final line search alpha, max atom move = 2.50443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 67.35 Neigh | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 11.38 Comm | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.33 Other | | 0.0004168 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663 3.77179 3.77179 5468.8162 5399.0233 5386.4451 5620.9801 3.77179 0 1664 3.77179 3.77179 5468.8162 5399.0233 5386.4451 5620.9801 3.77179 0 Loop time of 0.00344491 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 = 3.77178999867 3.77178999867 3.77178999867 Force two-norm initial, final = 50.345 50.345 Force max component initial, final = 29.8694 29.8694 Final line search alpha, max atom move = 2.49439e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 69.06 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 8.74 Comm | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.48 Other | | 0.000551 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664 3.7833274 3.7833274 5431.3421 5365.551 5372.5697 5555.9056 3.7833274 0 1665 3.7833274 3.7833274 5431.3421 5365.551 5372.5697 5555.9056 3.7833274 0 Loop time of 0.00454497 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 = 3.78332744137 3.78332744137 3.78332744137 Force two-norm initial, final = 49.9967 49.9967 Force max component initial, final = 29.5236 29.5236 Final line search alpha, max atom move = 2.5236e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030689 | 0.0030689 | 0.0030689 | 0.0 | 67.52 Neigh | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 9.97 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007613 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665 3.8115282 3.8115282 5360.6371 5314.5682 5320.5509 5446.7921 3.8115282 0 1666 3.8115282 3.8115282 5360.6371 5314.5682 5320.5509 5446.7921 3.8115282 0 Loop time of 0.00444698 on 1 procs for 1 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 = 3.81152817152 3.81152817152 3.81152817152 Force two-norm initial, final = 49.3423 49.3423 Force max component initial, final = 28.9438 28.9438 Final line search alpha, max atom move = 2.57416e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029964 | 0.0029964 | 0.0029964 | 0.0 | 67.38 Neigh | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 10.27 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.43 Other | | 0.0007346 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666 3.832776 3.832776 5326.9866 5302.7653 5293.3188 5384.8758 3.832776 0 1667 3.832776 3.832776 5326.9866 5302.7653 5293.3188 5384.8758 3.832776 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83277603558 3.83277603558 3.83277603558 Force two-norm initial, final = 49.0309 49.0309 Force max component initial, final = 28.6148 28.6148 Final line search alpha, max atom move = 2.60375e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 67.52 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.53 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004294 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667 3.8328419 3.8328419 5343.9814 5333.2234 5307.9599 5390.761 3.8328419 0 1668 3.8328419 3.8328419 5343.9814 5333.2234 5307.9599 5390.761 3.8328419 0 Loop time of 0.00273585 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83284188166 3.83284188166 3.83284188166 Force two-norm initial, final = 49.1869 49.1869 Force max component initial, final = 28.646 28.646 Final line search alpha, max atom move = 2.60091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 67.61 Neigh | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 10.47 Comm | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 6.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004077 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668 3.8111901 3.8111901 5370.3366 5368.2622 5334.0894 5408.6582 3.8111901 0 1669 3.8111901 3.8111901 5370.3366 5368.2622 5334.0894 5408.6582 3.8111901 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4292 49.4292 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 67.68 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.35 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004423 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669 3.7772178 3.7772178 5372.883 5383.9124 5339.2252 5395.5114 3.7772178 0 1670 3.7772178 3.7772178 5372.883 5383.9124 5339.2252 5395.5114 3.7772178 0 Loop time of 0.00347519 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7772177732 3.7772177732 3.7772177732 Force two-norm initial, final = 49.4524 49.4524 Force max component initial, final = 28.6713 28.6713 Final line search alpha, max atom move = 2.59862e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024426 | 0.0024426 | 0.0024426 | 0.0 | 70.29 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 8.27 Comm | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.43 Other | | 0.0005419 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670 3.7422053 3.7422053 5364.1242 5392.8037 5326.3516 5373.2174 3.7422053 0 1671 3.7422053 3.7422053 5364.1242 5392.8037 5326.3516 5373.2174 3.7422053 0 Loop time of 0.0045979 on 1 procs for 1 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 = 3.74220529291 3.74220529291 3.74220529291 Force two-norm initial, final = 49.3719 49.3719 Force max component initial, final = 28.6569 28.6569 Final line search alpha, max atom move = 2.59993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030954 | 0.0030954 | 0.0030954 | 0.0 | 67.32 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 9.87 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.0007868 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671 3.7197557 3.7197557 5356.0422 5401.1901 5302.8202 5364.1163 3.7197557 0 1672 3.7197557 3.7197557 5356.0422 5401.1901 5302.8202 5364.1163 3.7197557 0 Loop time of 0.00394797 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 = 3.71975571549 3.71975571549 3.71975571549 Force two-norm initial, final = 49.2983 49.2983 Force max component initial, final = 28.7015 28.7015 Final line search alpha, max atom move = 2.59589e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 63.66 Neigh | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 14.56 Comm | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.28 Other | | 0.0006397 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672 3.7156183 3.7156183 5350.7687 5406.402 5276.0762 5369.8279 3.7156183 0 1673 3.7156183 3.7156183 5350.7687 5406.402 5276.0762 5369.8279 3.7156183 0 Loop time of 0.0042038 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 = 3.71561829456 3.71561829456 3.71561829456 Force two-norm initial, final = 49.2509 49.2509 Force max component initial, final = 28.7292 28.7292 Final line search alpha, max atom move = 2.59339e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027201 | 0.0027201 | 0.0027201 | 0.0 | 64.71 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 11.56 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.54 Other | | 0.0007341 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673 3.719563 3.719563 5354.0483 5407.8717 5268.6715 5385.6017 3.719563 0 1674 3.719563 3.719563 5354.0483 5407.8717 5268.6715 5385.6017 3.719563 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71956304564 3.71956304564 3.71956304564 Force two-norm initial, final = 49.2817 49.2817 Force max component initial, final = 28.737 28.737 Final line search alpha, max atom move = 2.59268e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 68.85 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.32 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.49 Other | | 0.0004098 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674 3.7159302 3.7159302 5371.2496 5411.7683 5291.2617 5410.7189 3.7159302 0 1675 3.7159302 3.7159302 5371.2496 5411.7683 5291.2617 5410.7189 3.7159302 0 Loop time of 0.00435591 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 = 3.71593022327 3.71593022327 3.71593022327 Force two-norm initial, final = 49.4396 49.4396 Force max component initial, final = 28.7577 28.7577 Final line search alpha, max atom move = 2.59082e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031686 | 0.0031686 | 0.0031686 | 0.0 | 72.74 Neigh | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 7.71 Comm | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 5.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.30 Other | | 0.0006194 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675 3.6996347 3.6996347 5398.5535 5417.539 5346.5127 5431.6087 3.6996347 0 1676 3.6996347 3.6996347 5398.5535 5417.539 5346.5127 5431.6087 3.6996347 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.699634679 3.699634679 3.699634679 Force two-norm initial, final = 49.6893 49.6893 Force max component initial, final = 28.8631 28.8631 Final line search alpha, max atom move = 2.58135e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 67.41 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.71 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004313 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676 3.6826772 3.6826772 5409.4573 5411.1286 5392.7955 5424.4478 3.6826772 0 1677 3.6826772 3.6826772 5409.4573 5411.1286 5392.7955 5424.4478 3.6826772 0 Loop time of 0.00270486 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6826772495 3.6826772495 3.6826772495 Force two-norm initial, final = 49.7886 49.7886 Force max component initial, final = 28.825 28.825 Final line search alpha, max atom move = 2.58476e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 68.00 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.27 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004125 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677 3.6810136 3.6810136 5399.7114 5393.505 5402.7198 5402.9095 3.6810136 0 1678 3.6810136 3.6810136 5399.7114 5393.505 5402.7198 5402.9095 3.6810136 0 Loop time of 0.00341797 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 = 3.68101357503 3.68101357503 3.68101357503 Force two-norm initial, final = 49.6988 49.6988 Force max component initial, final = 28.7106 28.7106 Final line search alpha, max atom move = 2.59506e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022888 | 0.0022888 | 0.0022888 | 0.0 | 66.96 Neigh | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 10.65 Comm | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.36 Other | | 0.0005586 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678 3.6987853 3.6987853 5385.0277 5376.0409 5389.0415 5390.0007 3.6987853 0 1679 3.6987853 3.6987853 5385.0277 5376.0409 5389.0415 5390.0007 3.6987853 0 Loop time of 0.00368404 on 1 procs for 1 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 = 3.69878527961 3.69878527961 3.69878527961 Force two-norm initial, final = 49.5637 49.5637 Force max component initial, final = 28.642 28.642 Final line search alpha, max atom move = 2.60128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025971 | 0.0025971 | 0.0025971 | 0.0 | 70.50 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 7.70 Comm | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.32 Other | | 0.000591 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679 3.7205123 3.7205123 5391.7178 5373.8978 5392.4758 5408.7798 3.7205123 0 1680 3.7205123 3.7205123 5391.7178 5373.8978 5392.4758 5408.7798 3.7205123 0 Loop time of 0.0031662 on 1 procs for 1 steps with 116 atoms 126.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72051231632 3.72051231632 3.72051231632 Force two-norm initial, final = 49.6254 49.6254 Force max component initial, final = 28.7418 28.7418 Final line search alpha, max atom move = 2.59225e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020683 | 0.0020683 | 0.0020683 | 0.0 | 65.32 Neigh | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 12.82 Comm | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.34 Other | | 0.0005026 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680 3.7322459 3.7322459 5394.859 5368.2618 5395.1489 5421.1664 3.7322459 0 1681 3.7322459 3.7322459 5394.859 5368.2618 5395.1489 5421.1664 3.7322459 0 Loop time of 0.00336313 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 = 3.73224592318 3.73224592318 3.73224592318 Force two-norm initial, final = 49.6545 49.6545 Force max component initial, final = 28.8076 28.8076 Final line search alpha, max atom move = 2.58632e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023572 | 0.0023572 | 0.0023572 | 0.0 | 70.09 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 8.29 Comm | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.42 Other | | 0.0005283 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681 3.7394393 3.7394393 5409.1767 5385.375 5397.8041 5444.3509 3.7394393 0 1682 3.7394393 3.7394393 5409.1767 5385.375 5397.8041 5444.3509 3.7394393 0 Loop time of 0.0045681 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 = 3.73943928864 3.73943928864 3.73943928864 Force two-norm initial, final = 49.7864 49.7864 Force max component initial, final = 28.9308 28.9308 Final line search alpha, max atom move = 2.57531e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030646 | 0.0030646 | 0.0030646 | 0.0 | 67.09 Neigh | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 10.40 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.000762 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682 3.7667238 3.7667238 5358.6315 5289.9741 5396.4928 5389.4274 3.7667238 0 1683 3.7667238 3.7667238 5358.6315 5289.9741 5396.4928 5389.4274 3.7667238 0 Loop time of 0.00289392 on 1 procs for 1 steps with 116 atoms 138.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76672381723 3.76672381723 3.76672381723 Force two-norm initial, final = 49.3227 49.3227 Force max component initial, final = 28.6765 28.6765 Final line search alpha, max atom move = 2.59815e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 65.41 Neigh | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 13.24 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.26 Other | | 0.0004382 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683 3.7927564 3.7927564 5315.7091 5214.3573 5394.9339 5337.8361 3.7927564 0 1684 3.7927564 3.7927564 5315.7091 5214.3573 5394.9339 5337.8361 3.7927564 0 Loop time of 0.00264311 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79275639324 3.79275639324 3.79275639324 Force two-norm initial, final = 48.9306 48.9306 Force max component initial, final = 28.6682 28.6682 Final line search alpha, max atom move = 5.1978e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 67.45 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 11.20 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0004077 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684 3.8088381 3.8088381 5358.3137 5284.2509 5397.8225 5392.8678 3.8088381 0 1685 3.8088381 3.8088381 5358.3137 5284.2509 5397.8225 5392.8678 3.8088381 0 Loop time of 0.00336885 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8088381056 3.8088381056 3.8088381056 Force two-norm initial, final = 49.3201 49.3201 Force max component initial, final = 28.6836 28.6836 Final line search alpha, max atom move = 2.59751e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002353 | 0.002353 | 0.002353 | 0.0 | 69.84 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 8.44 Comm | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.47 Other | | 0.0005405 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685 3.8111901 3.8111901 5370.3366 5303.7586 5398.5931 5408.6582 3.8111901 0 1686 3.8111901 3.8111901 5370.3366 5303.7586 5398.5931 5408.6582 3.8111901 0 Loop time of 0.00278902 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81119013932 3.81119013932 3.81119013932 Force two-norm initial, final = 49.4303 49.4303 Force max component initial, final = 28.7411 28.7411 Final line search alpha, max atom move = 2.59231e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 68.32 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.65 Comm | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004132 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686 3.7994695 3.7994695 5322.3001 5225.3689 5395.4771 5346.0543 3.7994695 0 1687 3.7994695 3.7994695 5322.3001 5225.3689 5395.4771 5346.0543 3.7994695 0 Loop time of 0.00262117 on 1 procs for 1 steps with 116 atoms 152.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79946945191 3.79946945191 3.79946945191 Force two-norm initial, final = 48.9907 48.9907 Force max component initial, final = 28.6711 28.6711 Final line search alpha, max atom move = 5.19728e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 67.77 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.64 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003979 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687 3.7762302 3.7762302 5333.4597 5245.3374 5395.4448 5359.5968 3.7762302 0 1688 3.7762302 3.7762302 5333.4597 5245.3374 5395.4448 5359.5968 3.7762302 0 Loop time of 0.00431514 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 = 3.77623015894 3.77623015894 3.77623015894 Force two-norm initial, final = 49.0926 49.0926 Force max component initial, final = 28.6709 28.6709 Final line search alpha, max atom move = 2.59865e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003 | 0.003 | 0.003 | 0.0 | 69.52 Neigh | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 7.92 Comm | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.27 Other | | 0.0007234 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688 3.7473753 3.7473753 5402.4428 5370.5829 5397.9877 5438.7578 3.7473753 0 1689 3.7473753 3.7473753 5402.4428 5370.5829 5397.9877 5438.7578 3.7473753 0 Loop time of 0.00279284 on 1 procs for 1 steps with 116 atoms 143.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74737531862 3.74737531862 3.74737531862 Force two-norm initial, final = 49.7246 49.7246 Force max component initial, final = 28.9011 28.9011 Final line search alpha, max atom move = 2.57796e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 66.36 Neigh | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 12.21 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.39 Other | | 0.0004313 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689 3.7324517 3.7324517 5391.4962 5359.5937 5395.6498 5419.2451 3.7324517 0 1690 3.7324517 3.7324517 5391.4962 5359.5937 5395.6498 5419.2451 3.7324517 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245167801 3.73245167801 3.73245167801 Force two-norm initial, final = 49.6237 49.6237 Force max component initial, final = 28.7974 28.7974 Final line search alpha, max atom move = 2.58724e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 68.87 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.29 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004048 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690 3.7259964 3.7259964 5393.2264 5372.4612 5393.4658 5413.7523 3.7259964 0 1691 3.7259964 3.7259964 5393.2264 5372.4612 5393.4658 5413.7523 3.7259964 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72599644159 3.72599644159 3.72599644159 Force two-norm initial, final = 49.6393 49.6393 Force max component initial, final = 28.7682 28.7682 Final line search alpha, max atom move = 2.58987e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 67.93 Neigh | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 11.15 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004137 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691 3.7065664 3.7065664 5387.4067 5375.6211 5390.1814 5396.4177 3.7065664 0 1692 3.7065664 3.7065664 5387.4067 5375.6211 5390.1814 5396.4177 3.7065664 0 Loop time of 0.00332212 on 1 procs for 1 steps with 116 atoms 120.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70656637195 3.70656637195 3.70656637195 Force two-norm initial, final = 49.5856 49.5856 Force max component initial, final = 28.6761 28.6761 Final line search alpha, max atom move = 2.59819e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 69.91 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 8.25 Comm | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.35 Other | | 0.0005403 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692 3.6847746 3.6847746 5392.178 5385.4776 5397.0211 5394.0354 3.6847746 0 1693 3.6847746 3.6847746 5392.178 5385.4776 5397.0211 5394.0354 3.6847746 0 Loop time of 0.00454307 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 = 3.68477460275 3.68477460275 3.68477460275 Force two-norm initial, final = 49.6295 49.6295 Force max component initial, final = 28.6793 28.6793 Final line search alpha, max atom move = 2.59789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030587 | 0.0030587 | 0.0030587 | 0.0 | 67.33 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 9.57 Comm | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.000788 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693 3.680096 3.680096 5408.1239 5406.1754 5400.3444 5417.8518 3.680096 0 1694 3.680096 3.680096 5408.1239 5406.1754 5400.3444 5417.8518 3.680096 0 Loop time of 0.00281906 on 1 procs for 1 steps with 116 atoms 141.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68009598038 3.68009598038 3.68009598038 Force two-norm initial, final = 49.7762 49.7762 Force max component initial, final = 28.79 28.79 Final line search alpha, max atom move = 2.58791e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 66.08 Neigh | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 12.35 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.000433 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694 3.6930256 3.6930256 5406.0703 5417.9718 5365.8307 5434.4086 3.6930256 0 1695 3.6930256 3.6930256 5406.0703 5417.9718 5365.8307 5434.4086 3.6930256 0 Loop time of 0.003685 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 = 3.69302560084 3.69302560084 3.69302560084 Force two-norm initial, final = 49.758 49.758 Force max component initial, final = 28.878 28.878 Final line search alpha, max atom move = 2.58002e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 70.02 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 7.46 Comm | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.45 Other | | 0.0005984 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695 3.7116576 3.7116576 5378.6514 5413.113 5305.8651 5416.976 3.7116576 0 1696 3.7116576 3.7116576 5378.6514 5413.113 5305.8651 5416.976 3.7116576 0 Loop time of 0.00329995 on 1 procs for 1 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 = 3.71165759544 3.71165759544 3.71165759544 Force two-norm initial, final = 49.5072 49.5072 Force max component initial, final = 28.7853 28.7853 Final line search alpha, max atom move = 2.58832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 65.36 Neigh | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 13.39 Comm | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.35 Other | | 0.0005026 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696 3.7198428 3.7198428 5359.1558 5409.378 5272.8154 5395.274 3.7198428 0 1697 3.7198428 3.7198428 5359.1558 5409.378 5272.8154 5395.274 3.7198428 0 Loop time of 0.00346589 on 1 procs for 1 steps with 116 atoms 115.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71984281604 3.71984281604 3.71984281604 Force two-norm initial, final = 49.3287 49.3287 Force max component initial, final = 28.745 28.745 Final line search alpha, max atom move = 2.59196e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 68.62 Neigh | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 8.63 Comm | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.34 Other | | 0.0005872 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697 3.7168177 3.7168177 5350.4118 5406.8181 5270.9375 5373.4796 3.7168177 0 1698 3.7168177 3.7168177 5350.4118 5406.8181 5270.9375 5373.4796 3.7168177 0 Loop time of 0.00457001 on 1 procs for 1 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 = 3.71681771251 3.71681771251 3.71681771251 Force two-norm initial, final = 49.2479 49.2479 Force max component initial, final = 28.7314 28.7314 Final line search alpha, max atom move = 2.59319e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030723 | 0.0030723 | 0.0030723 | 0.0 | 67.23 Neigh | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 9.89 Comm | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.43 Other | | 0.0007603 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698 3.7165367 3.7165367 5354.1955 5403.8388 5293.1939 5365.5539 3.7165367 0 1699 3.7165367 3.7165367 5354.1955 5403.8388 5293.1939 5365.5539 3.7165367 0 Loop time of 0.0028429 on 1 procs for 1 steps with 116 atoms 140.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71653667829 3.71653667829 3.71653667829 Force two-norm initial, final = 49.2817 49.2817 Force max component initial, final = 28.7155 28.7155 Final line search alpha, max atom move = 2.59462e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 66.93 Neigh | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 11.64 Comm | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.76 Other | | 0.0004191 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699 3.732711 3.732711 5360.5163 5395.3522 5319.2989 5366.8978 3.732711 0 1700 3.732711 3.732711 5360.5163 5395.3522 5319.2989 5366.8978 3.732711 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73271104404 3.73271104404 3.73271104404 Force two-norm initial, final = 49.3389 49.3389 Force max component initial, final = 28.6704 28.6704 Final line search alpha, max atom move = 2.5987e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001842 | 0.001842 | 0.001842 | 0.0 | 67.92 Neigh | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 10.07 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004361 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700 3.7649978 3.7649978 5370.7805 5387.2832 5336.7949 5388.2634 3.7649978 0 1701 3.7649978 3.7649978 5370.7805 5387.2832 5336.7949 5388.2634 3.7649978 0 Loop time of 0.00276303 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7649977656 3.7649977656 3.7649977656 Force two-norm initial, final = 49.433 49.433 Force max component initial, final = 28.6328 28.6328 Final line search alpha, max atom move = 2.60212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 68.45 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.67 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.000416 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 1702 3.8007487 3.8007487 5373.5878 5375.2556 5338.1182 5407.3898 3.8007487 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.459 49.459 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 67.98 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.29 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004318 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 1703 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.3174 49.3174 Force max component initial, final = 28.5962 28.5962 Final line search alpha, max atom move = 2.60545e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018635 | 0.0018635 | 0.0018635 | 0.0 | 67.89 Neigh | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 10.83 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.0004139 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703 3.8120782 3.8120782 5329.4287 5328.8765 5298.4875 5360.9219 3.8120782 0 1704 3.8120782 3.8120782 5329.4287 5328.8765 5298.4875 5360.9219 3.8120782 0 Loop time of 0.0027349 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8120782292 3.8120782292 3.8120782292 Force two-norm initial, final = 49.0525 49.0525 Force max component initial, final = 28.4875 28.4875 Final line search alpha, max atom move = 2.61539e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 68.54 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.57 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004067 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704 3.8208337 3.8208337 5327.5503 5312.1313 5294.736 5375.7838 3.8208337 0 1705 3.8208337 3.8208337 5327.5503 5312.1313 5294.736 5375.7838 3.8208337 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82083374875 3.82083374875 3.82083374875 Force two-norm initial, final = 49.0357 49.0357 Force max component initial, final = 28.5664 28.5664 Final line search alpha, max atom move = 2.60816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 68.77 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.29 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004177 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705 3.80443 3.80443 5369.093 5332.0497 5333.1871 5442.0423 3.80443 0 1706 3.80443 3.80443 5369.093 5332.0497 5333.1871 5442.0423 3.80443 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80442999869 3.80442999869 3.80442999869 Force two-norm initial, final = 49.4193 49.4193 Force max component initial, final = 28.9185 28.9185 Final line search alpha, max atom move = 2.5764e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 67.60 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.57 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004313 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706 3.7721631 3.7721631 5425.6526 5370.4545 5379.2802 5527.2232 3.7721631 0 1707 3.7721631 3.7721631 5425.6526 5370.4545 5379.2802 5527.2232 3.7721631 0 Loop time of 0.0029819 on 1 procs for 1 steps with 116 atoms 134.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77216307286 3.77216307286 3.77216307286 Force two-norm initial, final = 49.942 49.942 Force max component initial, final = 29.3712 29.3712 Final line search alpha, max atom move = 2.5367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020776 | 0.0020776 | 0.0020776 | 0.0 | 69.67 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 9.26 Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.30 Other | | 0.0004458 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707 3.755489 3.755489 5446.6201 5386.96 5382.7662 5570.1339 3.755489 0 1708 3.755489 3.755489 5446.6201 5386.96 5382.7662 5570.1339 3.755489 0 Loop time of 0.00422215 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 = 3.75548895357 3.75548895357 3.75548895357 Force two-norm initial, final = 50.1372 50.1372 Force max component initial, final = 29.5992 29.5992 Final line search alpha, max atom move = 2.51716e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028224 | 0.0028224 | 0.0028224 | 0.0 | 66.85 Neigh | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 11.06 Comm | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.34 Other | | 0.0006909 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708 3.7907967 3.7907967 5434.1619 5356.9785 5374.2775 5571.2296 3.7907967 0 1709 3.7907967 3.7907967 5434.1619 5356.9785 5374.2775 5571.2296 3.7907967 0 Loop time of 0.00283623 on 1 procs for 1 steps with 116 atoms 141.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79079670202 3.79079670202 3.79079670202 Force two-norm initial, final = 50.0241 50.0241 Force max component initial, final = 29.605 29.605 Final line search alpha, max atom move = 2.51666e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 66.03 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.15 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.50 Other | | 0.0005074 | | | 17.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709 3.8281287 3.8281287 5355.1151 5225.4564 5359.6713 5480.2174 3.8281287 0 1710 3.8281287 3.8281287 5355.1151 5225.4564 5359.6713 5480.2174 3.8281287 0 Loop time of 0.00264215 on 1 procs for 1 steps with 116 atoms 151.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8281287314 3.8281287314 3.8281287314 Force two-norm initial, final = 49.2977 49.2977 Force max component initial, final = 29.1214 29.1214 Final line search alpha, max atom move = 5.11691e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 67.25 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.94 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004165 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710 3.8429056 3.8429056 5316.1924 5167.6111 5351.739 5429.2272 3.8429056 0 1711 3.8429056 3.8429056 5316.1924 5167.6111 5351.739 5429.2272 3.8429056 0 Loop time of 0.00303507 on 1 procs for 1 steps with 116 atoms 131.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84290557547 3.84290557547 3.84290557547 Force two-norm initial, final = 48.9405 48.9405 Force max component initial, final = 28.8504 28.8504 Final line search alpha, max atom move = 5.16497e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 63.98 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 14.76 Comm | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.33 Other | | 0.0004594 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711 3.835564 3.835564 5336.2885 5196.6937 5355.9221 5456.2496 3.835564 0 1712 3.835564 3.835564 5336.2885 5196.6937 5355.9221 5456.2496 3.835564 0 Loop time of 0.00270391 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83556398436 3.83556398436 3.83556398436 Force two-norm initial, final = 49.1249 49.1249 Force max component initial, final = 28.994 28.994 Final line search alpha, max atom move = 5.13939e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001826 | 0.001826 | 0.001826 | 0.0 | 67.53 Neigh | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 11.00 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004251 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 37.4052 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 : 1712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712 3.8054351 3.8054351 5411.6007 5317.1708 5370.2219 5547.4093 3.8054351 0 1713 3.8054351 3.8054351 5411.6007 5317.1708 5370.2219 5547.4093 3.8054351 0 Loop time of 0.00281382 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80543511415 3.80543511415 3.80543511415 Force two-norm initial, final = 49.8166 49.8166 Force max component initial, final = 29.4785 29.4785 Final line search alpha, max atom move = 2.52747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 68.63 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.10 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.36 Other | | 0.0004385 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713 3.7628935 3.7628935 5444.0026 5384.9757 5373.9094 5573.1228 3.7628935 0 1714 3.7628935 3.7628935 5444.0026 5384.9757 5373.9094 5573.1228 3.7628935 0 Loop time of 0.00307989 on 1 procs for 1 steps with 116 atoms 129.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76289346657 3.76289346657 3.76289346657 Force two-norm initial, final = 50.1137 50.1137 Force max component initial, final = 29.6151 29.6151 Final line search alpha, max atom move = 2.51581e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 69.97 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 9.06 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.33 Other | | 0.0004649 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714 3.762994 3.762994 5435.1563 5375.9352 5385.0305 5544.5032 3.762994 0 1715 3.762994 3.762994 5435.1563 5375.9352 5385.0305 5544.5032 3.762994 0 Loop time of 0.00454307 on 1 procs for 1 steps with 116 atoms 176.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76299400391 3.76299400391 3.76299400391 Force two-norm initial, final = 50.0302 50.0302 Force max component initial, final = 29.463 29.463 Final line search alpha, max atom move = 2.52879e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030754 | 0.0030754 | 0.0030754 | 0.0 | 67.69 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 9.99 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.68 Other | | 0.0007422 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715 3.7942078 3.7942078 5392.2794 5348.0042 5353.1645 5475.6696 3.7942078 0 1716 3.7942078 3.7942078 5392.2794 5348.0042 5353.1645 5475.6696 3.7942078 0 Loop time of 0.00455904 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 = 3.79420782624 3.79420782624 3.79420782624 Force two-norm initial, final = 49.6334 49.6334 Force max component initial, final = 29.0972 29.0972 Final line search alpha, max atom move = 2.56058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030208 | 0.0030208 | 0.0030208 | 0.0 | 66.26 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 9.96 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0008204 | | | 17.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716 3.8182447 3.8182447 5336.0209 5313.6746 5302.6482 5391.74 3.8182447 0 1717 3.8182447 3.8182447 5336.0209 5313.6746 5302.6482 5391.74 3.8182447 0 Loop time of 0.00279284 on 1 procs for 1 steps with 116 atoms 143.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81824466007 3.81824466007 3.81824466007 Force two-norm initial, final = 49.1139 49.1139 Force max component initial, final = 28.6512 28.6512 Final line search alpha, max atom move = 2.60044e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 66.10 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.27 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 6.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.69 Other | | 0.0004644 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717 3.8173767 3.8173767 5324.3299 5320.046 5292.7405 5360.2031 3.8173767 0 1718 3.8173767 3.8173767 5324.3299 5320.046 5292.7405 5360.2031 3.8173767 0 Loop time of 0.00284696 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0057 49.0057 Force max component initial, final = 28.4837 28.4837 Final line search alpha, max atom move = 2.61574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001945 | 0.001945 | 0.001945 | 0.0 | 68.32 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.36 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.47 Other | | 0.0004282 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718 3.7962173 3.7962173 5349.6321 5352.3816 5320.7571 5375.7576 3.7962173 0 1719 3.7962173 3.7962173 5349.6321 5352.3816 5320.7571 5375.7576 3.7962173 0 Loop time of 0.00277114 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79621725089 3.79621725089 3.79621725089 Force two-norm initial, final = 49.2383 49.2383 Force max component initial, final = 28.5663 28.5663 Final line search alpha, max atom move = 2.60817e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 68.93 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.29 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004151 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719 3.7649978 3.7649978 5370.7805 5378.5743 5345.5038 5388.2634 3.7649978 0 1720 3.7649978 3.7649978 5370.7805 5378.5743 5345.5038 5388.2634 3.7649978 0 Loop time of 0.00276613 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7649977656 3.7649977656 3.7649977656 Force two-norm initial, final = 49.4328 49.4328 Force max component initial, final = 28.6328 28.6328 Final line search alpha, max atom move = 2.60212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 67.29 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.26 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.80 Other | | 0.0004487 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720 3.7362595 3.7362595 5383.3078 5399.119 5352.8546 5397.9498 3.7362595 0 1721 3.7362595 3.7362595 5383.3078 5399.119 5352.8546 5397.9498 3.7362595 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73625947135 3.73625947135 3.73625947135 Force two-norm initial, final = 49.5482 49.5482 Force max component initial, final = 28.6905 28.6905 Final line search alpha, max atom move = 2.59689e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 67.84 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.31 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 6.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004189 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721 3.7223339 3.7223339 5392.1114 5415.6615 5343.875 5416.7976 3.7223339 0 1722 3.7223339 3.7223339 5392.1114 5415.6615 5343.875 5416.7976 3.7223339 0 Loop time of 0.00416303 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 = 3.72233389231 3.72233389231 3.72233389231 Force two-norm initial, final = 49.6298 49.6298 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028408 | 0.0028408 | 0.0028408 | 0.0 | 68.24 Neigh | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 9.56 Comm | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.32 Other | | 0.0006893 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722 3.723487 3.723487 5389.0815 5421.46 5321.2931 5424.4913 3.723487 0 1723 3.723487 3.723487 5389.0815 5421.46 5321.2931 5424.4913 3.723487 0 Loop time of 0.00436497 on 1 procs for 1 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 = 3.72348702246 3.72348702246 3.72348702246 Force two-norm initial, final = 49.6029 49.6029 Force max component initial, final = 28.8253 28.8253 Final line search alpha, max atom move = 2.58474e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029054 | 0.0029054 | 0.0029054 | 0.0 | 66.56 Neigh | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 9.90 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.48 Other | | 0.0007582 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723 3.7267791 3.7267791 5370.9041 5414.7426 5287.897 5410.0729 3.7267791 0 1724 3.7267791 3.7267791 5370.9041 5414.7426 5287.897 5410.0729 3.7267791 0 Loop time of 0.00442505 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 = 3.72677912914 3.72677912914 3.72677912914 Force two-norm initial, final = 49.4366 49.4366 Force max component initial, final = 28.7735 28.7735 Final line search alpha, max atom move = 2.58939e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030158 | 0.0030158 | 0.0030158 | 0.0 | 68.15 Neigh | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 9.69 Comm | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.000726 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724 3.719563 3.719563 5354.0483 5402.6163 5273.927 5385.6017 3.719563 0 1725 3.719563 3.719563 5354.0483 5402.6163 5273.927 5385.6017 3.719563 0 Loop time of 0.00449085 on 1 procs for 1 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 = 3.71956304564 3.71956304564 3.71956304564 Force two-norm initial, final = 49.2813 49.2813 Force max component initial, final = 28.709 28.709 Final line search alpha, max atom move = 2.5952e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029824 | 0.0029824 | 0.0029824 | 0.0 | 66.41 Neigh | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 10.02 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0008013 | | | 17.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725 3.7049767 3.7049767 5352.0875 5391.988 5294.2958 5369.9786 3.7049767 0 1726 3.7049767 3.7049767 5352.0875 5391.988 5294.2958 5369.9786 3.7049767 0 Loop time of 0.00386095 on 1 procs for 1 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 = 3.70497665286 3.70497665286 3.70497665286 Force two-norm initial, final = 49.262 49.262 Force max component initial, final = 28.6526 28.6526 Final line search alpha, max atom move = 2.60032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 66.07 Neigh | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 12.18 Comm | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.42 Other | | 0.0006163 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726 3.694836 3.694836 5372.99 5389.1456 5350.9918 5378.8327 3.694836 0 1727 3.694836 3.694836 5372.99 5389.1456 5350.9918 5378.8327 3.694836 0 Loop time of 0.00273514 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69483596422 3.69483596422 3.69483596422 Force two-norm initial, final = 49.4531 49.4531 Force max component initial, final = 28.6375 28.6375 Final line search alpha, max atom move = 2.60169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 68.42 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.28 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004103 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727 3.6955778 3.6955778 5393.6465 5389.9181 5392.6634 5398.358 3.6955778 0 1728 3.6955778 3.6955778 5393.6465 5389.9181 5392.6634 5398.358 3.6955778 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69557775719 3.69557775719 3.69557775719 Force two-norm initial, final = 49.643 49.643 Force max component initial, final = 28.6864 28.6864 Final line search alpha, max atom move = 2.59725e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018735 | 0.0018735 | 0.0018735 | 0.0 | 68.32 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.35 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004213 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728 3.7087229 3.7087229 5397.16 5384.3201 5395.8007 5411.3592 3.7087229 0 1729 3.7087229 3.7087229 5397.16 5384.3201 5395.8007 5411.3592 3.7087229 0 Loop time of 0.00277901 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70872288789 3.70872288789 3.70872288789 Force two-norm initial, final = 49.6754 49.6754 Force max component initial, final = 28.7555 28.7555 Final line search alpha, max atom move = 2.59101e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 67.66 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.33 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004482 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729 3.7322459 3.7322459 5394.859 5374.5322 5388.8785 5421.1664 3.7322459 0 1730 3.7322459 3.7322459 5394.859 5374.5322 5388.8785 5421.1664 3.7322459 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224592318 3.73224592318 3.73224592318 Force two-norm initial, final = 49.6544 49.6544 Force max component initial, final = 28.8076 28.8076 Final line search alpha, max atom move = 2.58632e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 67.91 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.48 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.000421 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730 3.745311 3.745311 5397.7629 5367.6926 5391.8198 5433.7764 3.745311 0 1731 3.745311 3.745311 5397.7629 5367.6926 5391.8198 5433.7764 3.745311 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74531097611 3.74531097611 3.74531097611 Force two-norm initial, final = 49.6815 49.6815 Force max component initial, final = 28.8746 28.8746 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 68.63 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.48 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004103 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731 3.7505348 3.7505348 5413.129 5385.1683 5394.9649 5459.2537 3.7505348 0 1732 3.7505348 3.7505348 5413.129 5385.1683 5394.9649 5459.2537 3.7505348 0 Loop time of 0.00276899 on 1 procs for 1 steps with 116 atoms 144.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75053479881 3.75053479881 3.75053479881 Force two-norm initial, final = 49.8232 49.8232 Force max component initial, final = 29.01 29.01 Final line search alpha, max atom move = 2.56828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 67.75 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.47 Comm | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 5.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004501 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732 3.7797664 3.7797664 5374.5767 5309.3986 5393.9898 5420.3418 3.7797664 0 1733 3.7797664 3.7797664 5374.5767 5309.3986 5393.9898 5420.3418 3.7797664 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77976637967 3.77976637967 3.77976637967 Force two-norm initial, final = 49.4694 49.4694 Force max component initial, final = 28.8032 28.8032 Final line search alpha, max atom move = 2.58672e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 67.00 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.24 Comm | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004449 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733 3.8098623 3.8098623 5321.5057 5216.4746 5391.2127 5356.8299 3.8098623 0 1734 3.8098623 3.8098623 5321.5057 5216.4746 5391.2127 5356.8299 3.8098623 0 Loop time of 0.00263596 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80986233914 3.80986233914 3.80986233914 Force two-norm initial, final = 48.9839 48.9839 Force max component initial, final = 28.6484 28.6484 Final line search alpha, max atom move = 5.20139e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001806 | 0.001806 | 0.001806 | 0.0 | 68.51 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.59 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0003922 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734 3.8275922 3.8275922 5355.522 5272.2068 5394.0902 5400.2688 3.8275922 0 1735 3.8275922 3.8275922 5355.522 5272.2068 5394.0902 5400.2688 3.8275922 0 Loop time of 0.00269985 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82759219263 3.82759219263 3.82759219263 Force two-norm initial, final = 49.295 49.295 Force max component initial, final = 28.6966 28.6966 Final line search alpha, max atom move = 2.59633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 68.20 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.74 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.0004025 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735 3.8301271 3.8301271 5367.6248 5291.8713 5395.0354 5415.9676 3.8301271 0 1736 3.8301271 3.8301271 5367.6248 5291.8713 5395.0354 5415.9676 3.8301271 0 Loop time of 0.00272822 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83012705278 3.83012705278 3.83012705278 Force two-norm initial, final = 49.406 49.406 Force max component initial, final = 28.78 28.78 Final line search alpha, max atom move = 2.58881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 67.87 Neigh | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 11.00 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.000416 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736 3.8173767 3.8173767 5324.3299 5221.2013 5391.5852 5360.2031 3.8173767 0 1737 3.8173767 3.8173767 5324.3299 5221.2013 5391.5852 5360.2031 3.8173767 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81737673478 3.81737673478 3.81737673478 Force two-norm initial, final = 49.0097 49.0097 Force max component initial, final = 28.6504 28.6504 Final line search alpha, max atom move = 5.20103e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001821 | 0.001821 | 0.001821 | 0.0 | 67.57 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 10.40 Comm | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004437 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737 3.7909041 3.7909041 5346.8839 5260.3832 5392.4728 5387.7957 3.7909041 0 1738 3.7909041 3.7909041 5346.8839 5260.3832 5392.4728 5387.7957 3.7909041 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79090411539 3.79090411539 3.79090411539 Force two-norm initial, final = 49.2158 49.2158 Force max component initial, final = 28.6551 28.6551 Final line search alpha, max atom move = 2.60009e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 68.59 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.66 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.59 Other | | 0.0004058 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738 3.7583597 3.7583597 5410.297 5376.8214 5395.386 5458.6836 3.7583597 0 1739 3.7583597 3.7583597 5410.297 5376.8214 5395.386 5458.6836 3.7583597 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75835968314 3.75835968314 3.75835968314 Force two-norm initial, final = 49.7973 49.7973 Force max component initial, final = 29.007 29.007 Final line search alpha, max atom move = 2.56855e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 67.82 Neigh | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 10.93 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004172 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739 3.7456572 3.7456572 5397.479 5364.0682 5392.5716 5435.7973 3.7456572 0 1740 3.7456572 3.7456572 5397.479 5364.0682 5392.5716 5435.7973 3.7456572 0 Loop time of 0.00265312 on 1 procs for 1 steps with 116 atoms 150.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74565723807 3.74565723807 3.74565723807 Force two-norm initial, final = 49.679 49.679 Force max component initial, final = 28.8854 28.8854 Final line search alpha, max atom move = 2.57936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 68.23 Neigh | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 10.42 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.0004113 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740 3.7384866 3.7384866 5396.4196 5372.8457 5389.9858 5426.4273 3.7384866 0 1741 3.7384866 3.7384866 5396.4196 5372.8457 5389.9858 5426.4273 3.7384866 0 Loop time of 0.00353694 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 = 3.7384865978 3.7384865978 3.7384865978 Force two-norm initial, final = 49.6689 49.6689 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 68.79 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 7.81 Comm | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.32 Other | | 0.0006044 | | | 17.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741 3.7160198 3.7160198 5391.1832 5377.549 5387.1888 5408.8119 3.7160198 0 1742 3.7160198 3.7160198 5391.1832 5377.549 5387.1888 5408.8119 3.7160198 0 Loop time of 0.00304914 on 1 procs for 1 steps with 116 atoms 131.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71601982051 3.71601982051 3.71601982051 Force two-norm initial, final = 49.6204 49.6204 Force max component initial, final = 28.742 28.742 Final line search alpha, max atom move = 2.59223e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 66.24 Neigh | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 12.57 Comm | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.26 Other | | 0.0004601 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742 3.6985283 3.6985283 5396.7932 5389.0248 5398.1459 5403.2087 3.6985283 0 1743 3.6985283 3.6985283 5396.7932 5389.0248 5398.1459 5403.2087 3.6985283 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69852833654 3.69852833654 3.69852833654 Force two-norm initial, final = 49.6719 49.6719 Force max component initial, final = 28.7122 28.7122 Final line search alpha, max atom move = 2.59492e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 68.74 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.29 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004206 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743 3.6937892 3.6937892 5381.5801 5389.8409 5368.9008 5385.9984 3.6937892 0 1744 3.6937892 3.6937892 5381.5801 5389.8409 5368.9008 5385.9984 3.6937892 0 Loop time of 0.00275397 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69378921794 3.69378921794 3.69378921794 Force two-norm initial, final = 49.532 49.532 Force max component initial, final = 28.6411 28.6411 Final line search alpha, max atom move = 2.60136e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 67.99 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.27 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004311 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744 3.7005313 3.7005313 5356.0176 5389.5081 5309.5747 5368.9701 3.7005313 0 1745 3.7005313 3.7005313 5356.0176 5389.5081 5309.5747 5368.9701 3.7005313 0 Loop time of 0.00274587 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70053134086 3.70053134086 3.70053134086 Force two-norm initial, final = 49.2976 49.2976 Force max component initial, final = 28.6394 28.6394 Final line search alpha, max atom move = 2.60152e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 68.06 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.34 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004289 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745 3.7149554 3.7149554 5351.1848 5398.6014 5276.623 5378.33 3.7149554 0 1746 3.7149554 3.7149554 5351.1848 5398.6014 5276.623 5378.33 3.7149554 0 Loop time of 0.00275207 on 1 procs for 1 steps with 116 atoms 145.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71495540728 3.71495540728 3.71495540728 Force two-norm initial, final = 49.2546 49.2546 Force max component initial, final = 28.6877 28.6877 Final line search alpha, max atom move = 2.59713e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 67.02 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.21 Comm | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 6.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004508 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746 3.7257599 3.7257599 5365.0098 5411.2373 5280.3414 5403.4506 3.7257599 0 1747 3.7257599 3.7257599 5365.0098 5411.2373 5280.3414 5403.4506 3.7257599 0 Loop time of 0.00395894 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 = 3.72575990757 3.72575990757 3.72575990757 Force two-norm initial, final = 49.3825 49.3825 Force max component initial, final = 28.7548 28.7548 Final line search alpha, max atom move = 2.59107e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027561 | 0.0027561 | 0.0027561 | 0.0 | 69.62 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 6.90 Comm | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.48 Other | | 0.0006967 | | | 17.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747 3.7251029 3.7251029 5383.7815 5420.105 5310.3287 5420.9107 3.7251029 0 1748 3.7251029 3.7251029 5383.7815 5420.105 5310.3287 5420.9107 3.7251029 0 Loop time of 0.0044651 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 = 3.72510294574 3.72510294574 3.72510294574 Force two-norm initial, final = 49.5545 49.5545 Force max component initial, final = 28.8063 28.8063 Final line search alpha, max atom move = 2.58645e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029597 | 0.0029597 | 0.0029597 | 0.0 | 66.29 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 10.05 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.46 Other | | 0.0007885 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748 3.7215558 3.7215558 5393.3125 5419.3806 5338.0293 5422.5276 3.7215558 0 1749 3.7215558 3.7215558 5393.3125 5419.3806 5338.0293 5422.5276 3.7215558 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72155584922 3.72155584922 3.72155584922 Force two-norm initial, final = 49.6412 49.6412 Force max component initial, final = 28.8148 28.8148 Final line search alpha, max atom move = 2.58567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 68.08 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.51 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004232 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749 3.7296248 3.7296248 5386.671 5405.1023 5351.5506 5403.3601 3.7296248 0 1750 3.7296248 3.7296248 5386.671 5405.1023 5351.5506 5403.3601 3.7296248 0 Loop time of 0.0027318 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72962484648 3.72962484648 3.72962484648 Force two-norm initial, final = 49.5793 49.5793 Force max component initial, final = 28.7222 28.7222 Final line search alpha, max atom move = 2.59401e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 67.71 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 10.83 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004246 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750 3.7544419 3.7544419 5375.8485 5386.023 5349.8891 5391.6332 3.7544419 0 1751 3.7544419 3.7544419 5375.8485 5386.023 5349.8891 5391.6332 3.7544419 0 Loop time of 0.00433993 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 = 3.75444188932 3.75444188932 3.75444188932 Force two-norm initial, final = 49.4794 49.4794 Force max component initial, final = 28.6507 28.6507 Final line search alpha, max atom move = 2.60049e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 69.77 Neigh | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 7.75 Comm | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.42 Other | | 0.0007234 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 1752 3.7863959 3.7863959 5358.233 5362.2598 5331.0615 5381.3777 3.7863959 0 Loop time of 0.00297904 on 1 procs for 1 steps with 116 atoms 134.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78639593879 3.78639593879 3.78639593879 Force two-norm initial, final = 49.3174 49.3174 Force max component initial, final = 28.5962 28.5962 Final line search alpha, max atom move = 2.60545e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 64.87 Neigh | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 13.09 Comm | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.50 Other | | 0.0004714 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 1753 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 Loop time of 0.00279403 on 1 procs for 1 steps with 116 atoms 143.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.0415 49.0415 Force max component initial, final = 28.3955 28.3955 Final line search alpha, max atom move = 2.62386e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 68.19 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.44 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004289 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753 3.7927564 3.7927564 5315.7091 5321.6951 5287.5961 5337.8361 3.7927564 0 1754 3.7927564 3.7927564 5315.7091 5321.6951 5287.5961 5337.8361 3.7927564 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79275639324 3.79275639324 3.79275639324 Force two-norm initial, final = 48.926 48.926 Force max component initial, final = 28.3648 28.3648 Final line search alpha, max atom move = 2.6267e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 67.63 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.26 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.14 Other | | 0.0004399 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754 3.8016098 3.8016098 5342.5957 5328.1602 5311.0661 5388.5607 3.8016098 0 1755 3.8016098 3.8016098 5342.5957 5328.1602 5311.0661 5388.5607 3.8016098 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80160977884 3.80160977884 3.80160977884 Force two-norm initial, final = 49.174 49.174 Force max component initial, final = 28.6343 28.6343 Final line search alpha, max atom move = 2.60197e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 68.34 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.03 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004196 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755 3.7857558 3.7857558 5400.8809 5363.609 5365.7286 5473.3051 3.7857558 0 1756 3.7857558 3.7857558 5400.8809 5363.609 5365.7286 5473.3051 3.7857558 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78575583383 3.78575583383 3.78575583383 Force two-norm initial, final = 49.7118 49.7118 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 68.88 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.19 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004077 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756 3.7565139 3.7565139 5425.0405 5376.1223 5385.949 5513.0501 3.7565139 0 1757 3.7565139 3.7565139 5425.0405 5376.1223 5385.949 5513.0501 3.7565139 0 Loop time of 0.00268888 on 1 procs for 1 steps with 116 atoms 148.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75651392288 3.75651392288 3.75651392288 Force two-norm initial, final = 49.9353 49.9353 Force max component initial, final = 29.2959 29.2959 Final line search alpha, max atom move = 2.54322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018232 | 0.0018232 | 0.0018232 | 0.0 | 67.80 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.56 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004144 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757 3.7520846 3.7520846 5431.369 5384.3433 5374.7182 5535.0456 3.7520846 0 1758 3.7520846 3.7520846 5431.369 5384.3433 5374.7182 5535.0456 3.7520846 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75208459392 3.75208459392 3.75208459392 Force two-norm initial, final = 49.9949 49.9949 Force max component initial, final = 29.4128 29.4128 Final line search alpha, max atom move = 2.53311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 67.90 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 10.49 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004182 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758 3.7921877 3.7921877 5410.4733 5337.1166 5371.3615 5522.9419 3.7921877 0 1759 3.7921877 3.7921877 5410.4733 5337.1166 5371.3615 5522.9419 3.7921877 0 Loop time of 0.00274801 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79218765535 3.79218765535 3.79218765535 Force two-norm initial, final = 49.8035 49.8035 Force max component initial, final = 29.3484 29.3484 Final line search alpha, max atom move = 2.53866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 67.91 Neigh | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 11.32 Comm | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004132 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759 3.8279081 3.8279081 5340.5588 5220.2286 5360.4039 5441.0439 3.8279081 0 1760 3.8279081 3.8279081 5340.5588 5220.2286 5360.4039 5441.0439 3.8279081 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82790814021 3.82790814021 3.82790814021 Force two-norm initial, final = 49.1615 49.1615 Force max component initial, final = 28.9132 28.9132 Final line search alpha, max atom move = 5.15375e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 68.56 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.63 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004005 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760 3.8418033 3.8418033 5325.0831 5198.3743 5357.3823 5419.4925 3.8418033 0 1761 3.8418033 3.8418033 5325.0831 5198.3743 5357.3823 5419.4925 3.8418033 0 Loop time of 0.00263119 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84180327119 3.84180327119 3.84180327119 Force two-norm initial, final = 49.0194 49.0194 Force max component initial, final = 28.7987 28.7987 Final line search alpha, max atom move = 5.17425e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 67.89 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.56 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0004101 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761 3.8349041 3.8349041 5329.5557 5203.6205 5358.446 5426.6005 3.8349041 0 1762 3.8349041 3.8349041 5329.5557 5203.6205 5358.446 5426.6005 3.8349041 0 Loop time of 0.00268412 on 1 procs for 1 steps with 116 atoms 149.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83490410301 3.83490410301 3.83490410301 Force two-norm initial, final = 49.0606 49.0606 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 5.16747e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 67.89 Neigh | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 11.44 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.44 Other | | 0.0003951 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762 3.8064963 3.8064963 5383.0262 5289.805 5367.2072 5492.0665 3.8064963 0 1763 3.8064963 3.8064963 5383.0262 5289.805 5367.2072 5492.0665 3.8064963 0 Loop time of 0.00392222 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 = 3.80649629057 3.80649629057 3.80649629057 Force two-norm initial, final = 49.5512 49.5512 Force max component initial, final = 29.1844 29.1844 Final line search alpha, max atom move = 2.55294e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027118 | 0.0027118 | 0.0027118 | 0.0 | 69.14 Neigh | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 7.03 Comm | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.44 Other | | 0.0006971 | | | 17.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763 3.762994 3.762994 5435.1563 5385.7897 5375.176 5544.5032 3.762994 0 1764 3.762994 3.762994 5435.1563 5385.7897 5375.176 5544.5032 3.762994 0 Loop time of 0.00435805 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 = 3.76299400391 3.76299400391 3.76299400391 Force two-norm initial, final = 50.0303 50.0303 Force max component initial, final = 29.463 29.463 Final line search alpha, max atom move = 2.52879e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028906 | 0.0028906 | 0.0028906 | 0.0 | 66.33 Neigh | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 11.11 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.26 Other | | 0.000731 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764 3.7495565 3.7495565 5423.199 5371.6722 5382.6275 5515.2974 3.7495565 0 1765 3.7495565 3.7495565 5423.199 5371.6722 5382.6275 5515.2974 3.7495565 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74955647668 3.74955647668 3.74955647668 Force two-norm initial, final = 49.9187 49.9187 Force max component initial, final = 29.3078 29.3078 Final line search alpha, max atom move = 2.54218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001888 | 0.001888 | 0.001888 | 0.0 | 68.81 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.36 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004067 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765 3.7759671 3.7759671 5413.6034 5371.5544 5377.4001 5491.8557 3.7759671 0 1766 3.7759671 3.7759671 5413.6034 5371.5544 5377.4001 5491.8557 3.7759671 0 Loop time of 0.00275397 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77596712606 3.77596712606 3.77596712606 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 29.1832 29.1832 Final line search alpha, max atom move = 2.55303e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018852 | 0.0018852 | 0.0018852 | 0.0 | 68.45 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.32 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.63 Other | | 0.0004179 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766 3.7993679 3.7993679 5361.4182 5338.8356 5328.5487 5416.8704 3.7993679 0 1767 3.7993679 3.7993679 5361.4182 5338.8356 5328.5487 5416.8704 3.7993679 0 Loop time of 0.00278211 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.3477 49.3477 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 68.06 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.00 Comm | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 6.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004256 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767 3.7979004 3.7979004 5320.003 5320.1115 5290.7183 5349.1791 3.7979004 0 1768 3.7979004 3.7979004 5320.003 5320.1115 5290.7183 5349.1791 3.7979004 0 Loop time of 0.00301003 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979004179 3.7979004179 3.7979004179 Force two-norm initial, final = 48.9657 48.9657 Force max component initial, final = 28.4251 28.4251 Final line search alpha, max atom move = 2.62113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 69.85 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 9.34 Comm | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.36 Other | | 0.0004482 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768 3.7778841 3.7778841 5319.8189 5333.6441 5294.749 5331.0636 3.7778841 0 1769 3.7778841 3.7778841 5319.8189 5333.6441 5294.749 5331.0636 3.7778841 0 Loop time of 0.00463414 on 1 procs for 1 steps with 116 atoms 172.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77788411636 3.77788411636 3.77788411636 Force two-norm initial, final = 48.9638 48.9638 Force max component initial, final = 28.3425 28.3425 Final line search alpha, max atom move = 2.62876e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031426 | 0.0031426 | 0.0031426 | 0.0 | 67.81 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 9.71 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.43 Other | | 0.0007761 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769 3.7505853 3.7505853 5352.5362 5367.8623 5329.5944 5360.1517 3.7505853 0 1770 3.7505853 3.7505853 5352.5362 5367.8623 5329.5944 5360.1517 3.7505853 0 Loop time of 0.00451279 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 = 3.75058533614 3.75058533614 3.75058533614 Force two-norm initial, final = 49.2648 49.2648 Force max component initial, final = 28.5244 28.5244 Final line search alpha, max atom move = 2.61201e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030403 | 0.0030403 | 0.0030403 | 0.0 | 67.37 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.82 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.000772 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770 3.7296248 3.7296248 5386.671 5400.1893 5356.4635 5403.3601 3.7296248 0 1771 3.7296248 3.7296248 5386.671 5400.1893 5356.4635 5403.3601 3.7296248 0 Loop time of 0.00431204 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 = 3.72962484648 3.72962484648 3.72962484648 Force two-norm initial, final = 49.5791 49.5791 Force max component initial, final = 28.713 28.713 Final line search alpha, max atom move = 2.59485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 66.15 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 10.56 Comm | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 6.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.31 Other | | 0.0007155 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771 3.7248143 3.7248143 5414.8239 5425.7116 5366.639 5452.1212 3.7248143 0 1772 3.7248143 3.7248143 5414.8239 5425.7116 5366.639 5452.1212 3.7248143 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72481431393 3.72481431393 3.72481431393 Force two-norm initial, final = 49.839 49.839 Force max component initial, final = 28.9721 28.9721 Final line search alpha, max atom move = 2.57164e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 68.22 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.59 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004053 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772 3.7306107 3.7306107 5419.2692 5433.5363 5355.7115 5468.5597 3.7306107 0 1773 3.7306107 3.7306107 5419.2692 5433.5363 5355.7115 5468.5597 3.7306107 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73061065569 3.73061065569 3.73061065569 Force two-norm initial, final = 49.8807 49.8807 Force max component initial, final = 29.0595 29.0595 Final line search alpha, max atom move = 2.56391e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 67.97 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.37 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004208 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773 3.7324598 3.7324598 5403.6361 5427.8721 5329.0906 5453.9456 3.7324598 0 1774 3.7324598 3.7324598 5403.6361 5427.8721 5329.0906 5453.9456 3.7324598 0 Loop time of 0.00277805 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245979654 3.73245979654 3.73245979654 Force two-norm initial, final = 49.7374 49.7374 Force max component initial, final = 28.9818 28.9818 Final line search alpha, max atom move = 2.57078e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 68.25 Neigh | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 10.46 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004296 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774 3.7217692 3.7217692 5362.8017 5404.7492 5290.2813 5393.3746 3.7217692 0 1775 3.7217692 3.7217692 5362.8017 5404.7492 5290.2813 5393.3746 3.7217692 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72176916801 3.72176916801 3.72176916801 Force two-norm initial, final = 49.3613 49.3613 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59418e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 68.26 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.43 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004272 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775 3.7082024 3.7082024 5330.9332 5378.1209 5275.7313 5338.9473 3.7082024 0 1776 3.7082024 3.7082024 5330.9332 5378.1209 5275.7313 5338.9473 3.7082024 0 Loop time of 0.00299406 on 1 procs for 1 steps with 116 atoms 133.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70820240187 3.70820240187 3.70820240187 Force two-norm initial, final = 49.0673 49.0673 Force max component initial, final = 28.5789 28.5789 Final line search alpha, max atom move = 2.60702e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 68.16 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 9.28 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.30 Other | | 0.0005043 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776 3.7055052 3.7055052 5327.2928 5360.4697 5299.8994 5321.5093 3.7055052 0 1777 3.7055052 3.7055052 5327.2928 5360.4697 5299.8994 5321.5093 3.7055052 0 Loop time of 0.00278711 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70550524452 3.70550524452 3.70550524452 Force two-norm initial, final = 49.0329 49.0329 Force max component initial, final = 28.4851 28.4851 Final line search alpha, max atom move = 2.61561e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 68.23 Neigh | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 10.03 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004289 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777 3.7131568 3.7131568 5368.7183 5373.2102 5360.0077 5372.937 3.7131568 0 1778 3.7131568 3.7131568 5368.7183 5373.2102 5360.0077 5372.937 3.7131568 0 Loop time of 0.00461698 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 = 3.71315681904 3.71315681904 3.71315681904 Force two-norm initial, final = 49.4136 49.4136 Force max component initial, final = 28.5528 28.5528 Final line search alpha, max atom move = 2.60941e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031443 | 0.0031443 | 0.0031443 | 0.0 | 68.10 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 9.93 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.34 Other | | 0.0007524 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778 3.7248028 3.7248028 5403.1768 5388.4024 5394.5131 5426.615 3.7248028 0 1779 3.7248028 3.7248028 5403.1768 5388.4024 5394.5131 5426.615 3.7248028 0 Loop time of 0.00450706 on 1 procs for 1 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 = 3.72480283923 3.72480283923 3.72480283923 Force two-norm initial, final = 49.7309 49.7309 Force max component initial, final = 28.8366 28.8366 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030313 | 0.0030313 | 0.0030313 | 0.0 | 67.26 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 10.20 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.39 Other | | 0.0007524 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779 3.7395803 3.7395803 5398.4144 5376.8156 5385.2017 5433.2257 3.7395803 0 1780 3.7395803 3.7395803 5398.4144 5376.8156 5385.2017 5433.2257 3.7395803 0 Loop time of 0.00357008 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 = 3.73958025343 3.73958025343 3.73958025343 Force two-norm initial, final = 49.6874 49.6874 Force max component initial, final = 28.8717 28.8717 Final line search alpha, max atom move = 2.58058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023165 | 0.0023165 | 0.0023165 | 0.0 | 64.89 Neigh | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 13.22 Comm | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.17 Other | | 0.000571 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780 3.7523935 3.7523935 5398.6502 5366.9116 5385.785 5443.2541 3.7523935 0 1781 3.7523935 3.7523935 5398.6502 5366.9116 5385.785 5443.2541 3.7523935 0 Loop time of 0.00279808 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75239348959 3.75239348959 3.75239348959 Force two-norm initial, final = 49.6899 49.6899 Force max component initial, final = 28.925 28.925 Final line search alpha, max atom move = 2.57583e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 67.94 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 10.55 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.65 Other | | 0.0004261 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781 3.7558042 3.7558042 5414.2914 5382.6689 5389.8907 5470.3148 3.7558042 0 1782 3.7558042 3.7558042 5414.2914 5382.6689 5389.8907 5470.3148 3.7558042 0 Loop time of 0.00307417 on 1 procs for 1 steps with 116 atoms 130.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75580417197 3.75580417197 3.75580417197 Force two-norm initial, final = 49.8343 49.8343 Force max component initial, final = 29.0688 29.0688 Final line search alpha, max atom move = 2.56309e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 70.03 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 9.11 Comm | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.50 Other | | 0.0004594 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782 3.7866282 3.7866282 5389.1027 5328.3564 5389.9881 5448.9636 3.7866282 0 1783 3.7866282 3.7866282 5389.1027 5328.3564 5389.9881 5448.9636 3.7866282 0 Loop time of 0.00462794 on 1 procs for 1 steps with 116 atoms 172.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78662818442 3.78662818442 3.78662818442 Force two-norm initial, final = 49.6032 49.6032 Force max component initial, final = 28.9553 28.9553 Final line search alpha, max atom move = 2.57313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030963 | 0.0030963 | 0.0030963 | 0.0 | 66.91 Neigh | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 10.07 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.32 Other | | 0.0008051 | | | 17.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783 3.8208337 3.8208337 5327.5503 5221.0875 5385.7797 5375.7838 3.8208337 0 1784 3.8208337 3.8208337 5327.5503 5221.0875 5385.7797 5375.7838 3.8208337 0 Loop time of 0.00323415 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82083374875 3.82083374875 3.82083374875 Force two-norm initial, final = 49.0395 49.0395 Force max component initial, final = 28.6196 28.6196 Final line search alpha, max atom move = 2.60332e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020685 | 0.0020685 | 0.0020685 | 0.0 | 63.96 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 14.66 Comm | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.32 Other | | 0.0005 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784 3.8402293 3.8402293 5349.3897 5257.105 5388.0848 5402.9794 3.8402293 0 1785 3.8402293 3.8402293 5349.3897 5257.105 5388.0848 5402.9794 3.8402293 0 Loop time of 0.00274682 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84022930139 3.84022930139 3.84022930139 Force two-norm initial, final = 49.2393 49.2393 Force max component initial, final = 28.711 28.711 Final line search alpha, max atom move = 2.59503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 68.41 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.49 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004199 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785 3.8429581 3.8429581 5361.5728 5276.9363 5389.2178 5418.5643 3.8429581 0 1786 3.8429581 3.8429581 5361.5728 5276.9363 5389.2178 5418.5643 3.8429581 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84295807263 3.84295807263 3.84295807263 Force two-norm initial, final = 49.3509 49.3509 Force max component initial, final = 28.7938 28.7938 Final line search alpha, max atom move = 2.58757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 68.08 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 10.94 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004032 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786 3.8291577 3.8291577 5326.1878 5218.8927 5385.8358 5373.8348 3.8291577 0 1787 3.8291577 3.8291577 5326.1878 5218.8927 5385.8358 5373.8348 3.8291577 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82915772985 3.82915772985 3.82915772985 Force two-norm initial, final = 49.0271 49.0271 Force max component initial, final = 28.6199 28.6199 Final line search alpha, max atom move = 2.60329e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 67.30 Neigh | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 11.46 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004146 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787 3.7993679 3.7993679 5361.4182 5279.28 5388.1044 5416.8704 3.7993679 0 1788 3.7993679 3.7993679 5361.4182 5279.28 5388.1044 5416.8704 3.7993679 0 Loop time of 0.00274682 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79936793966 3.79936793966 3.79936793966 Force two-norm initial, final = 49.3493 49.3493 Force max component initial, final = 28.7848 28.7848 Final line search alpha, max atom move = 2.58837e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001889 | 0.001889 | 0.001889 | 0.0 | 68.77 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 10.48 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004175 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788 3.7633519 3.7633519 5415.9767 5381.4594 5390.941 5475.5297 3.7633519 0 1789 3.7633519 3.7633519 5415.9767 5381.4594 5390.941 5475.5297 3.7633519 0 Loop time of 0.00275111 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76335187457 3.76335187457 3.76335187457 Force two-norm initial, final = 49.85 49.85 Force max component initial, final = 29.0965 29.0965 Final line search alpha, max atom move = 2.56065e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 67.24 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.33 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.52 Other | | 0.000452 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789 3.7528318 3.7528318 5398.8918 5363.5441 5386.7757 5446.3558 3.7528318 0 1790 3.7528318 3.7528318 5398.8918 5363.5441 5386.7757 5446.3558 3.7528318 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75283176751 3.75283176751 3.75283176751 Force two-norm initial, final = 49.6923 49.6923 Force max component initial, final = 28.9415 28.9415 Final line search alpha, max atom move = 2.57436e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 68.61 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.31 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004094 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790 3.7456572 3.7456572 5397.479 5372.9644 5383.6754 5435.7973 3.7456572 0 1791 3.7456572 3.7456572 5397.479 5372.9644 5383.6754 5435.7973 3.7456572 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74565723807 3.74565723807 3.74565723807 Force two-norm initial, final = 49.6789 49.6789 Force max component initial, final = 28.8854 28.8854 Final line search alpha, max atom move = 2.57936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001817 | 0.001817 | 0.001817 | 0.0 | 67.62 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.83 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004106 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791 3.7292134 3.7292134 5406.6856 5388.5227 5396.5344 5434.9997 3.7292134 0 1792 3.7292134 3.7292134 5406.6856 5388.5227 5396.5344 5434.9997 3.7292134 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72921339691 3.72921339691 3.72921339691 Force two-norm initial, final = 49.7633 49.7633 Force max component initial, final = 28.8811 28.8811 Final line search alpha, max atom move = 2.57974e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 67.78 Neigh | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 11.27 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004065 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792 3.7167852 3.7167852 5382.9046 5379.3029 5375.9505 5393.4606 3.7167852 0 1793 3.7167852 3.7167852 5382.9046 5379.3029 5375.9505 5393.4606 3.7167852 0 Loop time of 0.00281096 on 1 procs for 1 steps with 116 atoms 142.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71678520508 3.71678520508 3.71678520508 Force two-norm initial, final = 49.5441 49.5441 Force max component initial, final = 28.6604 28.6604 Final line search alpha, max atom move = 2.59961e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019684 | 0.0019684 | 0.0019684 | 0.0 | 70.03 Neigh | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 9.59 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.51 Other | | 0.0004115 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793 3.7073433 3.7073433 5337.3553 5361.6561 5317.7906 5332.619 3.7073433 0 1794 3.7073433 3.7073433 5337.3553 5361.6561 5317.7906 5332.619 3.7073433 0 Loop time of 0.00279593 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70734328258 3.70734328258 3.70734328258 Force two-norm initial, final = 49.1252 49.1252 Force max component initial, final = 28.4914 28.4914 Final line search alpha, max atom move = 2.61503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019085 | 0.0019085 | 0.0019085 | 0.0 | 68.26 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 9.94 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.48 Other | | 0.000437 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794 3.7056628 3.7056628 5324.5306 5369.4279 5278.9355 5325.2285 3.7056628 0 1795 3.7056628 3.7056628 5324.5306 5369.4279 5278.9355 5325.2285 3.7056628 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70566280668 3.70566280668 3.70566280668 Force two-norm initial, final = 49.0081 49.0081 Force max component initial, final = 28.5327 28.5327 Final line search alpha, max atom move = 2.61124e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 68.37 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.58 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004113 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795 3.7168177 3.7168177 5350.4118 5395.9243 5281.8314 5373.4796 3.7168177 0 1796 3.7168177 3.7168177 5350.4118 5395.9243 5281.8314 5373.4796 3.7168177 0 Loop time of 0.00392604 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 = 3.71681771251 3.71681771251 3.71681771251 Force two-norm initial, final = 49.2471 49.2471 Force max component initial, final = 28.6735 28.6735 Final line search alpha, max atom move = 2.59842e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025902 | 0.0025902 | 0.0025902 | 0.0 | 65.97 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 11.41 Comm | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.35 Other | | 0.0006537 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796 3.7301337 3.7301337 5391.8124 5421.7767 5316.36 5437.3005 3.7301337 0 1797 3.7301337 3.7301337 5391.8124 5421.7767 5316.36 5437.3005 3.7301337 0 Loop time of 0.00453401 on 1 procs for 1 steps with 116 atoms 176.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73013366464 3.73013366464 3.73013366464 Force two-norm initial, final = 49.6285 49.6285 Force max component initial, final = 28.8933 28.8933 Final line search alpha, max atom move = 2.57865e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030119 | 0.0030119 | 0.0030119 | 0.0 | 66.43 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 10.11 Comm | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.32 Other | | 0.0007961 | | | 17.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797 3.7323881 3.7323881 5416.3858 5433.1125 5348.5664 5467.4786 3.7323881 0 1798 3.7323881 3.7323881 5416.3858 5433.1125 5348.5664 5467.4786 3.7323881 0 Loop time of 0.00355387 on 1 procs for 1 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 = 3.73238806895 3.73238806895 3.73238806895 Force two-norm initial, final = 49.8544 49.8544 Force max component initial, final = 29.0537 29.0537 Final line search alpha, max atom move = 2.56442e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 64.98 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 13.03 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.21 Other | | 0.0005608 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798 3.7262808 3.7262808 5418.9448 5430.1787 5365.1316 5461.5241 3.7262808 0 1799 3.7262808 3.7262808 5418.9448 5430.1787 5365.1316 5461.5241 3.7262808 0 Loop time of 0.00336409 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72628084248 3.72628084248 3.72628084248 Force two-norm initial, final = 49.8772 49.8772 Force max component initial, final = 29.0221 29.0221 Final line search alpha, max atom move = 2.56721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023623 | 0.0023623 | 0.0023623 | 0.0 | 70.22 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 8.11 Comm | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.33 Other | | 0.0005379 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799 3.7260948 3.7260948 5397.4071 5409.8666 5361.9654 5420.3893 3.7260948 0 1800 3.7260948 3.7260948 5397.4071 5409.8666 5361.9654 5420.3893 3.7260948 0 Loop time of 0.00349092 on 1 procs for 1 steps with 116 atoms 114.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72609475772 3.72609475772 3.72609475772 Force two-norm initial, final = 49.6781 49.6781 Force max component initial, final = 28.8035 28.8035 Final line search alpha, max atom move = 2.58669e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 64.96 Neigh | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 13.43 Comm | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.29 Other | | 0.000546 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800 3.7422053 3.7422053 5364.1242 5379.1721 5339.9832 5373.2174 3.7422053 0 1801 3.7422053 3.7422053 5364.1242 5379.1721 5339.9832 5373.2174 3.7422053 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74220529291 3.74220529291 3.74220529291 Force two-norm initial, final = 49.3715 49.3715 Force max component initial, final = 28.5845 28.5845 Final line search alpha, max atom move = 2.60651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 68.78 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 9.95 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004141 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 1802 3.7689605 3.7689605 5328.2622 5343.611 5304.8579 5336.3178 3.7689605 0 Loop time of 0.00276899 on 1 procs for 1 steps with 116 atoms 144.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.0415 49.0415 Force max component initial, final = 28.3955 28.3955 Final line search alpha, max atom move = 2.62386e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 67.92 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.62 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004289 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 1803 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 Loop time of 0.00270414 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8382 48.8382 Force max component initial, final = 28.3326 28.3326 Final line search alpha, max atom move = 2.62969e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 67.99 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.47 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.000423 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803 3.7714447 3.7714447 5319.5035 5327.9799 5293.9734 5336.5571 3.7714447 0 1804 3.7714447 3.7714447 5319.5035 5327.9799 5293.9734 5336.5571 3.7714447 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77144474693 3.77144474693 3.77144474693 Force two-norm initial, final = 48.9609 48.9609 Force max component initial, final = 28.358 28.358 Final line search alpha, max atom move = 2.62733e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 68.04 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.66 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004125 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804 3.7797664 3.7797664 5374.5767 5357.6294 5345.759 5420.3418 3.7797664 0 1805 3.7797664 3.7797664 5374.5767 5357.6294 5345.759 5420.3418 3.7797664 0 Loop time of 0.00357819 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 = 3.77976637967 3.77976637967 3.77976637967 Force two-norm initial, final = 49.4684 49.4684 Force max component initial, final = 28.8032 28.8032 Final line search alpha, max atom move = 2.58672e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025191 | 0.0025191 | 0.0025191 | 0.0 | 70.40 Neigh | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 7.72 Comm | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.35 Other | | 0.0005834 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805 3.7681607 3.7681607 5415.277 5380.6291 5384.2799 5480.9221 3.7681607 0 1806 3.7681607 3.7681607 5415.277 5380.6291 5384.2799 5480.9221 3.7681607 0 Loop time of 0.00455713 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 = 3.76816065311 3.76816065311 3.76816065311 Force two-norm initial, final = 49.8439 49.8439 Force max component initial, final = 29.1251 29.1251 Final line search alpha, max atom move = 2.55813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003052 | 0.003052 | 0.003052 | 0.0 | 66.97 Neigh | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 9.79 Comm | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.35 Other | | 0.0007915 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806 3.7498531 3.7498531 5409.4081 5366.5106 5378.082 5483.6316 3.7498531 0 1807 3.7498531 3.7498531 5409.4081 5366.5106 5378.082 5483.6316 3.7498531 0 Loop time of 0.00424004 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 = 3.74985314088 3.74985314088 3.74985314088 Force two-norm initial, final = 49.7904 49.7904 Force max component initial, final = 29.1395 29.1395 Final line search alpha, max atom move = 2.55686e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029614 | 0.0029614 | 0.0029614 | 0.0 | 69.84 Neigh | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 7.83 Comm | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.0007105 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807 3.7565139 3.7565139 5425.0405 5385.6479 5376.4234 5513.0501 3.7565139 0 1808 3.7565139 3.7565139 5425.0405 5385.6479 5376.4234 5513.0501 3.7565139 0 Loop time of 0.00452805 on 1 procs for 1 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 = 3.75651392288 3.75651392288 3.75651392288 Force two-norm initial, final = 49.9353 49.9353 Force max component initial, final = 29.2959 29.2959 Final line search alpha, max atom move = 2.54322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 67.11 Neigh | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 10.21 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.000762 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808 3.7979777 3.7979777 5388.6419 5313.8364 5372.6202 5479.4692 3.7979777 0 1809 3.7979777 3.7979777 5388.6419 5313.8364 5372.6202 5479.4692 3.7979777 0 Loop time of 0.00362992 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979776647 3.7979776647 3.7979776647 Force two-norm initial, final = 49.6009 49.6009 Force max component initial, final = 29.1174 29.1174 Final line search alpha, max atom move = 2.5588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024137 | 0.0024137 | 0.0024137 | 0.0 | 66.50 Neigh | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 11.84 Comm | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.35 Other | | 0.0005729 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809 3.8317336 3.8317336 5331.7103 5218.2635 5365.2994 5411.5678 3.8317336 0 1810 3.8317336 3.8317336 5331.7103 5218.2635 5365.2994 5411.5678 3.8317336 0 Loop time of 0.003021 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83173358408 3.83173358408 3.83173358408 Force two-norm initial, final = 49.0788 49.0788 Force max component initial, final = 28.7566 28.7566 Final line search alpha, max atom move = 5.18182e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021036 | 0.0021036 | 0.0021036 | 0.0 | 69.63 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 9.28 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.32 Other | | 0.0004601 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810 3.8448255 3.8448255 5336.5839 5227.9887 5365.7132 5416.0498 3.8448255 0 1811 3.8448255 3.8448255 5336.5839 5227.9887 5365.7132 5416.0498 3.8448255 0 Loop time of 0.0043838 on 1 procs for 1 steps with 116 atoms 182.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84482547267 3.84482547267 3.84482547267 Force two-norm initial, final = 49.1232 49.1232 Force max component initial, final = 28.7804 28.7804 Final line search alpha, max atom move = 5.17753e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028932 | 0.0028932 | 0.0028932 | 0.0 | 66.00 Neigh | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 10.13 Comm | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.31 Other | | 0.0007794 | | | 17.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811 3.838326 3.838326 5327.9486 5213.0268 5364.6953 5406.1236 3.838326 0 1812 3.838326 3.838326 5327.9486 5213.0268 5364.6953 5406.1236 3.838326 0 Loop time of 0.00433302 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 = 3.83832604984 3.83832604984 3.83832604984 Force two-norm initial, final = 49.0442 49.0442 Force max component initial, final = 28.7277 28.7277 Final line search alpha, max atom move = 5.18704e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028877 | 0.0028877 | 0.0028877 | 0.0 | 66.64 Neigh | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 9.94 Comm | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.44 Other | | 0.0007546 | | | 17.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812 3.8115282 3.8115282 5360.6371 5266.013 5369.1061 5446.7921 3.8115282 0 1813 3.8115282 3.8115282 5360.6371 5266.013 5369.1061 5446.7921 3.8115282 0 Loop time of 0.00297904 on 1 procs for 1 steps with 116 atoms 134.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81152817152 3.81152817152 3.81152817152 Force two-norm initial, final = 49.3439 49.3439 Force max component initial, final = 28.9438 28.9438 Final line search alpha, max atom move = 2.57416e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 64.47 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 14.60 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.34 Other | | 0.0004556 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813 3.7685355 3.7685355 5423.5694 5378.7118 5376.5744 5515.4219 3.7685355 0 1814 3.7685355 3.7685355 5423.5694 5378.7118 5376.5744 5515.4219 3.7685355 0 Loop time of 0.00272417 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76853552171 3.76853552171 3.76853552171 Force two-norm initial, final = 49.922 49.922 Force max component initial, final = 29.3085 29.3085 Final line search alpha, max atom move = 2.54212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 68.70 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.21 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004084 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814 3.7476212 3.7476212 5405.0039 5359.9169 5373.3597 5481.7352 3.7476212 0 1815 3.7476212 3.7476212 5405.0039 5359.9169 5373.3597 5481.7352 3.7476212 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74762118475 3.74762118475 3.74762118475 Force two-norm initial, final = 49.7501 49.7501 Force max component initial, final = 29.1295 29.1295 Final line search alpha, max atom move = 2.55775e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 69.20 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.17 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004101 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815 3.761385 3.761385 5418.5222 5380.2399 5387.3656 5487.961 3.761385 0 1816 3.761385 3.761385 5418.5222 5380.2399 5387.3656 5487.961 3.761385 0 Loop time of 0.00270605 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 68.41 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.27 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004239 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816 3.7779987 3.7779987 5393.3687 5369.1663 5363.4125 5447.5272 3.7779987 0 1817 3.7779987 3.7779987 5393.3687 5369.1663 5363.4125 5447.5272 3.7779987 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77799869271 3.77799869271 3.77799869271 Force two-norm initial, final = 49.6417 49.6417 Force max component initial, final = 28.9477 28.9477 Final line search alpha, max atom move = 2.57381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 68.21 Neigh | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 10.63 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.15 Other | | 0.0004148 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817 3.7762302 3.7762302 5333.4597 5333.9904 5306.7918 5359.5968 3.7762302 0 1818 3.7762302 3.7762302 5333.4597 5333.9904 5306.7918 5359.5968 3.7762302 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77623015894 3.77623015894 3.77623015894 Force two-norm initial, final = 49.0894 49.0894 Force max component initial, final = 28.4804 28.4804 Final line search alpha, max atom move = 2.61603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018735 | 0.0018735 | 0.0018735 | 0.0 | 68.55 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.09 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004239 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818 3.7579461 3.7579461 5305.2292 5326.5063 5282.4409 5306.7405 3.7579461 0 1819 3.7579461 3.7579461 5305.2292 5326.5063 5282.4409 5306.7405 3.7579461 0 Loop time of 0.00276589 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75794612562 3.75794612562 3.75794612562 Force two-norm initial, final = 48.8296 48.8296 Force max component initial, final = 28.3046 28.3046 Final line search alpha, max atom move = 2.63229e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 67.12 Neigh | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 11.28 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004394 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819 3.7353456 3.7353456 5324.585 5353.1725 5300.1627 5320.4198 3.7353456 0 1820 3.7353456 3.7353456 5324.585 5353.1725 5300.1627 5320.4198 3.7353456 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73534557711 3.73534557711 3.73534557711 Force two-norm initial, final = 49.0078 49.0078 Force max component initial, final = 28.4463 28.4463 Final line search alpha, max atom move = 2.61917e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018764 | 0.0018764 | 0.0018764 | 0.0 | 68.26 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.40 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004163 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820 3.7227585 3.7227585 5375.2072 5395.8867 5339.7859 5389.9491 3.7227585 0 1821 3.7227585 3.7227585 5375.2072 5395.8867 5339.7859 5389.9491 3.7227585 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72275847831 3.72275847831 3.72275847831 Force two-norm initial, final = 49.4738 49.4738 Force max component initial, final = 28.6733 28.6733 Final line search alpha, max atom move = 2.59844e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 68.47 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.77 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004027 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821 3.7262808 3.7262808 5418.9448 5428.3033 5367.007 5461.5241 3.7262808 0 1822 3.7262808 3.7262808 5418.9448 5428.3033 5367.007 5461.5241 3.7262808 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72628084248 3.72628084248 3.72628084248 Force two-norm initial, final = 49.8771 49.8771 Force max component initial, final = 29.0221 29.0221 Final line search alpha, max atom move = 2.56721e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 67.89 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 11.07 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004122 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822 3.7355846 3.7355846 5436.6446 5440.8212 5373.921 5495.1915 3.7355846 0 1823 3.7355846 3.7355846 5436.6446 5440.8212 5373.921 5495.1915 3.7355846 0 Loop time of 0.0041039 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 = 3.73558462711 3.73558462711 3.73558462711 Force two-norm initial, final = 50.0409 50.0409 Force max component initial, final = 29.201 29.201 Final line search alpha, max atom move = 2.55148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028689 | 0.0028689 | 0.0028689 | 0.0 | 69.91 Neigh | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 7.63 Comm | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.40 Other | | 0.0006895 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823 3.7356543 3.7356543 5426.5159 5436.8928 5359.058 5483.5968 3.7356543 0 1824 3.7356543 3.7356543 5426.5159 5436.8928 5359.058 5483.5968 3.7356543 0 Loop time of 0.00353789 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 = 3.7356543332 3.7356543332 3.7356543332 Force two-norm initial, final = 49.9478 49.9478 Force max component initial, final = 29.1394 29.1394 Final line search alpha, max atom move = 2.55688e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023053 | 0.0023053 | 0.0023053 | 0.0 | 65.16 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 12.69 Comm | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.42 Other | | 0.0005755 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824 3.723487 3.723487 5389.0815 5415.294 5327.4591 5424.4913 3.723487 0 1825 3.723487 3.723487 5389.0815 5415.294 5327.4591 5424.4913 3.723487 0 Loop time of 0.00463676 on 1 procs for 1 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 = 3.72348702246 3.72348702246 3.72348702246 Force two-norm initial, final = 49.6026 49.6026 Force max component initial, final = 28.8253 28.8253 Final line search alpha, max atom move = 2.58474e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 66.50 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 9.71 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.39 Other | | 0.0008388 | | | 18.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825 3.7129781 3.7129781 5334.1728 5376.0854 5287.4695 5338.9636 3.7129781 0 1826 3.7129781 3.7129781 5334.1728 5376.0854 5287.4695 5338.9636 3.7129781 0 Loop time of 0.0045588 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 = 3.71297811397 3.71297811397 3.71297811397 Force two-norm initial, final = 49.0967 49.0967 Force max component initial, final = 28.5681 28.5681 Final line search alpha, max atom move = 2.60801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030162 | 0.0030162 | 0.0030162 | 0.0 | 66.16 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 10.40 Comm | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 6.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.48 Other | | 0.0007594 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826 3.7167384 3.7167384 5305.5914 5344.4414 5278.2284 5294.1044 3.7167384 0 1827 3.7167384 3.7167384 5305.5914 5344.4414 5278.2284 5294.1044 3.7167384 0 Loop time of 0.00467014 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 = 3.71673841951 3.71673841951 3.71673841951 Force two-norm initial, final = 48.8333 48.8333 Force max component initial, final = 28.3999 28.3999 Final line search alpha, max atom move = 2.62345e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 67.96 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 9.79 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.26 Other | | 0.0007777 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827 3.7318123 3.7318123 5329.9721 5345.8943 5312.6432 5331.3789 3.7318123 0 1828 3.7318123 3.7318123 5329.9721 5345.8943 5312.6432 5331.3789 3.7318123 0 Loop time of 0.00275707 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73181231222 3.73181231222 3.73181231222 Force two-norm initial, final = 49.0571 49.0571 Force max component initial, final = 28.4076 28.4076 Final line search alpha, max atom move = 2.62274e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 69.08 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.26 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0003989 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828 3.7447938 3.7447938 5389.7396 5377.7876 5372.3145 5419.1167 3.7447938 0 1829 3.7447938 3.7447938 5389.7396 5377.7876 5372.3145 5419.1167 3.7447938 0 Loop time of 0.0028069 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7447937982 3.7447937982 3.7447937982 Force two-norm initial, final = 49.6074 49.6074 Force max component initial, final = 28.7967 28.7967 Final line search alpha, max atom move = 2.5873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 69.54 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 9.98 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004151 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829 3.7505348 3.7505348 5413.129 5387.1258 5393.0075 5459.2537 3.7505348 0 1830 3.7505348 3.7505348 5413.129 5387.1258 5393.0075 5459.2537 3.7505348 0 Loop time of 0.00272489 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75053479881 3.75053479881 3.75053479881 Force two-norm initial, final = 49.8232 49.8232 Force max component initial, final = 29.01 29.01 Final line search alpha, max atom move = 2.56828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 67.85 Neigh | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 10.30 Comm | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 6.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004029 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830 3.7536333 3.7536333 5399.4709 5366.2016 5379.3227 5452.8883 3.7536333 0 1831 3.7536333 3.7536333 5399.4709 5366.2016 5379.3227 5452.8883 3.7536333 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75363330643 3.75363330643 3.75363330643 Force two-norm initial, final = 49.6978 49.6978 Force max component initial, final = 28.9762 28.9762 Final line search alpha, max atom move = 2.57128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 68.12 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.31 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.61 Other | | 0.0004098 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831 3.7545753 3.7545753 5412.3643 5377.2302 5382.5298 5477.3329 3.7545753 0 1832 3.7545753 3.7545753 5412.3643 5377.2302 5382.5298 5477.3329 3.7545753 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75457525806 3.75457525806 3.75457525806 Force two-norm initial, final = 49.8171 49.8171 Force max component initial, final = 29.1061 29.1061 Final line search alpha, max atom move = 2.5598e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 68.57 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.36 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004044 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832 3.7857558 3.7857558 5400.8809 5346.069 5383.2686 5473.3051 3.7857558 0 1833 3.7857558 3.7857558 5400.8809 5346.069 5383.2686 5473.3051 3.7857558 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78575583383 3.78575583383 3.78575583383 Force two-norm initial, final = 49.712 49.712 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018325 | 0.0018325 | 0.0018325 | 0.0 | 66.44 Neigh | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 12.88 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004103 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833 3.8236777 3.8236777 5332.972 5228.8781 5377.4018 5392.636 3.8236777 0 1834 3.8236777 3.8236777 5332.972 5228.8781 5377.4018 5392.636 3.8236777 0 Loop time of 0.00272512 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82367774674 3.82367774674 3.82367774674 Force two-norm initial, final = 49.0892 49.0892 Force max component initial, final = 28.656 28.656 Final line search alpha, max atom move = 2.60001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 68.60 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.19 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004168 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834 3.8447143 3.8447143 5338.9393 5239.4613 5378.3978 5398.9589 3.8447143 0 1835 3.8447143 3.8447143 5338.9393 5239.4613 5378.3978 5398.9589 3.8447143 0 Loop time of 0.00277209 on 1 procs for 1 steps with 116 atoms 144.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84471426688 3.84471426688 3.84471426688 Force two-norm initial, final = 49.1438 49.1438 Force max component initial, final = 28.6896 28.6896 Final line search alpha, max atom move = 2.59696e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001915 | 0.001915 | 0.001915 | 0.0 | 69.08 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.13 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004094 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835 3.8476494 3.8476494 5350.5873 5258.4605 5379.6791 5413.6224 3.8476494 0 1836 3.8476494 3.8476494 5350.5873 5258.4605 5379.6791 5413.6224 3.8476494 0 Loop time of 0.00279403 on 1 procs for 1 steps with 116 atoms 143.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84764939345 3.84764939345 3.84764939345 Force two-norm initial, final = 49.2505 49.2505 Force max component initial, final = 28.7675 28.7675 Final line search alpha, max atom move = 2.58993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001894 | 0.001894 | 0.001894 | 0.0 | 67.79 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.16 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004439 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836 3.832776 3.832776 5326.9866 5219.1245 5376.9596 5384.8758 3.832776 0 1837 3.832776 3.832776 5326.9866 5219.1245 5376.9596 5384.8758 3.832776 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83277603558 3.83277603558 3.83277603558 Force two-norm initial, final = 49.0345 49.0345 Force max component initial, final = 28.6148 28.6148 Final line search alpha, max atom move = 2.60375e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001869 | 0.001869 | 0.001869 | 0.0 | 68.26 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.85 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004079 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837 3.7997968 3.7997968 5376.2178 5302.3155 5381.2363 5445.1017 3.7997968 0 1838 3.7997968 3.7997968 5376.2178 5302.3155 5381.2363 5445.1017 3.7997968 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79979682938 3.79979682938 3.79979682938 Force two-norm initial, final = 49.4855 49.4855 Force max component initial, final = 28.9348 28.9348 Final line search alpha, max atom move = 2.57495e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 68.28 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.58 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004179 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838 3.761385 3.761385 5418.5222 5383.8197 5383.7858 5487.961 3.761385 0 1839 3.761385 3.761385 5418.5222 5383.8197 5383.7858 5487.961 3.761385 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76138495516 3.76138495516 3.76138495516 Force two-norm initial, final = 49.874 49.874 Force max component initial, final = 29.1626 29.1626 Final line search alpha, max atom move = 2.55485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 68.57 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.26 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004148 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839 3.7537243 3.7537243 5399.8215 5363.0912 5380.0097 5456.3637 3.7537243 0 1840 3.7537243 3.7537243 5399.8215 5363.0912 5380.0097 5456.3637 3.7537243 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7537242637 3.7537242637 3.7537242637 Force two-norm initial, final = 49.7012 49.7012 Force max component initial, final = 28.9946 28.9946 Final line search alpha, max atom move = 2.56964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 68.58 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.26 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004041 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840 3.7515018 3.7515018 5410.5258 5382.1523 5389.7267 5459.6983 3.7515018 0 1841 3.7515018 3.7515018 5410.5258 5382.1523 5389.7267 5459.6983 3.7515018 0 Loop time of 0.00276709 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75150180947 3.75150180947 3.75150180947 Force two-norm initial, final = 49.7994 49.7994 Force max component initial, final = 29.0124 29.0124 Final line search alpha, max atom move = 2.56807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 68.14 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.12 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.48 Other | | 0.0004332 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841 3.7473753 3.7473753 5402.4428 5384.416 5384.1546 5438.7578 3.7473753 0 1842 3.7473753 3.7473753 5402.4428 5384.416 5384.1546 5438.7578 3.7473753 0 Loop time of 0.00277591 on 1 procs for 1 steps with 116 atoms 144.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74737531862 3.74737531862 3.74737531862 Force two-norm initial, final = 49.7245 49.7245 Force max component initial, final = 28.9011 28.9011 Final line search alpha, max atom move = 2.57796e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 66.10 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.23 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.92 Other | | 0.000483 | | | 17.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842 3.7370175 3.7370175 5351.0172 5356.4101 5334.5853 5362.0563 3.7370175 0 1843 3.7370175 3.7370175 5351.0172 5356.4101 5334.5853 5362.0563 3.7370175 0 Loop time of 0.00367117 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 = 3.73701747928 3.73701747928 3.73701747928 Force two-norm initial, final = 49.2507 49.2507 Force max component initial, final = 28.4935 28.4935 Final line search alpha, max atom move = 2.61483e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025718 | 0.0025718 | 0.0025718 | 0.0 | 70.05 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 7.60 Comm | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.38 Other | | 0.000607 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843 3.7210327 3.7210327 5307.091 5340.4078 5284.3141 5296.5511 3.7210327 0 1844 3.7210327 3.7210327 5307.091 5340.4078 5284.3141 5296.5511 3.7210327 0 Loop time of 0.00317383 on 1 procs for 1 steps with 116 atoms 126.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72103274252 3.72103274252 3.72103274252 Force two-norm initial, final = 48.8469 48.8469 Force max component initial, final = 28.3785 28.3785 Final line search alpha, max atom move = 2.62543e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020761 | 0.0020761 | 0.0020761 | 0.0 | 65.41 Neigh | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 12.10 Comm | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.44 Other | | 0.0005126 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844 3.712458 3.712458 5319.5161 5362.8184 5279.9957 5315.7343 3.712458 0 1845 3.712458 3.712458 5319.5161 5362.8184 5279.9957 5315.7343 3.712458 0 Loop time of 0.00273585 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71245796032 3.71245796032 3.71245796032 Force two-norm initial, final = 48.9617 48.9617 Force max component initial, final = 28.4976 28.4976 Final line search alpha, max atom move = 2.61446e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018754 | 0.0018754 | 0.0018754 | 0.0 | 68.55 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.27 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004203 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845 3.7190264 3.7190264 5371.509 5403.8564 5313.4396 5397.231 3.7190264 0 1846 3.7190264 3.7190264 5371.509 5403.8564 5313.4396 5397.231 3.7190264 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71902636229 3.71902636229 3.71902636229 Force two-norm initial, final = 49.4407 49.4407 Force max component initial, final = 28.7156 28.7156 Final line search alpha, max atom move = 2.59461e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 68.81 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 10.28 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.000402 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846 3.7323881 3.7323881 5416.3858 5431.4755 5350.2034 5467.4786 3.7323881 0 1847 3.7323881 3.7323881 5416.3858 5431.4755 5350.2034 5467.4786 3.7323881 0 Loop time of 0.00269389 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73238806895 3.73238806895 3.73238806895 Force two-norm initial, final = 49.8543 49.8543 Force max component initial, final = 29.0537 29.0537 Final line search alpha, max atom move = 2.56442e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 68.71 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.13 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004082 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847 3.7372916 3.7372916 5436.7826 5441.5332 5371.1691 5497.6454 3.7372916 0 1848 3.7372916 3.7372916 5436.7826 5441.5332 5371.1691 5497.6454 3.7372916 0 Loop time of 0.00273585 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73729160294 3.73729160294 3.73729160294 Force two-norm initial, final = 50.0423 50.0423 Force max component initial, final = 29.214 29.214 Final line search alpha, max atom move = 2.55034e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 69.05 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.24 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.51 Other | | 0.000407 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848 3.7295038 3.7295038 5427.8566 5434.4459 5371.8513 5477.2727 3.7295038 0 1849 3.7295038 3.7295038 5427.8566 5434.4459 5371.8513 5477.2727 3.7295038 0 Loop time of 0.00273514 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295038062 3.7295038062 3.7295038062 Force two-norm initial, final = 49.9594 49.9594 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018544 | 0.0018544 | 0.0018544 | 0.0 | 67.80 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.20 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.000438 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849 3.7223339 3.7223339 5392.1114 5408.9363 5350.6002 5416.7976 3.7223339 0 1850 3.7223339 3.7223339 5392.1114 5408.9363 5350.6002 5416.7976 3.7223339 0 Loop time of 0.00272822 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72233389231 3.72233389231 3.72233389231 Force two-norm initial, final = 49.6296 49.6296 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 67.65 Neigh | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 9.87 Comm | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 7.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004163 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850 3.7294357 3.7294357 5340.8097 5367.7072 5314.2008 5340.5211 3.7294357 0 1851 3.7294357 3.7294357 5340.8097 5367.7072 5314.2008 5340.5211 3.7294357 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72943566475 3.72943566475 3.72943566475 Force two-norm initial, final = 49.1571 49.1571 Force max component initial, final = 28.5235 28.5235 Final line search alpha, max atom move = 2.61208e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001862 | 0.001862 | 0.001862 | 0.0 | 68.71 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.41 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.59 Other | | 0.0003991 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 1852 3.7501657 3.7501657 5306.1612 5331.7721 5283.7536 5302.9578 3.7501657 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75016567424 3.75016567424 3.75016567424 Force two-norm initial, final = 48.8382 48.8382 Force max component initial, final = 28.3326 28.3326 Final line search alpha, max atom move = 2.62969e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 68.17 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.40 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.000421 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 1853 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 Loop time of 0.00493097 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 = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8155 48.8155 Force max component initial, final = 28.3432 28.3432 Final line search alpha, max atom move = 2.6287e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0036428 | 0.0036428 | 0.0036428 | 0.0 | 73.88 Neigh | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 6.71 Comm | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 4.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.40 Other | | 0.0007083 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853 3.7498728 3.7498728 5343.0587 5348.2283 5322.3152 5358.6325 3.7498728 0 1854 3.7498728 3.7498728 5343.0587 5348.2283 5322.3152 5358.6325 3.7498728 0 Loop time of 0.00398397 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 = 3.74987276704 3.74987276704 3.74987276704 Force two-norm initial, final = 49.1776 49.1776 Force max component initial, final = 28.4753 28.4753 Final line search alpha, max atom move = 2.61651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026941 | 0.0026941 | 0.0026941 | 0.0 | 67.62 Neigh | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 10.87 Comm | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.33 Other | | 0.0006301 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854 3.7581912 3.7581912 5400.2874 5380.54 5377.5989 5442.7233 3.7581912 0 1855 3.7581912 3.7581912 5400.2874 5380.54 5377.5989 5442.7233 3.7581912 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75819119189 3.75819119189 3.75819119189 Force two-norm initial, final = 49.7049 49.7049 Force max component initial, final = 28.9222 28.9222 Final line search alpha, max atom move = 2.57608e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 69.67 Neigh | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 10.08 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.000391 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855 3.7558042 3.7558042 5414.2914 5382.6725 5389.887 5470.3148 3.7558042 0 1856 3.7558042 3.7558042 5414.2914 5382.6725 5389.887 5470.3148 3.7558042 0 Loop time of 0.00264502 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75580417197 3.75580417197 3.75580417197 Force two-norm initial, final = 49.8343 49.8343 Force max component initial, final = 29.0688 29.0688 Final line search alpha, max atom move = 2.56309e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 69.29 Neigh | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 10.19 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0003896 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856 3.7522429 3.7522429 5401.1409 5361.6681 5377.4761 5464.2785 3.7522429 0 1857 3.7522429 3.7522429 5401.1409 5361.6681 5377.4761 5464.2785 3.7522429 0 Loop time of 0.00429797 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 = 3.75224286387 3.75224286387 3.75224286387 Force two-norm initial, final = 49.7137 49.7137 Force max component initial, final = 29.0367 29.0367 Final line search alpha, max atom move = 2.56592e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030181 | 0.0030181 | 0.0030181 | 0.0 | 70.22 Neigh | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 7.89 Comm | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 5.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.43 Other | | 0.0007 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857 3.7635167 3.7635167 5420.1728 5382.9383 5381.0268 5496.5532 3.7635167 0 1858 3.7635167 3.7635167 5420.1728 5382.9383 5381.0268 5496.5532 3.7635167 0 Loop time of 0.00449705 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 = 3.76351665641 3.76351665641 3.76351665641 Force two-norm initial, final = 49.8896 49.8896 Force max component initial, final = 29.2082 29.2082 Final line search alpha, max atom move = 2.55085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030506 | 0.0030506 | 0.0030506 | 0.0 | 67.83 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 9.89 Comm | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.35 Other | | 0.0007353 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858 3.80443 3.80443 5369.093 5288.523 5376.7138 5442.0423 3.80443 0 1859 3.80443 3.80443 5369.093 5288.523 5376.7138 5442.0423 3.80443 0 Loop time of 0.00446296 on 1 procs for 1 steps with 116 atoms 179.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80442999869 3.80442999869 3.80442999869 Force two-norm initial, final = 49.4204 49.4204 Force max component initial, final = 28.9185 28.9185 Final line search alpha, max atom move = 2.5764e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003032 | 0.003032 | 0.003032 | 0.0 | 67.94 Neigh | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 10.02 Comm | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007274 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859 3.8358129 3.8358129 5327.6906 5218.9778 5372.6001 5391.4939 3.8358129 0 1860 3.8358129 3.8358129 5327.6906 5218.9778 5372.6001 5391.4939 3.8358129 0 Loop time of 0.00450182 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 = 3.8358128668 3.8358128668 3.8358128668 Force two-norm initial, final = 49.0411 49.0411 Force max component initial, final = 28.6499 28.6499 Final line search alpha, max atom move = 2.60056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030339 | 0.0030339 | 0.0030339 | 0.0 | 67.39 Neigh | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 9.99 Comm | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.48 Other | | 0.0007613 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860 3.8480731 3.8480731 5347.8489 5252.7533 5374.9758 5415.8177 3.8480731 0 1861 3.8480731 3.8480731 5347.8489 5252.7533 5374.9758 5415.8177 3.8480731 0 Loop time of 0.0029881 on 1 procs for 1 steps with 116 atoms 133.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84807305356 3.84807305356 3.84807305356 Force two-norm initial, final = 49.2256 49.2256 Force max component initial, final = 28.7792 28.7792 Final line search alpha, max atom move = 2.58888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001971 | 0.001971 | 0.001971 | 0.0 | 65.96 Neigh | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 13.19 Comm | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.34 Other | | 0.0004447 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1576 ave 1576 max 1576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861 3.8419849 3.8419849 5330.6251 5224.3669 5372.9678 5394.5407 3.8419849 0 1862 3.8419849 3.8419849 5330.6251 5224.3669 5372.9678 5394.5407 3.8419849 0 Loop time of 0.00272512 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84198491078 3.84198491078 3.84198491078 Force two-norm initial, final = 49.0678 49.0678 Force max component initial, final = 28.6661 28.6661 Final line search alpha, max atom move = 2.59909e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 67.46 Neigh | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 9.92 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.51 Other | | 0.000452 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862 3.8169437 3.8169437 5345.0618 5247.6622 5374.2877 5413.2354 3.8169437 0 1863 3.8169437 3.8169437 5345.0618 5247.6622 5374.2877 5413.2354 3.8169437 0 Loop time of 0.00388288 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 = 3.81694374251 3.81694374251 3.81694374251 Force two-norm initial, final = 49.2001 49.2001 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027456 | 0.0027456 | 0.0027456 | 0.0 | 70.71 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 7.13 Comm | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.41 Other | | 0.0006425 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863 3.7759671 3.7759671 5413.6034 5368.1384 5380.8161 5491.8557 3.7759671 0 1864 3.7759671 3.7759671 5413.6034 5368.1384 5380.8161 5491.8557 3.7759671 0 Loop time of 0.00445604 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 = 3.77596712606 3.77596712606 3.77596712606 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 29.1832 29.1832 Final line search alpha, max atom move = 2.55303e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003001 | 0.003001 | 0.003001 | 0.0 | 67.35 Neigh | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 10.10 Comm | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.41 Other | | 0.0007212 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864 3.7513833 3.7513833 5402.7912 5360.7365 5378.1567 5469.4805 3.7513833 0 1865 3.7513833 3.7513833 5402.7912 5360.7365 5378.1567 5469.4805 3.7513833 0 Loop time of 0.00450301 on 1 procs for 1 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 = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7291 49.7291 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031083 | 0.0031083 | 0.0031083 | 0.0 | 69.03 Neigh | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 9.46 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0007157 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865 3.7539024 3.7539024 5407.4455 5373.6054 5383.5042 5465.2269 3.7539024 0 1866 3.7539024 3.7539024 5407.4455 5373.6054 5383.5042 5465.2269 3.7539024 0 Loop time of 0.00443411 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 = 3.75390243449 3.75390243449 3.75390243449 Force two-norm initial, final = 49.7714 49.7714 Force max component initial, final = 29.0417 29.0417 Final line search alpha, max atom move = 2.56547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003016 | 0.003016 | 0.003016 | 0.0 | 68.02 Neigh | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 9.59 Comm | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.40 Other | | 0.0007327 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866 3.7583597 3.7583597 5410.297 5385.4268 5386.7807 5458.6836 3.7583597 0 1867 3.7583597 3.7583597 5410.297 5385.4268 5386.7807 5458.6836 3.7583597 0 Loop time of 0.00322104 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75835968314 3.75835968314 3.75835968314 Force two-norm initial, final = 49.7972 49.7972 Force max component initial, final = 29.007 29.007 Final line search alpha, max atom move = 2.56855e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002094 | 0.002094 | 0.002094 | 0.0 | 65.01 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 13.63 Comm | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.33 Other | | 0.0005007 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867 3.7540526 3.7540526 5365.9599 5361.1585 5344.763 5391.9583 3.7540526 0 1868 3.7540526 3.7540526 5365.9599 5361.1585 5344.763 5391.9583 3.7540526 0 Loop time of 0.00317597 on 1 procs for 1 steps with 116 atoms 125.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75405263003 3.75405263003 3.75405263003 Force two-norm initial, final = 49.3885 49.3885 Force max component initial, final = 28.6524 28.6524 Final line search alpha, max atom move = 2.60033e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 68.52 Neigh | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 8.59 Comm | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 5.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.44 Other | | 0.0005481 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868 3.7382512 3.7382512 5310.5613 5333.6122 5290.1071 5307.9646 3.7382512 0 1869 3.7382512 3.7382512 5310.5613 5333.6122 5290.1071 5307.9646 3.7382512 0 Loop time of 0.00413489 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 = 3.73825123421 3.73825123421 3.73825123421 Force two-norm initial, final = 48.8786 48.8786 Force max component initial, final = 28.3424 28.3424 Final line search alpha, max atom move = 2.62878e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027854 | 0.0027854 | 0.0027854 | 0.0 | 67.36 Neigh | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 9.80 Comm | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.44 Other | | 0.0007048 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869 3.7212254 3.7212254 5307.4855 5346.2627 5279.3739 5296.8198 3.7212254 0 1870 3.7212254 3.7212254 5307.4855 5346.2627 5279.3739 5296.8198 3.7212254 0 Loop time of 0.00416994 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 = 3.72122541909 3.72122541909 3.72122541909 Force two-norm initial, final = 48.8508 48.8508 Force max component initial, final = 28.4096 28.4096 Final line search alpha, max atom move = 2.62256e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028565 | 0.0028565 | 0.0028565 | 0.0 | 68.50 Neigh | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 9.57 Comm | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.35 Other | | 0.0006678 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870 3.7165367 3.7165367 5354.1955 5387.528 5309.5047 5365.5539 3.7165367 0 1871 3.7165367 3.7165367 5354.1955 5387.528 5309.5047 5365.5539 3.7165367 0 Loop time of 0.00441003 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 = 3.71653667829 3.71653667829 3.71653667829 Force two-norm initial, final = 49.2808 49.2808 Force max component initial, final = 28.6289 28.6289 Final line search alpha, max atom move = 2.60247e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029678 | 0.0029678 | 0.0029678 | 0.0 | 67.30 Neigh | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 10.97 Comm | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.30 Other | | 0.0007064 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871 3.7262946 3.7262946 5407.0532 5424.1332 5348.3222 5448.7042 3.7262946 0 1872 3.7262946 3.7262946 5407.0532 5424.1332 5348.3222 5448.7042 3.7262946 0 Loop time of 0.002671 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72629462291 3.72629462291 3.72629462291 Force two-norm initial, final = 49.7679 49.7679 Force max component initial, final = 28.9539 28.9539 Final line search alpha, max atom move = 2.57325e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 69.35 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.22 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.27 Other | | 0.000392 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872 3.7372916 3.7372916 5436.7826 5441.2743 5371.428 5497.6454 3.7372916 0 1873 3.7372916 3.7372916 5436.7826 5441.2743 5371.428 5497.6454 3.7372916 0 Loop time of 0.00419593 on 1 procs for 1 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 = 3.73729160294 3.73729160294 3.73729160294 Force two-norm initial, final = 50.0423 50.0423 Force max component initial, final = 29.214 29.214 Final line search alpha, max atom move = 2.55034e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031271 | 0.0031271 | 0.0031271 | 0.0 | 74.53 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 6.48 Comm | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 4.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.28 Other | | 0.0005939 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873 3.7355846 3.7355846 5436.6446 5440.5488 5374.1933 5495.1915 3.7355846 0 1874 3.7355846 3.7355846 5436.6446 5440.5488 5374.1933 5495.1915 3.7355846 0 Loop time of 0.00286388 on 1 procs for 1 steps with 116 atoms 139.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73558462711 3.73558462711 3.73558462711 Force two-norm initial, final = 50.0408 50.0408 Force max component initial, final = 29.201 29.201 Final line search alpha, max atom move = 2.55148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 66.41 Neigh | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 12.99 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.40 Other | | 0.0004225 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874 3.7246356 3.7246356 5408.0623 5422.6696 5354.9954 5446.5217 3.7246356 0 1875 3.7246356 3.7246356 5408.0623 5422.6696 5354.9954 5446.5217 3.7246356 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72463557709 3.72463557709 3.72463557709 Force two-norm initial, final = 49.7769 49.7769 Force max component initial, final = 28.9423 28.9423 Final line search alpha, max atom move = 2.57428e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001862 | 0.001862 | 0.001862 | 0.0 | 68.13 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.09 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004086 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875 3.7197557 3.7197557 5356.0422 5384.6016 5319.4087 5364.1163 3.7197557 0 1876 3.7197557 3.7197557 5356.0422 5384.6016 5319.4087 5364.1163 3.7197557 0 Loop time of 0.0036571 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 = 3.71975571549 3.71975571549 3.71975571549 Force two-norm initial, final = 49.2975 49.2975 Force max component initial, final = 28.6133 28.6133 Final line search alpha, max atom move = 2.60389e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026045 | 0.0026045 | 0.0026045 | 0.0 | 71.22 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 7.55 Comm | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.43 Other | | 0.0005677 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876 3.7308884 3.7308884 5308.615 5342.5431 5283.7944 5299.5073 3.7308884 0 1877 3.7308884 3.7308884 5308.615 5342.5431 5283.7944 5299.5073 3.7308884 0 Loop time of 0.00270414 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73088835058 3.73088835058 3.73088835058 Force two-norm initial, final = 48.861 48.861 Force max component initial, final = 28.3898 28.3898 Final line search alpha, max atom move = 2.62439e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 69.18 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.28 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0003934 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877 3.7514164 3.7514164 5309.0232 5328.5987 5287.0444 5311.4265 3.7514164 0 1878 3.7514164 3.7514164 5309.0232 5328.5987 5287.0444 5311.4265 3.7514164 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75141638295 3.75141638295 3.75141638295 Force two-norm initial, final = 48.8644 48.8644 Force max component initial, final = 28.3157 28.3157 Final line search alpha, max atom move = 2.63125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 69.40 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.06 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004032 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 1878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878 3.7667238 3.7667238 5358.6315 5352.7801 5333.6868 5389.4274 3.7667238 0 1879 3.7667238 3.7667238 5358.6315 5352.7801 5333.6868 5389.4274 3.7667238 0 Loop time of 0.00268483 on 1 procs for 1 steps with 116 atoms 149.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76672381723 3.76672381723 3.76672381723 Force two-norm initial, final = 49.3211 49.3211 Force max component initial, final = 28.639 28.639 Final line search alpha, max atom move = 2.60155e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 68.76 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.69 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.52 Other | | 0.000391 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879 3.7666552 3.7666552 5409.1885 5381.9323 5381.7326 5463.9005 3.7666552 0 1880 3.7666552 3.7666552 5409.1885 5381.9323 5381.7326 5463.9005 3.7666552 0 Loop time of 0.00271797 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76665521208 3.76665521208 3.76665521208 Force two-norm initial, final = 49.7873 49.7873 Force max component initial, final = 29.0347 29.0347 Final line search alpha, max atom move = 2.5661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 68.32 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.31 Comm | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004308 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880 3.7545753 3.7545753 5412.3643 5374.911 5384.8491 5477.3329 3.7545753 0 1881 3.7545753 3.7545753 5412.3643 5374.911 5384.8491 5477.3329 3.7545753 0 Loop time of 0.004076 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 = 3.75457525806 3.75457525806 3.75457525806 Force two-norm initial, final = 49.8171 49.8171 Force max component initial, final = 29.1061 29.1061 Final line search alpha, max atom move = 2.5598e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 67.95 Neigh | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 8.27 Comm | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.26 Other | | 0.0007007 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881 3.7498531 3.7498531 5409.4081 5368.2526 5376.34 5483.6316 3.7498531 0 1882 3.7498531 3.7498531 5409.4081 5368.2526 5376.34 5483.6316 3.7498531 0 Loop time of 0.00422597 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 = 3.74985314088 3.74985314088 3.74985314088 Force two-norm initial, final = 49.7904 49.7904 Force max component initial, final = 29.1395 29.1395 Final line search alpha, max atom move = 2.55686e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 67.13 Neigh | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 10.91 Comm | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.56 Other | | 0.000679 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882 3.779417 3.779417 5412.2765 5361.7769 5377.8568 5497.1958 3.779417 0 1883 3.779417 3.779417 5412.2765 5361.7769 5377.8568 5497.1958 3.779417 0 Loop time of 0.00269294 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77941702727 3.77941702727 3.77941702727 Force two-norm initial, final = 49.8176 49.8176 Force max component initial, final = 29.2116 29.2116 Final line search alpha, max atom move = 2.55055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 69.12 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.29 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004017 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883 3.8202046 3.8202046 5342.7375 5240.6295 5370.253 5417.3299 3.8202046 0 1884 3.8202046 3.8202046 5342.7375 5240.6295 5370.253 5417.3299 3.8202046 0 Loop time of 0.00315905 on 1 procs for 1 steps with 116 atoms 126.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8202046382 3.8202046382 3.8202046382 Force two-norm initial, final = 49.1792 49.1792 Force max component initial, final = 28.7872 28.7872 Final line search alpha, max atom move = 2.58816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023384 | 0.0023384 | 0.0023384 | 0.0 | 74.02 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 8.61 Comm | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 4.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.38 Other | | 0.000392 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884 3.8427776 3.8427776 5330.8809 5222.3161 5368.8351 5401.4916 3.8427776 0 1885 3.8427776 3.8427776 5330.8809 5222.3161 5368.8351 5401.4916 3.8427776 0 Loop time of 0.00276685 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84277764847 3.84277764847 3.84277764847 Force two-norm initial, final = 49.0705 49.0705 Force max component initial, final = 28.7031 28.7031 Final line search alpha, max atom move = 2.59574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019405 | 0.0019405 | 0.0019405 | 0.0 | 70.13 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 9.98 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.54 Other | | 0.0003886 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885 3.8459189 3.8459189 5339.0837 5235.9028 5369.8313 5411.517 3.8459189 0 1886 3.8459189 3.8459189 5339.0837 5235.9028 5369.8313 5411.517 3.8459189 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8459188654 3.8459188654 3.8459188654 Force two-norm initial, final = 49.1456 49.1456 Force max component initial, final = 28.7563 28.7563 Final line search alpha, max atom move = 2.59094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 68.80 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.12 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004122 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886 3.8299912 3.8299912 5331.7019 5222.3771 5368.9816 5403.747 3.8299912 0 1887 3.8299912 3.8299912 5331.7019 5222.3771 5368.9816 5403.747 3.8299912 0 Loop time of 0.00259805 on 1 procs for 1 steps with 116 atoms 154.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82999117637 3.82999117637 3.82999117637 Force two-norm initial, final = 49.0781 49.0781 Force max component initial, final = 28.715 28.715 Final line search alpha, max atom move = 5.18932e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 68.59 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.54 Comm | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.39 Other | | 0.0003891 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887 3.7942078 3.7942078 5392.2794 5325.3429 5375.8258 5475.6696 3.7942078 0 1888 3.7942078 3.7942078 5392.2794 5325.3429 5375.8258 5475.6696 3.7942078 0 Loop time of 0.00268984 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79420782624 3.79420782624 3.79420782624 Force two-norm initial, final = 49.6337 49.6337 Force max component initial, final = 29.0972 29.0972 Final line search alpha, max atom move = 2.56058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 68.53 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.56 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004094 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888 3.7552917 3.7552917 5420.3343 5383.3659 5377.9644 5499.6725 3.7552917 0 1889 3.7552917 3.7552917 5420.3343 5383.3659 5377.9644 5499.6725 3.7552917 0 Loop time of 0.00268102 on 1 procs for 1 steps with 116 atoms 149.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75529172853 3.75529172853 3.75529172853 Force two-norm initial, final = 49.8913 49.8913 Force max component initial, final = 29.2248 29.2248 Final line search alpha, max atom move = 2.5494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 69.09 Neigh | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 10.07 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004058 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889 3.7513833 3.7513833 5402.7912 5363.4403 5375.4529 5469.4805 3.7513833 0 1890 3.7513833 3.7513833 5402.7912 5363.4403 5375.4529 5469.4805 3.7513833 0 Loop time of 0.0032258 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75138329558 3.75138329558 3.75138329558 Force two-norm initial, final = 49.7291 49.7291 Force max component initial, final = 29.0643 29.0643 Final line search alpha, max atom move = 2.56348e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022843 | 0.0022843 | 0.0022843 | 0.0 | 70.81 Neigh | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 8.57 Comm | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.37 Other | | 0.0004821 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890 3.7633519 3.7633519 5415.9767 5384.4274 5387.973 5475.5297 3.7633519 0 1891 3.7633519 3.7633519 5415.9767 5384.4274 5387.973 5475.5297 3.7633519 0 Loop time of 0.00332999 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76335187457 3.76335187457 3.76335187457 Force two-norm initial, final = 49.85 49.85 Force max component initial, final = 29.0965 29.0965 Final line search alpha, max atom move = 2.56065e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 66.41 Neigh | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 13.18 Comm | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.29 Other | | 0.0004842 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891 3.768509 3.768509 5380.1345 5365.54 5354.3598 5420.5036 3.768509 0 1892 3.768509 3.768509 5380.1345 5365.54 5354.3598 5420.5036 3.768509 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7685089971 3.7685089971 3.7685089971 Force two-norm initial, final = 49.5193 49.5193 Force max component initial, final = 28.8041 28.8041 Final line search alpha, max atom move = 2.58664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 69.44 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.62 Comm | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0003934 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892 3.7577952 3.7577952 5320.8576 5332.8021 5297.7766 5331.9942 3.7577952 0 1893 3.7577952 3.7577952 5320.8576 5332.8021 5297.7766 5331.9942 3.7577952 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75779524433 3.75779524433 3.75779524433 Force two-norm initial, final = 48.9733 48.9733 Force max component initial, final = 28.338 28.338 Final line search alpha, max atom move = 2.62918e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 69.00 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.60 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.55 Other | | 0.0003877 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893 3.7373751 3.7373751 5303.0881 5333.9736 5280.1859 5295.1047 3.7373751 0 1894 3.7373751 3.7373751 5303.0881 5333.9736 5280.1859 5295.1047 3.7373751 0 Loop time of 0.00267696 on 1 procs for 1 steps with 116 atoms 149.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73737507391 3.73737507391 3.73737507391 Force two-norm initial, final = 48.81 48.81 Force max component initial, final = 28.3443 28.3443 Final line search alpha, max atom move = 2.6286e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 68.64 Neigh | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 10.09 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.48 Other | | 0.0004036 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1576 ave 1576 max 1576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894 3.7217355 3.7217355 5336.2851 5368.8595 5304.5308 5335.4649 3.7217355 0 1895 3.7217355 3.7217355 5336.2851 5368.8595 5304.5308 5335.4649 3.7217355 0 Loop time of 0.00373387 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 = 3.72173546435 3.72173546435 3.72173546435 Force two-norm initial, final = 49.1156 49.1156 Force max component initial, final = 28.5297 28.5297 Final line search alpha, max atom move = 2.61152e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026302 | 0.0026302 | 0.0026302 | 0.0 | 70.44 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 7.96 Comm | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.21 Other | | 0.0006027 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895 3.7215558 3.7215558 5393.3125 5412.485 5344.9248 5422.5276 3.7215558 0 1896 3.7215558 3.7215558 5393.3125 5412.485 5344.9248 5422.5276 3.7215558 0 Loop time of 0.00445604 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 = 3.72155584922 3.72155584922 3.72155584922 Force two-norm initial, final = 49.6409 49.6409 Force max component initial, final = 28.8148 28.8148 Final line search alpha, max atom move = 2.58567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030181 | 0.0030181 | 0.0030181 | 0.0 | 67.73 Neigh | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 10.06 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.41 Other | | 0.0007207 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896 3.7322417 3.7322417 5429.7869 5436.4629 5369.8779 5483.0201 3.7322417 0 1897 3.7322417 3.7322417 5429.7869 5436.4629 5369.8779 5483.0201 3.7322417 0 Loop time of 0.00377512 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 = 3.73224173546 3.73224173546 3.73224173546 Force two-norm initial, final = 49.9775 49.9775 Force max component initial, final = 29.1363 29.1363 Final line search alpha, max atom move = 2.55715e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025096 | 0.0025096 | 0.0025096 | 0.0 | 66.48 Neigh | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 11.81 Comm | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.35 Other | | 0.0006094 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897 3.7384883 3.7384883 5441.0863 5443.4501 5375.1642 5504.6447 3.7384883 0 1898 3.7384883 3.7384883 5441.0863 5443.4501 5375.1642 5504.6447 3.7384883 0 Loop time of 0.00264788 on 1 procs for 1 steps with 116 atoms 151.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7384883049 3.7384883049 3.7384883049 Force two-norm initial, final = 50.082 50.082 Force max component initial, final = 29.2512 29.2512 Final line search alpha, max atom move = 2.5471e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 69.30 Neigh | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 10.25 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.000387 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898 3.7306107 3.7306107 5419.2692 5431.5593 5357.6885 5468.5597 3.7306107 0 1899 3.7306107 3.7306107 5419.2692 5431.5593 5357.6885 5468.5597 3.7306107 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73061065569 3.73061065569 3.73061065569 Force two-norm initial, final = 49.8806 49.8806 Force max component initial, final = 29.0595 29.0595 Final line search alpha, max atom move = 2.56391e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 67.89 Neigh | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 11.39 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0003998 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899 3.7186731 3.7186731 5374.7289 5402.4805 5324.2998 5397.4065 3.7186731 0 1900 3.7186731 3.7186731 5374.7289 5402.4805 5324.2998 5397.4065 3.7186731 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71867308738 3.71867308738 3.71867308738 Force two-norm initial, final = 49.4699 49.4699 Force max component initial, final = 28.7083 28.7083 Final line search alpha, max atom move = 2.59527e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 68.61 Neigh | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 10.20 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004208 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900 3.7178679 3.7178679 5318.1204 5357.6146 5285.1557 5311.5908 3.7178679 0 1901 3.7178679 3.7178679 5318.1204 5357.6146 5285.1557 5311.5908 3.7178679 0 Loop time of 0.00264788 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71786792833 3.71786792833 3.71786792833 Force two-norm initial, final = 48.9487 48.9487 Force max component initial, final = 28.4699 28.4699 Final line search alpha, max atom move = 2.617e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 68.68 Neigh | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 10.13 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.51 Other | | 0.0004025 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 1902 3.7319222 3.7319222 5303.6886 5333.7689 5281.7473 5295.5497 3.7319222 0 Loop time of 0.00272512 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8155 48.8155 Force max component initial, final = 28.3432 28.3432 Final line search alpha, max atom move = 2.6287e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 67.95 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.57 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004187 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 1903 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.0025 49.0025 Force max component initial, final = 28.4297 28.4297 Final line search alpha, max atom move = 2.62071e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 67.66 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.58 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004225 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903 3.7288528 3.7288528 5377.9807 5374.1288 5366.1966 5393.6165 3.7288528 0 1904 3.7288528 3.7288528 5377.9807 5374.1288 5366.1966 5393.6165 3.7288528 0 Loop time of 0.00414205 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 = 3.72885283971 3.72885283971 3.72885283971 Force two-norm initial, final = 49.4989 49.4989 Force max component initial, final = 28.6612 28.6612 Final line search alpha, max atom move = 2.59953e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00281 | 0.00281 | 0.00281 | 0.0 | 67.84 Neigh | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 9.95 Comm | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.32 Other | | 0.0006821 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904 3.7394393 3.7394393 5409.1767 5388.7331 5394.446 5444.3509 3.7394393 0 1905 3.7394393 3.7394393 5409.1767 5388.7331 5394.446 5444.3509 3.7394393 0 Loop time of 0.00270295 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73943928864 3.73943928864 3.73943928864 Force two-norm initial, final = 49.7864 49.7864 Force max component initial, final = 28.9308 28.9308 Final line search alpha, max atom move = 2.57531e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 68.50 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.58 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004082 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905 3.7497993 3.7497993 5395.5149 5369.2042 5377.8315 5439.509 3.7497993 0 1906 3.7497993 3.7497993 5395.5149 5369.2042 5377.8315 5439.509 3.7497993 0 Loop time of 0.00295711 on 1 procs for 1 steps with 116 atoms 135.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74979927112 3.74979927112 3.74979927112 Force two-norm initial, final = 49.661 49.661 Force max component initial, final = 28.9051 28.9051 Final line search alpha, max atom move = 2.5776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 68.18 Neigh | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 11.32 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.30 Other | | 0.0004423 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906 3.7536333 3.7536333 5399.4709 5361.8724 5383.6518 5452.8883 3.7536333 0 1907 3.7536333 3.7536333 5399.4709 5361.8724 5383.6518 5452.8883 3.7536333 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75363330643 3.75363330643 3.75363330643 Force two-norm initial, final = 49.6979 49.6979 Force max component initial, final = 28.9762 28.9762 Final line search alpha, max atom move = 2.57128e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 67.95 Neigh | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 10.57 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.58 Other | | 0.0004203 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907 3.7681607 3.7681607 5415.277 5377.5095 5387.3996 5480.9221 3.7681607 0 1908 3.7681607 3.7681607 5415.277 5377.5095 5387.3996 5480.9221 3.7681607 0 Loop time of 0.0027442 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76816065311 3.76816065311 3.76816065311 Force two-norm initial, final = 49.8439 49.8439 Force max component initial, final = 29.1251 29.1251 Final line search alpha, max atom move = 2.55813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 68.48 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.71 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004098 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908 3.8068653 3.8068653 5355.1155 5266.7462 5383.7276 5414.8728 3.8068653 0 1909 3.8068653 3.8068653 5355.1155 5266.7462 5383.7276 5414.8728 3.8068653 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80686530596 3.80686530596 3.80686530596 Force two-norm initial, final = 49.2918 49.2918 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 68.13 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.48 Comm | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 6.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.000412 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909 3.835653 3.835653 5328.6446 5221.8408 5382.1051 5381.9878 3.835653 0 1910 3.835653 3.835653 5328.6446 5221.8408 5382.1051 5381.9878 3.835653 0 Loop time of 0.00280595 on 1 procs for 1 steps with 116 atoms 142.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83565299222 3.83565299222 3.83565299222 Force two-norm initial, final = 49.0496 49.0496 Force max component initial, final = 28.6 28.6 Final line search alpha, max atom move = 2.60509e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 68.80 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.15 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.43 Other | | 0.0004196 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910 3.8470686 3.8470686 5359.7696 5273.1531 5385.3927 5420.7632 3.8470686 0 1911 3.8470686 3.8470686 5359.7696 5273.1531 5385.3927 5420.7632 3.8470686 0 Loop time of 0.00410199 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 = 3.8470686474 3.8470686474 3.8470686474 Force two-norm initial, final = 49.3345 49.3345 Force max component initial, final = 28.8055 28.8055 Final line search alpha, max atom move = 2.58652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028677 | 0.0028677 | 0.0028677 | 0.0 | 69.91 Neigh | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 7.14 Comm | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.37 Other | | 0.0007043 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911 3.8413982 3.8413982 5337.709 5237.0555 5383.113 5392.9586 3.8413982 0 1912 3.8413982 3.8413982 5337.709 5237.0555 5383.113 5392.9586 3.8413982 0 Loop time of 0.0043509 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 = 3.84139815388 3.84139815388 3.84139815388 Force two-norm initial, final = 49.1325 49.1325 Force max component initial, final = 28.6577 28.6577 Final line search alpha, max atom move = 2.59985e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028732 | 0.0028732 | 0.0028732 | 0.0 | 66.04 Neigh | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 11.22 Comm | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.0007293 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912 3.8182447 3.8182447 5336.0209 5233.9988 5382.3241 5391.74 3.8182447 0 1913 3.8182447 3.8182447 5336.0209 5233.9988 5382.3241 5391.74 3.8182447 0 Loop time of 0.00273204 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81824466007 3.81824466007 3.81824466007 Force two-norm initial, final = 49.1171 49.1171 Force max component initial, final = 28.6512 28.6512 Final line search alpha, max atom move = 2.60044e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001857 | 0.001857 | 0.001857 | 0.0 | 67.97 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.40 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 6.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004098 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913 3.7803751 3.7803751 5404.3896 5354.9098 5387.1421 5471.1168 3.7803751 0 1914 3.7803751 3.7803751 5404.3896 5354.9098 5387.1421 5471.1168 3.7803751 0 Loop time of 0.00271821 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7439 49.7439 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001863 | 0.001863 | 0.001863 | 0.0 | 68.54 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.45 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004117 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914 3.7539024 3.7539024 5407.4455 5371.9564 5385.1533 5465.2269 3.7539024 0 1915 3.7539024 3.7539024 5407.4455 5371.9564 5385.1533 5465.2269 3.7539024 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75390243449 3.75390243449 3.75390243449 Force two-norm initial, final = 49.7714 49.7714 Force max component initial, final = 29.0417 29.0417 Final line search alpha, max atom move = 2.56547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 68.07 Neigh | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 10.97 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004077 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915 3.7528318 3.7528318 5398.8918 5368.3394 5381.9804 5446.3558 3.7528318 0 1916 3.7528318 3.7528318 5398.8918 5368.3394 5381.9804 5446.3558 3.7528318 0 Loop time of 0.0042932 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 = 3.75283176751 3.75283176751 3.75283176751 Force two-norm initial, final = 49.6922 49.6922 Force max component initial, final = 28.9415 28.9415 Final line search alpha, max atom move = 2.57436e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029714 | 0.0029714 | 0.0029714 | 0.0 | 69.21 Neigh | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 7.90 Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.37 Other | | 0.000737 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916 3.7426559 3.7426559 5409.8471 5386.5921 5393.9453 5449.0039 3.7426559 0 1917 3.7426559 3.7426559 5409.8471 5386.5921 5393.9453 5449.0039 3.7426559 0 Loop time of 0.00456715 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 = 3.74265594933 3.74265594933 3.74265594933 Force two-norm initial, final = 49.7927 49.7927 Force max component initial, final = 28.9555 28.9555 Final line search alpha, max atom move = 2.57311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030727 | 0.0030727 | 0.0030727 | 0.0 | 67.28 Neigh | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 9.72 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.43 Other | | 0.000782 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917 3.7326744 3.7326744 5392.9616 5382.0144 5380.4148 5416.4555 3.7326744 0 1918 3.7326744 3.7326744 5392.9616 5382.0144 5380.4148 5416.4555 3.7326744 0 Loop time of 0.00455403 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 = 3.73267439498 3.73267439498 3.73267439498 Force two-norm initial, final = 49.6369 49.6369 Force max component initial, final = 28.7826 28.7826 Final line search alpha, max atom move = 2.58857e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 67.12 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 9.86 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.41 Other | | 0.0007725 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918 3.720236 3.720236 5339.8803 5355.5912 5325.0353 5339.0143 3.720236 0 1919 3.720236 3.720236 5339.8803 5355.5912 5325.0353 5339.0143 3.720236 0 Loop time of 0.00455499 on 1 procs for 1 steps with 116 atoms 175.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7202360145 3.7202360145 3.7202360145 Force two-norm initial, final = 49.1483 49.1483 Force max component initial, final = 28.4591 28.4591 Final line search alpha, max atom move = 2.61799e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030527 | 0.0030527 | 0.0030527 | 0.0 | 67.02 Neigh | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 10.32 Comm | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.0007627 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919 3.7096808 3.7096808 5312.2639 5352.8216 5280.7677 5303.2024 3.7096808 0 1920 3.7096808 3.7096808 5312.2639 5352.8216 5280.7677 5303.2024 3.7096808 0 Loop time of 0.00456309 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 = 3.70968083293 3.70968083293 3.70968083293 Force two-norm initial, final = 48.8948 48.8948 Force max component initial, final = 28.4444 28.4444 Final line search alpha, max atom move = 2.61935e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 66.49 Neigh | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 10.41 Comm | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.31 Other | | 0.0007813 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920 3.7117762 3.7117762 5336.4871 5381.5698 5281.2688 5346.6227 3.7117762 0 1921 3.7117762 3.7117762 5336.4871 5381.5698 5281.2688 5346.6227 3.7117762 0 Loop time of 0.00290108 on 1 procs for 1 steps with 116 atoms 137.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71177622866 3.71177622866 3.71177622866 Force two-norm initial, final = 49.1184 49.1184 Force max component initial, final = 28.5972 28.5972 Final line search alpha, max atom move = 2.60535e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001889 | 0.001889 | 0.001889 | 0.0 | 65.11 Neigh | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 13.58 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.23 Other | | 0.0004432 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921 3.7251029 3.7251029 5383.7815 5414.8242 5315.6095 5420.9107 3.7251029 0 1922 3.7251029 3.7251029 5383.7815 5414.8242 5315.6095 5420.9107 3.7251029 0 Loop time of 0.00273085 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72510294574 3.72510294574 3.72510294574 Force two-norm initial, final = 49.5541 49.5541 Force max component initial, final = 28.8063 28.8063 Final line search alpha, max atom move = 2.58645e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 68.90 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.19 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.0004101 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922 3.7352663 3.7352663 5421.0078 5435.1716 5350.6479 5477.2037 3.7352663 0 1923 3.7352663 3.7352663 5421.0078 5435.1716 5350.6479 5477.2037 3.7352663 0 Loop time of 0.00278091 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7352662963 3.7352662963 3.7352662963 Force two-norm initial, final = 49.8972 49.8972 Force max component initial, final = 29.1054 29.1054 Final line search alpha, max atom move = 2.55986e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 69.06 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.25 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004058 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923 3.7322417 3.7322417 5429.7869 5437.3709 5368.9698 5483.0201 3.7322417 0 1924 3.7322417 3.7322417 5429.7869 5437.3709 5368.9698 5483.0201 3.7322417 0 Loop time of 0.00280499 on 1 procs for 1 steps with 116 atoms 142.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73224173546 3.73224173546 3.73224173546 Force two-norm initial, final = 49.9775 49.9775 Force max component initial, final = 29.1363 29.1363 Final line search alpha, max atom move = 2.55715e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 69.03 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.01 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.43 Other | | 0.0004146 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924 3.7248143 3.7248143 5414.8239 5424.4652 5367.8854 5452.1212 3.7248143 0 1925 3.7248143 3.7248143 5414.8239 5424.4652 5367.8854 5452.1212 3.7248143 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72481431393 3.72481431393 3.72481431393 Force two-norm initial, final = 49.8389 49.8389 Force max component initial, final = 28.9721 28.9721 Final line search alpha, max atom move = 2.57164e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001852 | 0.001852 | 0.001852 | 0.0 | 68.09 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.47 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004251 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925 3.7278949 3.7278949 5375.0491 5392.6152 5345.0828 5387.4492 3.7278949 0 1926 3.7278949 3.7278949 5375.0491 5392.6152 5345.0828 5387.4492 3.7278949 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72789492288 3.72789492288 3.72789492288 Force two-norm initial, final = 49.4722 49.4722 Force max component initial, final = 28.6559 28.6559 Final line search alpha, max atom move = 2.60002e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 67.77 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.35 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004241 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926 3.7469226 3.7469226 5332.1356 5354.0292 5309.3611 5333.0165 3.7469226 0 1927 3.7469226 3.7469226 5332.1356 5354.0292 5309.3611 5333.0165 3.7469226 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74692260436 3.74692260436 3.74692260436 Force two-norm initial, final = 49.0772 49.0772 Force max component initial, final = 28.4508 28.4508 Final line search alpha, max atom move = 2.61876e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 67.37 Neigh | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 11.43 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004129 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927 3.7719625 3.7719625 5309.8786 5325.9642 5285.1919 5318.4797 3.7719625 0 1928 3.7719625 3.7719625 5309.8786 5325.9642 5285.1919 5318.4797 3.7719625 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77196247943 3.77196247943 3.77196247943 Force two-norm initial, final = 48.8723 48.8723 Force max component initial, final = 28.3017 28.3017 Final line search alpha, max atom move = 2.63255e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 68.38 Neigh | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 10.64 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004086 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 1928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928 3.7890154 3.7890154 5330.6793 5327.7783 5301.948 5362.3117 3.7890154 0 1929 3.7890154 3.7890154 5330.6793 5327.7783 5301.948 5362.3117 3.7890154 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78901535645 3.78901535645 3.78901535645 Force two-norm initial, final = 49.064 49.064 Force max component initial, final = 28.4949 28.4949 Final line search alpha, max atom move = 2.61471e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 68.55 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.50 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004129 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929 3.7866282 3.7866282 5389.1027 5361.7084 5356.6361 5448.9636 3.7866282 0 1930 3.7866282 3.7866282 5389.1027 5361.7084 5356.6361 5448.9636 3.7866282 0 Loop time of 0.00279117 on 1 procs for 1 steps with 116 atoms 143.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78662818442 3.78662818442 3.78662818442 Force two-norm initial, final = 49.6027 49.6027 Force max component initial, final = 28.9553 28.9553 Final line search alpha, max atom move = 2.57313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00192 | 0.00192 | 0.00192 | 0.0 | 68.79 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.11 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004244 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930 3.7635167 3.7635167 5420.1728 5378.2653 5385.6998 5496.5532 3.7635167 0 1931 3.7635167 3.7635167 5420.1728 5378.2653 5385.6998 5496.5532 3.7635167 0 Loop time of 0.00407195 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 = 3.76351665641 3.76351665641 3.76351665641 Force two-norm initial, final = 49.8897 49.8897 Force max component initial, final = 29.2082 29.2082 Final line search alpha, max atom move = 2.55085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028355 | 0.0028355 | 0.0028355 | 0.0 | 69.64 Neigh | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 6.91 Comm | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.37 Other | | 0.0007179 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931 3.7460123 3.7460123 5401.8671 5351.0359 5368.7042 5485.8611 3.7460123 0 1932 3.7460123 3.7460123 5401.8671 5351.0359 5368.7042 5485.8611 3.7460123 0 Loop time of 0.00453997 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 = 3.74601229174 3.74601229174 3.74601229174 Force two-norm initial, final = 49.7217 49.7217 Force max component initial, final = 29.1514 29.1514 Final line search alpha, max atom move = 2.55582e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030596 | 0.0030596 | 0.0030596 | 0.0 | 67.39 Neigh | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 10.27 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.47 Other | | 0.0007434 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932 3.7721631 3.7721631 5425.6526 5374.7068 5375.0279 5527.2232 3.7721631 0 1933 3.7721631 3.7721631 5425.6526 5374.7068 5375.0279 5527.2232 3.7721631 0 Loop time of 0.00453091 on 1 procs for 1 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 = 3.77216307286 3.77216307286 3.77216307286 Force two-norm initial, final = 49.942 49.942 Force max component initial, final = 29.3712 29.3712 Final line search alpha, max atom move = 2.5367e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 67.25 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 9.87 Comm | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.39 Other | | 0.0007658 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933 3.8148135 3.8148135 5359.0608 5257.1256 5366.0324 5454.0244 3.8148135 0 1934 3.8148135 3.8148135 5359.0608 5257.1256 5366.0324 5454.0244 3.8148135 0 Loop time of 0.00451899 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 = 3.8148135092 3.8148135092 3.8148135092 Force two-norm initial, final = 49.3302 49.3302 Force max component initial, final = 28.9822 28.9822 Final line search alpha, max atom move = 2.57074e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030348 | 0.0030348 | 0.0030348 | 0.0 | 67.16 Neigh | 0.000453 | 0.000453 | 0.000453 | 0.0 | 10.02 Comm | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.0007627 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934 3.8388298 3.8388298 5326.8654 5206.4168 5361.0148 5413.1647 3.8388298 0 1935 3.8388298 3.8388298 5326.8654 5206.4168 5361.0148 5413.1647 3.8388298 0 Loop time of 0.00414205 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 = 3.8388298238 3.8388298238 3.8388298238 Force two-norm initial, final = 49.035 49.035 Force max component initial, final = 28.7651 28.7651 Final line search alpha, max atom move = 5.18029e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 66.61 Neigh | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 9.46 Comm | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 7.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.33 Other | | 0.0006745 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935 3.8421739 3.8421739 5328.3978 5209.678 5361.1049 5414.4106 3.8421739 0 1936 3.8421739 3.8421739 5328.3978 5209.678 5361.1049 5414.4106 3.8421739 0 Loop time of 0.00441885 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 = 3.8421738786 3.8421738786 3.8421738786 Force two-norm initial, final = 49.0489 49.0489 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 5.1791e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00299 | 0.00299 | 0.00299 | 0.0 | 67.66 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 10.07 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.31 Other | | 0.0007272 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936 3.8252187 3.8252187 5341.6254 5228.4751 5363.4733 5432.9277 3.8252187 0 1937 3.8252187 3.8252187 5341.6254 5228.4751 5363.4733 5432.9277 3.8252187 0 Loop time of 0.00439501 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 = 3.82521868776 3.82521868776 3.82521868776 Force two-norm initial, final = 49.1704 49.1704 Force max component initial, final = 28.8701 28.8701 Final line search alpha, max atom move = 5.16145e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029545 | 0.0029545 | 0.0029545 | 0.0 | 67.22 Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 10.28 Comm | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.31 Other | | 0.0007341 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937 3.7871548 3.7871548 5410.7311 5346.1175 5373.1479 5512.928 3.7871548 0 1938 3.7871548 3.7871548 5410.7311 5346.1175 5373.1479 5512.928 3.7871548 0 Loop time of 0.00458503 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 = 3.78715475013 3.78715475013 3.78715475013 Force two-norm initial, final = 49.8048 49.8048 Force max component initial, final = 29.2952 29.2952 Final line search alpha, max atom move = 2.54327e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030849 | 0.0030849 | 0.0030849 | 0.0 | 67.28 Neigh | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 10.34 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.36 Other | | 0.0007622 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938 3.7495565 3.7495565 5423.199 5380.0408 5374.2588 5515.2974 3.7495565 0 1939 3.7495565 3.7495565 5423.199 5380.0408 5374.2588 5515.2974 3.7495565 0 Loop time of 0.004529 on 1 procs for 1 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 = 3.74955647668 3.74955647668 3.74955647668 Force two-norm initial, final = 49.9187 49.9187 Force max component initial, final = 29.3078 29.3078 Final line search alpha, max atom move = 2.54218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030444 | 0.0030444 | 0.0030444 | 0.0 | 67.22 Neigh | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 9.80 Comm | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.35 Other | | 0.0007517 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939 3.7552917 3.7552917 5420.3343 5376.0415 5385.2888 5499.6725 3.7552917 0 1940 3.7552917 3.7552917 5420.3343 5376.0415 5385.2888 5499.6725 3.7552917 0 Loop time of 0.0044899 on 1 procs for 1 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 = 3.75529172853 3.75529172853 3.75529172853 Force two-norm initial, final = 49.8913 49.8913 Force max component initial, final = 29.2248 29.2248 Final line search alpha, max atom move = 2.5494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029719 | 0.0029719 | 0.0029719 | 0.0 | 66.19 Neigh | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 9.93 Comm | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.000798 | | | 17.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940 3.7803751 3.7803751 5404.3896 5370.7699 5371.282 5471.1168 3.7803751 0 1941 3.7803751 3.7803751 5404.3896 5370.7699 5371.282 5471.1168 3.7803751 0 Loop time of 0.00429702 on 1 procs for 1 steps with 116 atoms 186.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78037514804 3.78037514804 3.78037514804 Force two-norm initial, final = 49.7438 49.7438 Force max component initial, final = 29.073 29.073 Final line search alpha, max atom move = 2.56271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028977 | 0.0028977 | 0.0028977 | 0.0 | 67.44 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 10.10 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.0007088 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941 3.7909041 3.7909041 5346.8839 5335.8603 5316.9957 5387.7957 3.7909041 0 1942 3.7909041 3.7909041 5346.8839 5335.8603 5316.9957 5387.7957 3.7909041 0 Loop time of 0.0048008 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 = 3.79090411539 3.79090411539 3.79090411539 Force two-norm initial, final = 49.2133 49.2133 Force max component initial, final = 28.6303 28.6303 Final line search alpha, max atom move = 2.60234e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032494 | 0.0032494 | 0.0032494 | 0.0 | 67.68 Neigh | 0.000422 | 0.000422 | 0.000422 | 0.0 | 8.79 Comm | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.55 Other | | 0.0008309 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942 3.7791335 3.7791335 5312.4374 5323.3216 5286.1859 5327.8048 3.7791335 0 1943 3.7791335 3.7791335 5312.4374 5323.3216 5286.1859 5327.8048 3.7791335 0 Loop time of 0.00355005 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 = 3.77913345094 3.77913345094 3.77913345094 Force two-norm initial, final = 48.8959 48.8959 Force max component initial, final = 28.3115 28.3115 Final line search alpha, max atom move = 2.63165e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024605 | 0.0024605 | 0.0024605 | 0.0 | 69.31 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 8.31 Comm | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.45 Other | | 0.0005784 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943 3.7553244 3.7553244 5319.3071 5341.2009 5296.812 5319.9085 3.7553244 0 1944 3.7553244 3.7553244 5319.3071 5341.2009 5296.812 5319.9085 3.7553244 0 Loop time of 0.00307488 on 1 procs for 1 steps with 116 atoms 130.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75532440627 3.75532440627 3.75532440627 Force two-norm initial, final = 48.9591 48.9591 Force max component initial, final = 28.3827 28.3827 Final line search alpha, max atom move = 2.62504e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 65.96 Neigh | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 12.75 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.26 Other | | 0.0004747 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944 3.732711 3.732711 5360.5163 5380.2189 5334.4321 5366.8978 3.732711 0 1945 3.732711 3.732711 5360.5163 5380.2189 5334.4321 5366.8978 3.732711 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73271104404 3.73271104404 3.73271104404 Force two-norm initial, final = 49.3384 49.3384 Force max component initial, final = 28.59 28.59 Final line search alpha, max atom move = 2.60601e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001843 | 0.001843 | 0.001843 | 0.0 | 67.31 Neigh | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 11.54 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004196 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945 3.7240059 3.7240059 5403.4313 5415.524 5362.3564 5432.4134 3.7240059 0 1946 3.7240059 3.7240059 5403.4313 5415.524 5362.3564 5432.4134 3.7240059 0 Loop time of 0.00276709 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72400593867 3.72400593867 3.72400593867 Force two-norm initial, final = 49.7338 49.7338 Force max component initial, final = 28.8674 28.8674 Final line search alpha, max atom move = 2.58097e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 68.71 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.16 Comm | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004258 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946 3.7295038 3.7295038 5427.8566 5435.1163 5371.1808 5477.2727 3.7295038 0 1947 3.7295038 3.7295038 5427.8566 5435.1163 5371.1808 5477.2727 3.7295038 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295038062 3.7295038062 3.7295038062 Force two-norm initial, final = 49.9595 49.9595 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001862 | 0.001862 | 0.001862 | 0.0 | 68.61 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.36 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.31 Other | | 0.0004103 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947 3.7356543 3.7356543 5426.5159 5437.4715 5358.4793 5483.5968 3.7356543 0 1948 3.7356543 3.7356543 5426.5159 5437.4715 5358.4793 5483.5968 3.7356543 0 Loop time of 0.00275421 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7356543332 3.7356543332 3.7356543332 Force two-norm initial, final = 49.9478 49.9478 Force max component initial, final = 29.1394 29.1394 Final line search alpha, max atom move = 2.55688e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 67.60 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 10.86 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004301 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948 3.7296051 3.7296051 5398.8726 5423.5548 5329.0564 5444.0067 3.7296051 0 1949 3.7296051 3.7296051 5398.8726 5423.5548 5329.0564 5444.0067 3.7296051 0 Loop time of 0.00433302 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 = 3.72960514773 3.72960514773 3.72960514773 Force two-norm initial, final = 49.6932 49.6932 Force max component initial, final = 28.929 28.929 Final line search alpha, max atom move = 2.57547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028296 | 0.0028296 | 0.0028296 | 0.0 | 65.30 Neigh | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 11.08 Comm | 0.000283 | 0.000283 | 0.000283 | 0.0 | 6.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.34 Other | | 0.0007257 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949 3.7156183 3.7156183 5350.7687 5393.0317 5289.4465 5369.8279 3.7156183 0 1950 3.7156183 3.7156183 5350.7687 5393.0317 5289.4465 5369.8279 3.7156183 0 Loop time of 0.00426292 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 = 3.71561829456 3.71561829456 3.71561829456 Force two-norm initial, final = 49.25 49.25 Force max component initial, final = 28.6581 28.6581 Final line search alpha, max atom move = 2.59982e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 67.65 Neigh | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 9.67 Comm | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.0007074 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950 3.7086117 3.7086117 5315.4189 5359.8384 5276.4337 5309.9846 3.7086117 0 1951 3.7086117 3.7086117 5315.4189 5359.8384 5276.4337 5309.9846 3.7086117 0 Loop time of 0.00455093 on 1 procs for 1 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 = 3.70861171543 3.70861171543 3.70861171543 Force two-norm initial, final = 48.9241 48.9241 Force max component initial, final = 28.4817 28.4817 Final line search alpha, max atom move = 2.61592e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030713 | 0.0030713 | 0.0030713 | 0.0 | 67.49 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 9.86 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.27 Other | | 0.0007689 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 1952 3.7159013 3.7159013 5324.0163 5350.0412 5305.0535 5316.9543 3.7159013 0 Loop time of 0.00398302 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 = 3.71590131921 3.71590131921 3.71590131921 Force two-norm initial, final = 49.0025 49.0025 Force max component initial, final = 28.4297 28.4297 Final line search alpha, max atom move = 2.62071e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026777 | 0.0026777 | 0.0026777 | 0.0 | 67.23 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 10.42 Comm | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.34 Other | | 0.0006487 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 1953 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 Loop time of 0.00289512 on 1 procs for 1 steps with 116 atoms 138.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.3999 49.3999 Force max component initial, final = 28.5812 28.5812 Final line search alpha, max atom move = 2.60682e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 65.82 Neigh | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 11.78 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.31 Other | | 0.0004776 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 1953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953 3.7091616 3.7091616 5395.8969 5386.969 5393.5278 5407.194 3.7091616 0 1954 3.7091616 3.7091616 5395.8969 5386.969 5393.5278 5407.194 3.7091616 0 Loop time of 0.0040319 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 = 3.70916164521 3.70916164521 3.70916164521 Force two-norm initial, final = 49.6637 49.6637 Force max component initial, final = 28.7334 28.7334 Final line search alpha, max atom move = 2.59301e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028441 | 0.0028441 | 0.0028441 | 0.0 | 70.54 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 7.00 Comm | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.41 Other | | 0.0006716 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954 3.7250751 3.7250751 5399.0214 5381.8171 5391.3315 5423.9156 3.7250751 0 1955 3.7250751 3.7250751 5399.0214 5381.8171 5391.3315 5423.9156 3.7250751 0 Loop time of 0.00296283 on 1 procs for 1 steps with 116 atoms 135.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72507512908 3.72507512908 3.72507512908 Force two-norm initial, final = 49.6927 49.6927 Force max component initial, final = 28.8222 28.8222 Final line search alpha, max atom move = 2.58501e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019455 | 0.0019455 | 0.0019455 | 0.0 | 65.66 Neigh | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 13.68 Comm | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.34 Other | | 0.0004292 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955 3.745311 3.745311 5397.7629 5371.8692 5387.6432 5433.7764 3.745311 0 1956 3.745311 3.745311 5397.7629 5371.8692 5387.6432 5433.7764 3.745311 0 Loop time of 0.00272822 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74531097611 3.74531097611 3.74531097611 Force two-norm initial, final = 49.6814 49.6814 Force max component initial, final = 28.8746 28.8746 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 67.58 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.89 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 6.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004067 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956 3.7497993 3.7497993 5395.5149 5356.6114 5390.4243 5439.509 3.7497993 0 1957 3.7497993 3.7497993 5395.5149 5356.6114 5390.4243 5439.509 3.7497993 0 Loop time of 0.00295806 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74979927112 3.74979927112 3.74979927112 Force two-norm initial, final = 49.6611 49.6611 Force max component initial, final = 28.9051 28.9051 Final line search alpha, max atom move = 2.5776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 68.54 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 9.49 Comm | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 6.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.44 Other | | 0.0004451 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957 3.7666552 3.7666552 5409.1885 5370.242 5393.4229 5463.9005 3.7666552 0 1958 3.7666552 3.7666552 5409.1885 5370.242 5393.4229 5463.9005 3.7666552 0 Loop time of 0.00270486 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76665521208 3.76665521208 3.76665521208 Force two-norm initial, final = 49.7874 49.7874 Force max component initial, final = 29.0347 29.0347 Final line search alpha, max atom move = 2.5661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 67.39 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.46 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004354 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 1958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958 3.8016098 3.8016098 5342.5957 5249.478 5389.7484 5388.5607 3.8016098 0 1959 3.8016098 3.8016098 5342.5957 5249.478 5389.7484 5388.5607 3.8016098 0 Loop time of 0.00341511 on 1 procs for 1 steps with 116 atoms 117.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80160977884 3.80160977884 3.80160977884 Force two-norm initial, final = 49.1768 49.1768 Force max component initial, final = 28.6407 28.6407 Final line search alpha, max atom move = 2.6014e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 70.06 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 8.27 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.35 Other | | 0.0005422 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 1959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959 3.8275195 3.8275195 5329.3487 5226.568 5389.3372 5372.1411 3.8275195 0 1960 3.8275195 3.8275195 5329.3487 5226.568 5389.3372 5372.1411 3.8275195 0 Loop time of 0.0041821 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 = 3.82751953691 3.82751953691 3.82751953691 Force two-norm initial, final = 49.0558 49.0558 Force max component initial, final = 28.6385 28.6385 Final line search alpha, max atom move = 2.6016e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027664 | 0.0027664 | 0.0027664 | 0.0 | 66.15 Neigh | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 11.41 Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.42 Other | | 0.0006909 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960 3.838108 3.838108 5368.0703 5289.7439 5392.6838 5421.7831 3.838108 0 1961 3.838108 3.838108 5368.0703 5289.7439 5392.6838 5421.7831 3.838108 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83810795643 3.83810795643 3.83810795643 Force two-norm initial, final = 49.4103 49.4103 Force max component initial, final = 28.8109 28.8109 Final line search alpha, max atom move = 2.58603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 68.17 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.34 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004218 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 1961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961 3.8328419 3.8328419 5343.9814 5250.5645 5390.6188 5390.761 3.8328419 0 1962 3.8328419 3.8328419 5343.9814 5250.5645 5390.6188 5390.761 3.8328419 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83284188166 3.83284188166 3.83284188166 Force two-norm initial, final = 49.1896 49.1896 Force max component initial, final = 28.646 28.646 Final line search alpha, max atom move = 2.60091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 68.56 Neigh | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 10.11 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004177 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962 3.8117286 3.8117286 5327.8974 5224.1995 5388.8858 5370.607 3.8117286 0 1963 3.8117286 3.8117286 5327.8974 5224.1995 5388.8858 5370.607 3.8117286 0 Loop time of 0.00287986 on 1 procs for 1 steps with 116 atoms 138.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0425 49.0425 Force max component initial, final = 28.6361 28.6361 Final line search alpha, max atom move = 2.60182e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 66.17 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 9.83 Comm | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.36 Other | | 0.000514 | | | 17.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963 3.7779987 3.7779987 5393.3687 5339.767 5392.8118 5447.5272 3.7779987 0 1964 3.7779987 3.7779987 5393.3687 5339.767 5392.8118 5447.5272 3.7779987 0 Loop time of 0.00371408 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 = 3.77799869271 3.77799869271 3.77799869271 Force two-norm initial, final = 49.6421 49.6421 Force max component initial, final = 28.9477 28.9477 Final line search alpha, max atom move = 2.57381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027032 | 0.0027032 | 0.0027032 | 0.0 | 72.78 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 7.68 Comm | 0.000175 | 0.000175 | 0.000175 | 0.0 | 4.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.29 Other | | 0.00054 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964 3.7515018 3.7515018 5410.5258 5379.6435 5392.2355 5459.6983 3.7515018 0 1965 3.7515018 3.7515018 5410.5258 5379.6435 5392.2355 5459.6983 3.7515018 0 Loop time of 0.00446296 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 = 3.75150180947 3.75150180947 3.75150180947 Force two-norm initial, final = 49.7994 49.7994 Force max component initial, final = 29.0124 29.0124 Final line search alpha, max atom move = 2.56807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030046 | 0.0030046 | 0.0030046 | 0.0 | 67.32 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.24 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.48 Other | | 0.000735 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965 3.7488036 3.7488036 5398.7506 5369.2585 5388.9136 5438.0797 3.7488036 0 1966 3.7488036 3.7488036 5398.7506 5369.2585 5388.9136 5438.0797 3.7488036 0 Loop time of 0.00413299 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 = 3.74880356941 3.74880356941 3.74880356941 Force two-norm initial, final = 49.6906 49.6906 Force max component initial, final = 28.8975 28.8975 Final line search alpha, max atom move = 2.57828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002773 | 0.002773 | 0.002773 | 0.0 | 67.10 Neigh | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 10.34 Comm | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.34 Other | | 0.0006752 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966 3.7324517 3.7324517 5391.4962 5373.3591 5381.8844 5419.2451 3.7324517 0 1967 3.7324517 3.7324517 5391.4962 5373.3591 5381.8844 5419.2451 3.7324517 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245167801 3.73245167801 3.73245167801 Force two-norm initial, final = 49.6235 49.6235 Force max component initial, final = 28.7974 28.7974 Final line search alpha, max atom move = 2.58724e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 68.52 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.47 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0004115 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 1967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967 3.7135934 3.7135934 5401.4803 5388.4901 5397.7551 5418.1957 3.7135934 0 1968 3.7135934 3.7135934 5401.4803 5388.4901 5397.7551 5418.1957 3.7135934 0 Loop time of 0.00276518 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.713593431 3.713593431 3.713593431 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 28.7918 28.7918 Final line search alpha, max atom move = 2.58774e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 68.02 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.37 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004325 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968 3.7028945 3.7028945 5378.3371 5381.6813 5371.8701 5381.4598 3.7028945 0 1969 3.7028945 3.7028945 5378.3371 5381.6813 5371.8701 5381.4598 3.7028945 0 Loop time of 0.00278306 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70289453983 3.70289453983 3.70289453983 Force two-norm initial, final = 49.5021 49.5021 Force max component initial, final = 28.5978 28.5978 Final line search alpha, max atom move = 2.6053e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 67.97 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 10.89 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.21 Other | | 0.0004225 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969 3.7005657 3.7005657 5343.2015 5373.4442 5312.7869 5343.3734 3.7005657 0 1970 3.7005657 3.7005657 5343.2015 5373.4442 5312.7869 5343.3734 3.7005657 0 Loop time of 0.00281 on 1 procs for 1 steps with 116 atoms 142.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70056565682 3.70056565682 3.70056565682 Force two-norm initial, final = 49.1792 49.1792 Force max component initial, final = 28.554 28.554 Final line search alpha, max atom move = 2.60929e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 69.48 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.17 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.25 Other | | 0.0004156 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970 3.7086653 3.7086653 5339.7221 5386.4759 5277.8329 5354.8576 3.7086653 0 1971 3.7086653 3.7086653 5339.7221 5386.4759 5277.8329 5354.8576 3.7086653 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70866527239 3.70866527239 3.70866527239 Force two-norm initial, final = 49.1485 49.1485 Force max component initial, final = 28.6233 28.6233 Final line search alpha, max atom move = 2.60298e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 68.71 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.22 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004103 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971 3.7229916 3.7229916 5360.2935 5405.7204 5281.6242 5393.5359 3.7229916 0 1972 3.7229916 3.7229916 5360.2935 5405.7204 5281.6242 5393.5359 3.7229916 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72299158373 3.72299158373 3.72299158373 Force two-norm initial, final = 49.3387 49.3387 Force max component initial, final = 28.7255 28.7255 Final line search alpha, max atom move = 2.59371e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 68.01 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.62 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004251 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972 3.7301337 3.7301337 5391.8124 5423.4121 5314.7246 5437.3005 3.7301337 0 1973 3.7301337 3.7301337 5391.8124 5423.4121 5314.7246 5437.3005 3.7301337 0 Loop time of 0.00395513 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 = 3.73013366464 3.73013366464 3.73013366464 Force two-norm initial, final = 49.6286 49.6286 Force max component initial, final = 28.8933 28.8933 Final line search alpha, max atom move = 2.57865e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027974 | 0.0027974 | 0.0027974 | 0.0 | 70.73 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 6.98 Comm | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.33 Other | | 0.0006492 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 1973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973 3.7262946 3.7262946 5407.0532 5427.9864 5344.469 5448.7042 3.7262946 0 1974 3.7262946 3.7262946 5407.0532 5427.9864 5344.469 5448.7042 3.7262946 0 Loop time of 0.0042789 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 = 3.72629462291 3.72629462291 3.72629462291 Force two-norm initial, final = 49.7681 49.7681 Force max component initial, final = 28.9539 28.9539 Final line search alpha, max atom move = 2.57325e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002866 | 0.002866 | 0.002866 | 0.0 | 66.98 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 10.40 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.23 Other | | 0.0007176 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974 3.7240059 3.7240059 5403.4313 5418.7602 5359.1202 5432.4134 3.7240059 0 1975 3.7240059 3.7240059 5403.4313 5418.7602 5359.1202 5432.4134 3.7240059 0 Loop time of 0.00401306 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 = 3.72400593867 3.72400593867 3.72400593867 Force two-norm initial, final = 49.7339 49.7339 Force max component initial, final = 28.8674 28.8674 Final line search alpha, max atom move = 2.58097e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002763 | 0.002763 | 0.002763 | 0.0 | 68.85 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 6.87 Comm | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.42 Other | | 0.0007284 | | | 18.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975 3.7362595 3.7362595 5383.3078 5396.226 5355.7475 5397.9498 3.7362595 0 1976 3.7362595 3.7362595 5383.3078 5396.226 5355.7475 5397.9498 3.7362595 0 Loop time of 0.00450301 on 1 procs for 1 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 = 3.73625947135 3.73625947135 3.73625947135 Force two-norm initial, final = 49.5481 49.5481 Force max component initial, final = 28.6842 28.6842 Final line search alpha, max atom move = 2.59745e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030458 | 0.0030458 | 0.0030458 | 0.0 | 67.64 Neigh | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 9.64 Comm | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.40 Other | | 0.0007489 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976 3.7629866 3.7629866 5358.7916 5368.9066 5335.3309 5372.1372 3.7629866 0 1977 3.7629866 3.7629866 5358.7916 5368.9066 5335.3309 5372.1372 3.7629866 0 Loop time of 0.00330806 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76298657886 3.76298657886 3.76298657886 Force two-norm initial, final = 49.3224 49.3224 Force max component initial, final = 28.5471 28.5471 Final line search alpha, max atom move = 2.60993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 64.53 Neigh | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 14.18 Comm | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.27 Other | | 0.0005033 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 1977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977 3.7917164 3.7917164 5328.9713 5336.6761 5301.4868 5348.7511 3.7917164 0 1978 3.7917164 3.7917164 5328.9713 5336.6761 5301.4868 5348.7511 3.7917164 0 Loop time of 0.00284696 on 1 procs for 1 steps with 116 atoms 140.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79171639329 3.79171639329 3.79171639329 Force two-norm initial, final = 49.0481 49.0481 Force max component initial, final = 28.4228 28.4228 Final line search alpha, max atom move = 2.62134e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 69.34 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 9.84 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004311 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 1978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978 3.8098623 3.8098623 5321.5057 5316.9736 5290.7137 5356.8299 3.8098623 0 1979 3.8098623 3.8098623 5321.5057 5316.9736 5290.7137 5356.8299 3.8098623 0 Loop time of 0.00271702 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80986233914 3.80986233914 3.80986233914 Force two-norm initial, final = 48.9796 48.9796 Force max component initial, final = 28.4657 28.4657 Final line search alpha, max atom move = 2.61739e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 68.04 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.82 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004044 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 1979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979 3.8068653 3.8068653 5355.1155 5329.0805 5321.3933 5414.8728 3.8068653 0 1980 3.8068653 3.8068653 5355.1155 5329.0805 5321.3933 5414.8728 3.8068653 0 Loop time of 0.00450897 on 1 procs for 1 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 = 3.80686530596 3.80686530596 3.80686530596 Force two-norm initial, final = 49.2899 49.2899 Force max component initial, final = 28.7742 28.7742 Final line search alpha, max atom move = 2.58933e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030408 | 0.0030408 | 0.0030408 | 0.0 | 67.44 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.82 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.0007591 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980 3.779417 3.779417 5412.2765 5366.4108 5373.2229 5497.1958 3.779417 0 1981 3.779417 3.779417 5412.2765 5366.4108 5373.2229 5497.1958 3.779417 0 Loop time of 0.00363398 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 = 3.77941702727 3.77941702727 3.77941702727 Force two-norm initial, final = 49.8176 49.8176 Force max component initial, final = 29.2116 29.2116 Final line search alpha, max atom move = 2.55055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002419 | 0.002419 | 0.002419 | 0.0 | 66.57 Neigh | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 12.22 Comm | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.28 Other | | 0.0005589 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981 3.7520846 3.7520846 5431.369 5374.4204 5384.641 5535.0456 3.7520846 0 1982 3.7520846 3.7520846 5431.369 5374.4204 5384.641 5535.0456 3.7520846 0 Loop time of 0.00313592 on 1 procs for 1 steps with 116 atoms 127.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75208459392 3.75208459392 3.75208459392 Force two-norm initial, final = 49.9949 49.9949 Force max component initial, final = 29.4128 29.4128 Final line search alpha, max atom move = 2.53311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021627 | 0.0021627 | 0.0021627 | 0.0 | 68.97 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 8.96 Comm | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.43 Other | | 0.0005052 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982 3.7687513 3.7687513 5440.9265 5383.9522 5376.041 5562.7865 3.7687513 0 1983 3.7687513 3.7687513 5440.9265 5383.9522 5376.041 5562.7865 3.7687513 0 Loop time of 0.00314903 on 1 procs for 1 steps with 116 atoms 127.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76875129831 3.76875129831 3.76875129831 Force two-norm initial, final = 50.0846 50.0846 Force max component initial, final = 29.5602 29.5602 Final line search alpha, max atom move = 2.52048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00209 | 0.00209 | 0.00209 | 0.0 | 66.37 Neigh | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 12.84 Comm | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.29 Other | | 0.0004678 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983 3.811911 3.811911 5382.307 5278.5339 5366.1456 5502.2415 3.811911 0 1984 3.811911 3.811911 5382.307 5278.5339 5366.1456 5502.2415 3.811911 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81191101256 3.81191101256 3.81191101256 Force two-norm initial, final = 49.5459 49.5459 Force max component initial, final = 29.2384 29.2384 Final line search alpha, max atom move = 2.54821e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 68.34 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.80 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004044 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 1984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984 3.837323 3.837323 5327.4012 5192.3449 5356.0302 5433.8284 3.837323 0 1985 3.837323 3.837323 5327.4012 5192.3449 5356.0302 5433.8284 3.837323 0 Loop time of 0.00263095 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83732303394 3.83732303394 3.83732303394 Force two-norm initial, final = 49.042 49.042 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 5.16059e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017927 | 0.0017927 | 0.0017927 | 0.0 | 68.14 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.68 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0004048 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 1985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985 3.8408685 3.8408685 5321.3754 5184.0523 5354.7462 5425.3276 3.8408685 0 1986 3.8408685 3.8408685 5321.3754 5184.0523 5354.7462 5425.3276 3.8408685 0 Loop time of 0.00264716 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84086849338 3.84086849338 3.84086849338 Force two-norm initial, final = 48.9866 48.9866 Force max component initial, final = 28.8297 28.8297 Final line search alpha, max atom move = 5.16868e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00177 | 0.00177 | 0.00177 | 0.0 | 66.86 Neigh | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 11.10 Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 6.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.38 Other | | 0.0004001 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 1986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986 3.8229082 3.8229082 5357.3037 5237.9397 5361.7294 5472.2419 3.8229082 0 1987 3.8229082 3.8229082 5357.3037 5237.9397 5361.7294 5472.2419 3.8229082 0 Loop time of 0.00269413 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82290821923 3.82290821923 3.82290821923 Force two-norm initial, final = 49.3164 49.3164 Force max component initial, final = 29.079 29.079 Final line search alpha, max atom move = 5.12437e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001833 | 0.001833 | 0.001833 | 0.0 | 68.04 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.43 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 1.25 Other | | 0.000402 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987 3.7833274 3.7833274 5431.3421 5363.7081 5374.4126 5555.9056 3.7833274 0 1988 3.7833274 3.7833274 5431.3421 5363.7081 5374.4126 5555.9056 3.7833274 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78332744137 3.78332744137 3.78332744137 Force two-norm initial, final = 49.9967 49.9967 Force max component initial, final = 29.5236 29.5236 Final line search alpha, max atom move = 2.5236e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 69.06 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.07 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004063 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988 3.749938 3.749938 5433.286 5377.7239 5379.2163 5542.9177 3.749938 0 1989 3.749938 3.749938 5433.286 5377.7239 5379.2163 5542.9177 3.749938 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74993799911 3.74993799911 3.74993799911 Force two-norm initial, final = 50.013 50.013 Force max component initial, final = 29.4546 29.4546 Final line search alpha, max atom move = 2.52951e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 68.13 Neigh | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 10.70 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004044 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989 3.7685355 3.7685355 5423.5694 5373.2714 5382.0148 5515.4219 3.7685355 0 1990 3.7685355 3.7685355 5423.5694 5373.2714 5382.0148 5515.4219 3.7685355 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76853552171 3.76853552171 3.76853552171 Force two-norm initial, final = 49.9221 49.9221 Force max component initial, final = 29.3085 29.3085 Final line search alpha, max atom move = 2.54212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 67.21 Neigh | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 11.01 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 6.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004072 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990 3.7997968 3.7997968 5376.2178 5342.3647 5341.1871 5445.1017 3.7997968 0 1991 3.7997968 3.7997968 5376.2178 5342.3647 5341.1871 5445.1017 3.7997968 0 Loop time of 0.00364518 on 1 procs for 1 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79979682938 3.79979682938 3.79979682938 Force two-norm initial, final = 49.4846 49.4846 Force max component initial, final = 28.9348 28.9348 Final line search alpha, max atom move = 2.57495e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002516 | 0.002516 | 0.002516 | 0.0 | 69.02 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 7.71 Comm | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.44 Other | | 0.0006373 | | | 17.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 1991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991 3.8117286 3.8117286 5327.8974 5316.9063 5296.179 5370.607 3.8117286 0 1992 3.8117286 3.8117286 5327.8974 5316.9063 5296.179 5370.607 3.8117286 0 Loop time of 0.00480986 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 = 3.81172856477 3.81172856477 3.81172856477 Force two-norm initial, final = 49.0387 49.0387 Force max component initial, final = 28.5389 28.5389 Final line search alpha, max atom move = 2.61067e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033331 | 0.0033331 | 0.0033331 | 0.0 | 69.30 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 9.52 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.38 Other | | 0.0007536 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992 3.7994695 3.7994695 5322.3001 5327.3442 5293.5018 5346.0543 3.7994695 0 1993 3.7994695 3.7994695 5322.3001 5327.3442 5293.5018 5346.0543 3.7994695 0 Loop time of 0.00455308 on 1 procs for 1 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 = 3.79946945191 3.79946945191 3.79946945191 Force two-norm initial, final = 48.9867 48.9867 Force max component initial, final = 28.4085 28.4085 Final line search alpha, max atom move = 2.62266e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030777 | 0.0030777 | 0.0030777 | 0.0 | 67.60 Neigh | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 9.73 Comm | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.44 Other | | 0.0007589 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 1993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993 3.7730347 3.7730347 5349.204 5358.6636 5325.0483 5363.9 3.7730347 0 1994 3.7730347 3.7730347 5349.204 5358.6636 5325.0483 5363.9 3.7730347 0 Loop time of 0.00435495 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 = 3.77303466845 3.77303466845 3.77303466845 Force two-norm initial, final = 49.2342 49.2342 Force max component initial, final = 28.5033 28.5033 Final line search alpha, max atom move = 2.61394e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002887 | 0.002887 | 0.002887 | 0.0 | 66.29 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 9.88 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.34 Other | | 0.0007751 | | | 17.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994 3.7440665 3.7440665 5376.0273 5387.7878 5350.881 5389.4132 3.7440665 0 1995 3.7440665 3.7440665 5376.0273 5387.7878 5350.881 5389.4132 3.7440665 0 Loop time of 0.00418806 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 = 3.74406647573 3.74406647573 3.74406647573 Force two-norm initial, final = 49.4811 49.4811 Force max component initial, final = 28.6389 28.6389 Final line search alpha, max atom move = 2.60156e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027931 | 0.0027931 | 0.0027931 | 0.0 | 66.69 Neigh | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 10.10 Comm | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 6.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.46 Other | | 0.0006969 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995 3.7260948 3.7260948 5397.4071 5411.8911 5359.9409 5420.3893 3.7260948 0 1996 3.7260948 3.7260948 5397.4071 5411.8911 5359.9409 5420.3893 3.7260948 0 Loop time of 0.00419497 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 = 3.72609475772 3.72609475772 3.72609475772 Force two-norm initial, final = 49.6782 49.6782 Force max component initial, final = 28.8035 28.8035 Final line search alpha, max atom move = 2.58669e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027657 | 0.0027657 | 0.0027657 | 0.0 | 65.93 Neigh | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 9.89 Comm | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 6.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.35 Other | | 0.0007241 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996 3.7246356 3.7246356 5408.0623 5426.65 5351.0151 5446.5217 3.7246356 0 1997 3.7246356 3.7246356 5408.0623 5426.65 5351.0151 5446.5217 3.7246356 0 Loop time of 0.00337601 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 = 3.72463557709 3.72463557709 3.72463557709 Force two-norm initial, final = 49.7771 49.7771 Force max component initial, final = 28.9423 28.9423 Final line search alpha, max atom move = 2.57428e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 68.27 Neigh | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 9.32 Comm | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.28 Other | | 0.0005565 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 1997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997 3.7296051 3.7296051 5398.8726 5426.2469 5326.3643 5444.0067 3.7296051 0 1998 3.7296051 3.7296051 5398.8726 5426.2469 5326.3643 5444.0067 3.7296051 0 Loop time of 0.00271416 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72960514773 3.72960514773 3.72960514773 Force two-norm initial, final = 49.6933 49.6933 Force max component initial, final = 28.929 28.929 Final line search alpha, max atom move = 2.57547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 68.03 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.42 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.56 Other | | 0.0004148 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998 3.7267791 3.7267791 5370.9041 5412.469 5290.1705 5410.0729 3.7267791 0 1999 3.7267791 3.7267791 5370.9041 5412.469 5290.1705 5410.0729 3.7267791 0 Loop time of 0.00429487 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 = 3.72677912914 3.72677912914 3.72677912914 Force two-norm initial, final = 49.4364 49.4364 Force max component initial, final = 28.7614 28.7614 Final line search alpha, max atom move = 2.59048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029564 | 0.0029564 | 0.0029564 | 0.0 | 68.84 Neigh | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 7.59 Comm | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.42 Other | | 0.0007572 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 1999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999 3.7133779 3.7133779 5344.2798 5392.583 5274.9045 5365.3518 3.7133779 0 2000 3.7133779 3.7133779 5344.2798 5392.583 5274.9045 5365.3518 3.7133779 0 Loop time of 0.00285006 on 1 procs for 1 steps with 116 atoms 140.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71337785593 3.71337785593 3.71337785593 Force two-norm initial, final = 49.1908 49.1908 Force max component initial, final = 28.6557 28.6557 Final line search alpha, max atom move = 2.60003e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 65.52 Neigh | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 11.80 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 6.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.23 Other | | 0.0004637 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000 3.7019111 3.7019111 5337.6596 5375.5015 5296.4814 5340.9959 3.7019111 0 2001 3.7019111 3.7019111 5337.6596 5375.5015 5296.4814 5340.9959 3.7019111 0 Loop time of 0.00271106 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70191105092 3.70191105092 3.70191105092 Force two-norm initial, final = 49.1286 49.1286 Force max component initial, final = 28.5649 28.5649 Final line search alpha, max atom move = 2.60829e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 68.73 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.25 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.000407 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 2002 3.7011822 3.7011822 5367.2308 5378.5512 5354.9076 5368.2336 3.7011822 0 Loop time of 0.00348496 on 1 procs for 1 steps with 116 atoms 114.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.3999 49.3999 Force max component initial, final = 28.5812 28.5812 Final line search alpha, max atom move = 2.60682e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 68.08 Neigh | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 8.76 Comm | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.38 Other | | 0.000603 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 37.5345 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 : 2002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 2003 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 Loop time of 0.00457001 on 1 procs for 1 steps with 116 atoms 175.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.6878 49.6878 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59417e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030239 | 0.0030239 | 0.0030239 | 0.0 | 66.17 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.13 Comm | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0008111 | | | 17.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003 3.693227 3.693227 5395.2426 5386.3844 5399.2168 5400.1267 3.693227 0 2004 3.693227 3.693227 5395.2426 5386.3844 5399.2168 5400.1267 3.693227 0 Loop time of 0.00442886 on 1 procs for 1 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 = 3.69322704 3.69322704 3.69322704 Force two-norm initial, final = 49.6577 49.6577 Force max component initial, final = 28.6958 28.6958 Final line search alpha, max atom move = 2.5964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029387 | 0.0029387 | 0.0029387 | 0.0 | 66.35 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 10.43 Comm | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 6.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.42 Other | | 0.0007381 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004 3.7157689 3.7157689 5390.3128 5375.8312 5389.1187 5405.9884 3.7157689 0 2005 3.7157689 3.7157689 5390.3128 5375.8312 5389.1187 5405.9884 3.7157689 0 Loop time of 0.00269103 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71576889946 3.71576889946 3.71576889946 Force two-norm initial, final = 49.6124 49.6124 Force max component initial, final = 28.727 28.727 Final line search alpha, max atom move = 2.59359e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 68.38 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.71 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.51 Other | | 0.0003934 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005 3.7351497 3.7351497 5395.5899 5371.7485 5392.4297 5422.5914 3.7351497 0 2006 3.7351497 3.7351497 5395.5899 5371.7485 5392.4297 5422.5914 3.7351497 0 Loop time of 0.00279212 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73514968793 3.73514968793 3.73514968793 Force two-norm initial, final = 49.6612 49.6612 Force max component initial, final = 28.8152 28.8152 Final line search alpha, max atom move = 2.58564e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 67.59 Neigh | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 11.64 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004153 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006 3.7395803 3.7395803 5398.4144 5367.1415 5394.8758 5433.2257 3.7395803 0 2007 3.7395803 3.7395803 5398.4144 5367.1415 5394.8758 5433.2257 3.7395803 0 Loop time of 0.00280619 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73958025343 3.73958025343 3.73958025343 Force two-norm initial, final = 49.6875 49.6875 Force max component initial, final = 28.8717 28.8717 Final line search alpha, max atom move = 2.58058e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 68.54 Neigh | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 10.79 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.39 Other | | 0.0004175 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007 3.7581912 3.7581912 5400.2874 5361.3639 5396.7749 5442.7233 3.7581912 0 2008 3.7581912 3.7581912 5400.2874 5361.3639 5396.7749 5442.7233 3.7581912 0 Loop time of 0.00324512 on 1 procs for 1 steps with 116 atoms 123.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75819119189 3.75819119189 3.75819119189 Force two-norm initial, final = 49.705 49.705 Force max component initial, final = 28.9222 28.9222 Final line search alpha, max atom move = 2.57608e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00212 | 0.00212 | 0.00212 | 0.0 | 65.33 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 13.72 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.33 Other | | 0.0004833 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008 3.7890154 3.7890154 5330.6793 5236.0318 5393.6945 5362.3117 3.7890154 0 2009 3.7890154 3.7890154 5330.6793 5236.0318 5393.6945 5362.3117 3.7890154 0 Loop time of 0.00274801 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78901535645 3.78901535645 3.78901535645 Force two-norm initial, final = 49.0674 49.0674 Force max component initial, final = 28.6616 28.6616 Final line search alpha, max atom move = 2.5995e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 67.92 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.81 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004182 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009 3.8120782 3.8120782 5329.4287 5233.1387 5394.2253 5360.9219 3.8120782 0 2010 3.8120782 3.8120782 5329.4287 5233.1387 5394.2253 5360.9219 3.8120782 0 Loop time of 0.00303102 on 1 procs for 1 steps with 116 atoms 132.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8120782292 3.8120782292 3.8120782292 Force two-norm initial, final = 49.0561 49.0561 Force max component initial, final = 28.6644 28.6644 Final line search alpha, max atom move = 2.59924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020986 | 0.0020986 | 0.0020986 | 0.0 | 69.24 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 9.27 Comm | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.47 Other | | 0.0004568 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010 3.8218825 3.8218825 5372.3829 5303.0618 5397.2862 5416.8006 3.8218825 0 2011 3.8218825 3.8218825 5372.3829 5303.0618 5397.2862 5416.8006 3.8218825 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82188250518 3.82188250518 3.82188250518 Force two-norm initial, final = 49.4494 49.4494 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 66.95 Neigh | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 10.89 Comm | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.52 Other | | 0.0004251 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011 3.8169929 3.8169929 5348.257 5263.8833 5395.5771 5385.3105 3.8169929 0 2012 3.8169929 3.8169929 5348.257 5263.8833 5395.5771 5385.3105 3.8169929 0 Loop time of 0.00271916 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2283 49.2283 Force max component initial, final = 28.6716 28.6716 Final line search alpha, max atom move = 2.59859e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001822 | 0.001822 | 0.001822 | 0.0 | 67.01 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.51 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004468 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012 3.7979004 3.7979004 5320.003 5217.56 5393.2698 5349.1791 3.7979004 0 2013 3.7979004 3.7979004 5320.003 5217.56 5393.2698 5349.1791 3.7979004 0 Loop time of 0.00269723 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979004179 3.7979004179 3.7979004179 Force two-norm initial, final = 48.97 48.97 Force max component initial, final = 28.6594 28.6594 Final line search alpha, max atom move = 5.1994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 68.41 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.79 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004022 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013 3.768509 3.768509 5380.1345 5323.8747 5396.0251 5420.5036 3.768509 0 2014 3.768509 3.768509 5380.1345 5323.8747 5396.0251 5420.5036 3.768509 0 Loop time of 0.0027678 on 1 procs for 1 steps with 116 atoms 144.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7685089971 3.7685089971 3.7685089971 Force two-norm initial, final = 49.52 49.52 Force max component initial, final = 28.8041 28.8041 Final line search alpha, max atom move = 2.58664e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001904 | 0.001904 | 0.001904 | 0.0 | 68.79 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.29 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004134 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014 3.7426559 3.7426559 5409.8471 5384.3422 5396.1952 5449.0039 3.7426559 0 2015 3.7426559 3.7426559 5409.8471 5384.3422 5396.1952 5449.0039 3.7426559 0 Loop time of 0.00271916 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74265594933 3.74265594933 3.74265594933 Force two-norm initial, final = 49.7927 49.7927 Force max component initial, final = 28.9555 28.9555 Final line search alpha, max atom move = 2.57311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 68.43 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.44 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.53 Other | | 0.0004046 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015 3.7384866 3.7384866 5396.4196 5369.525 5393.3064 5426.4273 3.7384866 0 2016 3.7384866 3.7384866 5396.4196 5369.525 5393.3064 5426.4273 3.7384866 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7384865978 3.7384865978 3.7384865978 Force two-norm initial, final = 49.6689 49.6689 Force max component initial, final = 28.8356 28.8356 Final line search alpha, max atom move = 2.58382e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 68.31 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.32 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004163 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016 3.723453 3.723453 5392.5118 5374.8676 5390.3269 5412.3408 3.723453 0 2017 3.723453 3.723453 5392.5118 5374.8676 5390.3269 5412.3408 3.723453 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72345302265 3.72345302265 3.72345302265 Force two-norm initial, final = 49.6327 49.6327 Force max component initial, final = 28.7607 28.7607 Final line search alpha, max atom move = 2.59054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 68.75 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.22 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004096 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017 3.699263 3.699263 5389.835 5380.3365 5392.3514 5396.817 3.699263 0 2018 3.699263 3.699263 5389.835 5380.3365 5392.3514 5396.817 3.699263 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69926304284 3.69926304284 3.69926304284 Force two-norm initial, final = 49.6079 49.6079 Force max component initial, final = 28.6782 28.6782 Final line search alpha, max atom move = 2.59799e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 67.08 Neigh | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 11.17 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004339 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018 3.686907 3.686907 5399.4775 5395.2461 5399.1151 5404.0714 3.686907 0 2019 3.686907 3.686907 5399.4775 5395.2461 5399.1151 5404.0714 3.686907 0 Loop time of 0.00275612 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68690701061 3.68690701061 3.68690701061 Force two-norm initial, final = 49.6966 49.6966 Force max component initial, final = 28.7168 28.7168 Final line search alpha, max atom move = 2.59451e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 66.45 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.42 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.22 Other | | 0.0004654 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019 3.6904644 3.6904644 5391.2679 5402.5542 5366.8621 5404.3873 3.6904644 0 2020 3.6904644 3.6904644 5391.2679 5402.5542 5366.8621 5404.3873 3.6904644 0 Loop time of 0.00275517 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69046439988 3.69046439988 3.69046439988 Force two-norm initial, final = 49.6213 49.6213 Force max component initial, final = 28.7184 28.7184 Final line search alpha, max atom move = 2.59435e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 67.70 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.57 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004318 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020 3.7057096 3.7057096 5368.7843 5403.4101 5307.3122 5395.6306 3.7057096 0 2021 3.7057096 3.7057096 5368.7843 5403.4101 5307.3122 5395.6306 3.7057096 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70570960751 3.70570960751 3.70570960751 Force two-norm initial, final = 49.4158 49.4158 Force max component initial, final = 28.7133 28.7133 Final line search alpha, max atom move = 2.59482e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 68.15 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.62 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004084 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021 3.7198428 3.7198428 5359.1558 5406.751 5275.4425 5395.274 3.7198428 0 2022 3.7198428 3.7198428 5359.1558 5406.751 5275.4425 5395.274 3.7198428 0 Loop time of 0.00275612 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71984281604 3.71984281604 3.71984281604 Force two-norm initial, final = 49.3285 49.3285 Force max component initial, final = 28.731 28.731 Final line search alpha, max atom move = 2.59322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 66.93 Neigh | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 11.83 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004241 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022 3.7229916 3.7229916 5360.2935 5410.6788 5276.6658 5393.5359 3.7229916 0 2023 3.7229916 3.7229916 5360.2935 5410.6788 5276.6658 5393.5359 3.7229916 0 Loop time of 0.00328708 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 = 3.72299158373 3.72299158373 3.72299158373 Force two-norm initial, final = 49.339 49.339 Force max component initial, final = 28.7519 28.7519 Final line search alpha, max atom move = 2.59134e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 69.98 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 8.64 Comm | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.36 Other | | 0.0005126 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023 3.7190264 3.7190264 5371.509 5413.9523 5303.3437 5397.231 3.7190264 0 2024 3.7190264 3.7190264 5371.509 5413.9523 5303.3437 5397.231 3.7190264 0 Loop time of 0.00455213 on 1 procs for 1 steps with 116 atoms 175.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71902636229 3.71902636229 3.71902636229 Force two-norm initial, final = 49.4412 49.4412 Force max component initial, final = 28.7693 28.7693 Final line search alpha, max atom move = 2.58977e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030501 | 0.0030501 | 0.0030501 | 0.0 | 67.00 Neigh | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 10.02 Comm | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.29 Other | | 0.0007706 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024 3.7227585 3.7227585 5375.2072 5406.736 5328.9367 5389.9491 3.7227585 0 2025 3.7227585 3.7227585 5375.2072 5406.736 5328.9367 5389.9491 3.7227585 0 Loop time of 0.00310683 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72275847831 3.72275847831 3.72275847831 Force two-norm initial, final = 49.4742 49.4742 Force max component initial, final = 28.7309 28.7309 Final line search alpha, max atom move = 2.59323e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 65.58 Neigh | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 12.90 Comm | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.41 Other | | 0.0004694 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025 3.7440665 3.7440665 5376.0273 5394.5254 5344.1434 5389.4132 3.7440665 0 2026 3.7440665 3.7440665 5376.0273 5394.5254 5344.1434 5389.4132 3.7440665 0 Loop time of 0.00276899 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74406647573 3.74406647573 3.74406647573 Force two-norm initial, final = 49.4812 49.4812 Force max component initial, final = 28.666 28.666 Final line search alpha, max atom move = 2.5991e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 68.80 Neigh | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 10.53 Comm | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.49 Other | | 0.0004139 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026 3.7772178 3.7772178 5372.883 5379.0483 5344.0893 5395.5114 3.7772178 0 2027 3.7772178 3.7772178 5372.883 5379.0483 5344.0893 5395.5114 3.7772178 0 Loop time of 0.0027492 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7772177732 3.7772177732 3.7772177732 Force two-norm initial, final = 49.4522 49.4522 Force max component initial, final = 28.6713 28.6713 Final line search alpha, max atom move = 2.59862e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001874 | 0.001874 | 0.001874 | 0.0 | 68.16 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.26 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004177 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027 3.8088381 3.8088381 5358.3137 5356.1148 5325.9587 5392.8678 3.8088381 0 2028 3.8088381 3.8088381 5358.3137 5356.1148 5325.9587 5392.8678 3.8088381 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8088381056 3.8088381056 3.8088381056 Force two-norm initial, final = 49.3184 49.3184 Force max component initial, final = 28.6572 28.6572 Final line search alpha, max atom move = 2.5999e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 67.83 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 10.75 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004206 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028 3.8275195 3.8275195 5329.3487 5319.9125 5295.9926 5372.1411 3.8275195 0 2029 3.8275195 3.8275195 5329.3487 5319.9125 5295.9926 5372.1411 3.8275195 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82751953691 3.82751953691 3.82751953691 Force two-norm initial, final = 49.052 49.052 Force max component initial, final = 28.5471 28.5471 Final line search alpha, max atom move = 2.60993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 67.18 Neigh | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 11.14 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004306 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029 3.8236777 3.8236777 5332.972 5306.6763 5299.6036 5392.636 3.8236777 0 2030 3.8236777 3.8236777 5332.972 5306.6763 5299.6036 5392.636 3.8236777 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82367774674 3.82367774674 3.82367774674 Force two-norm initial, final = 49.0861 49.0861 Force max component initial, final = 28.656 28.656 Final line search alpha, max atom move = 2.60001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 68.61 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.36 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004098 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 2030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030 3.7979777 3.7979777 5388.6419 5339.8995 5346.5571 5479.4692 3.7979777 0 2031 3.7979777 3.7979777 5388.6419 5339.8995 5346.5571 5479.4692 3.7979777 0 Loop time of 0.00278211 on 1 procs for 1 steps with 116 atoms 143.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979776647 3.7979776647 3.7979776647 Force two-norm initial, final = 49.6005 49.6005 Force max component initial, final = 29.1174 29.1174 Final line search alpha, max atom move = 2.5588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 67.82 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.21 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.21 Other | | 0.0004444 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 2031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031 3.7687513 3.7687513 5440.9265 5376.3169 5383.6762 5562.7865 3.7687513 0 2032 3.7687513 3.7687513 5440.9265 5376.3169 5383.6762 5562.7865 3.7687513 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76875129831 3.76875129831 3.76875129831 Force two-norm initial, final = 50.0846 50.0846 Force max component initial, final = 29.5602 29.5602 Final line search alpha, max atom move = 2.52048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 68.83 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.45 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004079 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 2032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032 3.770725 3.770725 5455.0706 5389.1769 5377.6106 5598.4244 3.770725 0 2033 3.770725 3.770725 5455.0706 5389.1769 5377.6106 5598.4244 3.770725 0 Loop time of 0.00459886 on 1 procs for 1 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 = 3.77072497749 3.77072497749 3.77072497749 Force two-norm initial, final = 50.2173 50.2173 Force max component initial, final = 29.7495 29.7495 Final line search alpha, max atom move = 2.50444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031137 | 0.0031137 | 0.0031137 | 0.0 | 67.71 Neigh | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 9.78 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.54 Other | | 0.0007622 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 2033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033 3.813099 3.813099 5409.7636 5304.1071 5368.3577 5556.8261 3.813099 0 2034 3.813099 3.813099 5409.7636 5304.1071 5368.3577 5556.8261 3.813099 0 Loop time of 0.00317287 on 1 procs for 1 steps with 116 atoms 126.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81309899093 3.81309899093 3.81309899093 Force two-norm initial, final = 49.8013 49.8013 Force max component initial, final = 29.5285 29.5285 Final line search alpha, max atom move = 2.52318e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 65.70 Neigh | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 12.45 Comm | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.37 Other | | 0.0004888 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034 3.8402634 3.8402634 5331.1535 5180.6982 5352.3744 5460.3879 3.8402634 0 2035 3.8402634 3.8402634 5331.1535 5180.6982 5352.3744 5460.3879 3.8402634 0 Loop time of 0.00348496 on 1 procs for 1 steps with 116 atoms 114.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84026339544 3.84026339544 3.84026339544 Force two-norm initial, final = 49.0792 49.0792 Force max component initial, final = 29.016 29.016 Final line search alpha, max atom move = 5.13549e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024171 | 0.0024171 | 0.0024171 | 0.0 | 69.36 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 7.92 Comm | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.49 Other | | 0.0005867 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035 3.8440655 3.8440655 5317.0772 5160.1263 5349.354 5441.7512 3.8440655 0 2036 3.8440655 3.8440655 5317.0772 5160.1263 5349.354 5441.7512 3.8440655 0 Loop time of 0.00349498 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 = 3.84406545825 3.84406545825 3.84406545825 Force two-norm initial, final = 48.9501 48.9501 Force max component initial, final = 28.917 28.917 Final line search alpha, max atom move = 5.15308e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022867 | 0.0022867 | 0.0022867 | 0.0 | 65.43 Neigh | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 12.61 Comm | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 6.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.32 Other | | 0.0005441 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036 3.8248405 3.8248405 5377.0952 5251.3044 5361.9047 5518.0766 3.8248405 0 2037 3.8248405 3.8248405 5377.0952 5251.3044 5361.9047 5518.0766 3.8248405 0 Loop time of 0.002671 on 1 procs for 1 steps with 116 atoms 149.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82484048849 3.82484048849 3.82484048849 Force two-norm initial, final = 49.501 49.501 Force max component initial, final = 29.3226 29.3226 Final line search alpha, max atom move = 5.0818e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001812 | 0.001812 | 0.001812 | 0.0 | 67.84 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 11.16 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.35 Other | | 0.0003929 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037 3.7842416 3.7842416 5450.7389 5377.12 5376.2873 5598.8094 3.7842416 0 2038 3.7842416 3.7842416 5450.7389 5377.12 5376.2873 5598.8094 3.7842416 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78424161941 3.78424161941 3.78424161941 Force two-norm initial, final = 50.178 50.178 Force max component initial, final = 29.7516 29.7516 Final line search alpha, max atom move = 2.50426e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001843 | 0.001843 | 0.001843 | 0.0 | 67.71 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.20 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 6.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004041 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038 3.7628935 3.7628935 5444.0026 5373.3974 5385.4878 5573.1228 3.7628935 0 2039 3.7628935 3.7628935 5444.0026 5373.3974 5385.4878 5573.1228 3.7628935 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76289346657 3.76289346657 3.76289346657 Force two-norm initial, final = 50.1137 50.1137 Force max component initial, final = 29.6151 29.6151 Final line search alpha, max atom move = 2.51581e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 68.94 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.21 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004075 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039 3.7871548 3.7871548 5410.7311 5355.554 5363.7114 5512.928 3.7871548 0 2040 3.7871548 3.7871548 5410.7311 5355.554 5363.7114 5512.928 3.7871548 0 Loop time of 0.00282001 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78715475013 3.78715475013 3.78715475013 Force two-norm initial, final = 49.8047 49.8047 Force max component initial, final = 29.2952 29.2952 Final line search alpha, max atom move = 2.54327e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 66.69 Neigh | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 11.14 Comm | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.49 Other | | 0.0004299 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040 3.8169437 3.8169437 5345.0618 5311.5612 5310.3886 5413.2354 3.8169437 0 2041 3.8169437 3.8169437 5345.0618 5311.5612 5310.3886 5413.2354 3.8169437 0 Loop time of 0.00337291 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 = 3.81694374251 3.81694374251 3.81694374251 Force two-norm initial, final = 49.1978 49.1978 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002317 | 0.002317 | 0.002317 | 0.0 | 68.69 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 8.36 Comm | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.46 Other | | 0.0005679 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041 3.8291577 3.8291577 5326.1878 5312.0321 5292.6965 5373.8348 3.8291577 0 2042 3.8291577 3.8291577 5326.1878 5312.0321 5292.6965 5373.8348 3.8291577 0 Loop time of 0.00450993 on 1 procs for 1 steps with 116 atoms 177.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82915772985 3.82915772985 3.82915772985 Force two-norm initial, final = 49.0231 49.0231 Force max component initial, final = 28.5561 28.5561 Final line search alpha, max atom move = 2.6091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030406 | 0.0030406 | 0.0030406 | 0.0 | 67.42 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 10.07 Comm | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.000741 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042 3.8169929 3.8169929 5348.257 5344.1945 5315.2659 5385.3105 3.8169929 0 2043 3.8169929 3.8169929 5348.257 5344.1945 5315.2659 5385.3105 3.8169929 0 Loop time of 0.00457597 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 = 3.81699288463 3.81699288463 3.81699288463 Force two-norm initial, final = 49.2259 49.2259 Force max component initial, final = 28.6171 28.6171 Final line search alpha, max atom move = 2.60354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 66.22 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 10.62 Comm | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007768 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043 3.7885722 3.7885722 5370.1909 5373.0356 5340.2823 5397.2547 3.7885722 0 2044 3.7885722 3.7885722 5370.1909 5373.0356 5340.2823 5397.2547 3.7885722 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78857224909 3.78857224909 3.78857224909 Force two-norm initial, final = 49.4275 49.4275 Force max component initial, final = 28.6805 28.6805 Final line search alpha, max atom move = 2.59778e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 67.60 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.35 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004344 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044 3.7544419 3.7544419 5375.8485 5389.8704 5346.0418 5391.6332 3.7544419 0 2045 3.7544419 3.7544419 5375.8485 5389.8704 5346.0418 5391.6332 3.7544419 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75444188932 3.75444188932 3.75444188932 Force two-norm initial, final = 49.4795 49.4795 Force max component initial, final = 28.6507 28.6507 Final line search alpha, max atom move = 2.60049e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018353 | 0.0018353 | 0.0018353 | 0.0 | 67.50 Neigh | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 11.40 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.53 Other | | 0.0004091 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045 3.7278949 3.7278949 5375.0491 5402.6589 5335.0392 5387.4492 3.7278949 0 2046 3.7278949 3.7278949 5375.0491 5402.6589 5335.0392 5387.4492 3.7278949 0 Loop time of 0.00277114 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72789492288 3.72789492288 3.72789492288 Force two-norm initial, final = 49.4725 49.4725 Force max component initial, final = 28.7093 28.7093 Final line search alpha, max atom move = 2.59518e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 68.85 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.32 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.41 Other | | 0.0004156 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046 3.7186731 3.7186731 5374.7289 5413.2499 5313.5305 5397.4065 3.7186731 0 2047 3.7186731 3.7186731 5374.7289 5413.2499 5313.5305 5397.4065 3.7186731 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71867308738 3.71867308738 3.71867308738 Force two-norm initial, final = 49.4705 49.4705 Force max component initial, final = 28.7655 28.7655 Final line search alpha, max atom move = 2.59011e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 68.99 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.13 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004096 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047 3.7217692 3.7217692 5362.8017 5411.9123 5283.1182 5393.3746 3.7217692 0 2048 3.7217692 3.7217692 5362.8017 5411.9123 5283.1182 5393.3746 3.7217692 0 Loop time of 0.00272679 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72176916801 3.72176916801 3.72176916801 Force two-norm initial, final = 49.3618 49.3618 Force max component initial, final = 28.7584 28.7584 Final line search alpha, max atom move = 2.59075e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 68.40 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.12 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004098 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048 3.7222607 3.7222607 5358.6156 5408.2532 5272.2783 5395.3153 3.7222607 0 2049 3.7222607 3.7222607 5358.6156 5408.2532 5272.2783 5395.3153 3.7222607 0 Loop time of 0.00267792 on 1 procs for 1 steps with 116 atoms 149.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72226065707 3.72226065707 3.72226065707 Force two-norm initial, final = 49.3238 49.3238 Force max component initial, final = 28.739 28.739 Final line search alpha, max atom move = 2.5925e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 68.31 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.38 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004067 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049 3.7112127 3.7112127 5363.3861 5403.8862 5292.546 5393.7261 3.7112127 0 2050 3.7112127 3.7112127 5363.3861 5403.8862 5292.546 5393.7261 3.7112127 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71121268924 3.71121268924 3.71121268924 Force two-norm initial, final = 49.3666 49.3666 Force max component initial, final = 28.7158 28.7158 Final line search alpha, max atom move = 2.59459e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 67.61 Neigh | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 11.68 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004115 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050 3.6947232 3.6947232 5385.3952 5404.0353 5348.3029 5403.8473 3.6947232 0 2051 3.6947232 3.6947232 5385.3952 5404.0353 5348.3029 5403.8473 3.6947232 0 Loop time of 0.00316811 on 1 procs for 1 steps with 116 atoms 126.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69472316633 3.69472316633 3.69472316633 Force two-norm initial, final = 49.5676 49.5676 Force max component initial, final = 28.7166 28.7166 Final line search alpha, max atom move = 2.59452e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 69.91 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 8.71 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.28 Other | | 0.0004947 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 2052 3.6864489 3.6864489 5398.5214 5398.3394 5392.4617 5404.7632 3.6864489 0 Loop time of 0.00339293 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 = 3.68644894157 3.68644894157 3.68644894157 Force two-norm initial, final = 49.6878 49.6878 Force max component initial, final = 28.7204 28.7204 Final line search alpha, max atom move = 2.59417e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 65.50 Neigh | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 13.20 Comm | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.30 Other | | 0.0005105 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 2053 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 Loop time of 0.00284481 on 1 procs for 1 steps with 116 atoms 140.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7914 49.7914 Force max component initial, final = 28.7912 28.7912 Final line search alpha, max atom move = 2.5878e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019352 | 0.0019352 | 0.0019352 | 0.0 | 68.03 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 10.51 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.34 Other | | 0.0004356 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053 3.6837129 3.6837129 5383.6486 5378.6583 5389.6436 5382.6438 3.6837129 0 2054 3.6837129 3.6837129 5383.6486 5378.6583 5389.6436 5382.6438 3.6837129 0 Loop time of 0.00273204 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68371287815 3.68371287815 3.68371287815 Force two-norm initial, final = 49.551 49.551 Force max component initial, final = 28.6401 28.6401 Final line search alpha, max atom move = 2.60145e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 68.75 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.43 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004044 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054 3.7042753 3.7042753 5386.8995 5374.8167 5392.1643 5393.7174 3.7042753 0 2055 3.7042753 3.7042753 5386.8995 5374.8167 5392.1643 5393.7174 3.7042753 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70427528005 3.70427528005 3.70427528005 Force two-norm initial, final = 49.5809 49.5809 Force max component initial, final = 28.6617 28.6617 Final line search alpha, max atom move = 2.59949e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 68.19 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.58 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.56 Other | | 0.0004003 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055 3.7205123 3.7205123 5391.7178 5371.3687 5395.0049 5408.7798 3.7205123 0 2056 3.7205123 3.7205123 5391.7178 5371.3687 5395.0049 5408.7798 3.7205123 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72051231632 3.72051231632 3.72051231632 Force two-norm initial, final = 49.6254 49.6254 Force max component initial, final = 28.7418 28.7418 Final line search alpha, max atom move = 2.59225e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 67.98 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.24 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.58 Other | | 0.0004213 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056 3.7250751 3.7250751 5399.0214 5375.745 5397.4036 5423.9156 3.7250751 0 2057 3.7250751 3.7250751 5399.0214 5375.745 5397.4036 5423.9156 3.7250751 0 Loop time of 0.00374699 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72507512908 3.72507512908 3.72507512908 Force two-norm initial, final = 49.6928 49.6928 Force max component initial, final = 28.8222 28.8222 Final line search alpha, max atom move = 2.58501e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026107 | 0.0026107 | 0.0026107 | 0.0 | 69.67 Neigh | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 8.22 Comm | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.39 Other | | 0.0006151 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057 3.7447938 3.7447938 5389.7396 5351.5501 5398.552 5419.1167 3.7447938 0 2058 3.7447938 3.7447938 5389.7396 5351.5501 5398.552 5419.1167 3.7447938 0 Loop time of 0.00400996 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 = 3.7447937982 3.7447937982 3.7447937982 Force two-norm initial, final = 49.6077 49.6077 Force max component initial, final = 28.7967 28.7967 Final line search alpha, max atom move = 2.5873e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027246 | 0.0027246 | 0.0027246 | 0.0 | 67.95 Neigh | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 9.30 Comm | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.39 Other | | 0.0006618 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058 3.7714447 3.7714447 5319.5035 5225.7696 5396.1837 5336.5571 3.7714447 0 2059 3.7714447 3.7714447 5319.5035 5225.7696 5396.1837 5336.5571 3.7714447 0 Loop time of 0.00444007 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 = 3.77144474693 3.77144474693 3.77144474693 Force two-norm initial, final = 48.9649 48.9649 Force max component initial, final = 28.6749 28.6749 Final line search alpha, max atom move = 5.1966e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029316 | 0.0029316 | 0.0029316 | 0.0 | 66.03 Neigh | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 10.54 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.38 Other | | 0.0007741 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059 3.7917164 3.7917164 5328.9713 5240.9249 5397.238 5348.7511 3.7917164 0 2060 3.7917164 3.7917164 5328.9713 5240.9249 5397.238 5348.7511 3.7917164 0 Loop time of 0.00454807 on 1 procs for 1 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 = 3.79171639329 3.79171639329 3.79171639329 Force two-norm initial, final = 49.0514 49.0514 Force max component initial, final = 28.6805 28.6805 Final line search alpha, max atom move = 2.59779e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030487 | 0.0030487 | 0.0030487 | 0.0 | 67.03 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.18 Comm | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.27 Other | | 0.0007682 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060 3.8007487 3.8007487 5373.5878 5313.57 5399.8038 5407.3898 3.8007487 0 2061 3.8007487 3.8007487 5373.5878 5313.57 5399.8038 5407.3898 3.8007487 0 Loop time of 0.00439215 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 = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.4599 49.4599 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002924 | 0.002924 | 0.002924 | 0.0 | 66.57 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 10.47 Comm | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.36 Other | | 0.0007498 | | | 17.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061 3.7962173 3.7962173 5349.6321 5274.709 5398.4297 5375.7576 3.7962173 0 2062 3.7962173 3.7962173 5349.6321 5274.709 5398.4297 5375.7576 3.7962173 0 Loop time of 0.00427794 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 = 3.79621725089 3.79621725089 3.79621725089 Force two-norm initial, final = 49.2403 49.2403 Force max component initial, final = 28.6868 28.6868 Final line search alpha, max atom move = 2.59722e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028806 | 0.0028806 | 0.0028806 | 0.0 | 67.34 Neigh | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 10.32 Comm | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.37 Other | | 0.0006995 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062 3.7791335 3.7791335 5312.4374 5213.4461 5396.0614 5327.8048 3.7791335 0 2063 3.7791335 3.7791335 5312.4374 5213.4461 5396.0614 5327.8048 3.7791335 0 Loop time of 0.00411201 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 = 3.77913345094 3.77913345094 3.77913345094 Force two-norm initial, final = 48.9005 48.9005 Force max component initial, final = 28.6742 28.6742 Final line search alpha, max atom move = 5.19671e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027456 | 0.0027456 | 0.0027456 | 0.0 | 66.77 Neigh | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 10.43 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.40 Other | | 0.0006859 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063 3.7540526 3.7540526 5365.9599 5308.1073 5397.8142 5391.9583 3.7540526 0 2064 3.7540526 3.7540526 5365.9599 5308.1073 5397.8142 5391.9583 3.7540526 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75405263003 3.75405263003 3.75405263003 Force two-norm initial, final = 49.3896 49.3896 Force max component initial, final = 28.6835 28.6835 Final line search alpha, max atom move = 2.59751e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 68.42 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.66 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004106 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064 3.7292134 3.7292134 5406.6856 5386.7159 5398.3412 5434.9997 3.7292134 0 2065 3.7292134 3.7292134 5406.6856 5386.7159 5398.3412 5434.9997 3.7292134 0 Loop time of 0.00280213 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72921339691 3.72921339691 3.72921339691 Force two-norm initial, final = 49.7633 49.7633 Force max component initial, final = 28.8811 28.8811 Final line search alpha, max atom move = 2.57974e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 67.04 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 10.88 Comm | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 6.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.000433 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065 3.723453 3.723453 5392.5118 5369.3923 5395.8022 5412.3408 3.723453 0 2066 3.723453 3.723453 5392.5118 5369.3923 5395.8022 5412.3408 3.723453 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72345302265 3.72345302265 3.72345302265 Force two-norm initial, final = 49.6328 49.6328 Force max component initial, final = 28.7607 28.7607 Final line search alpha, max atom move = 2.59054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 67.56 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.51 Comm | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 6.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004117 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066 3.7105657 3.7105657 5388.7907 5374.0262 5393.1475 5399.1983 3.7105657 0 2067 3.7105657 3.7105657 5388.7907 5374.0262 5393.1475 5399.1983 3.7105657 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71056570106 3.71056570106 3.71056570106 Force two-norm initial, final = 49.5984 49.5984 Force max component initial, final = 28.6909 28.6909 Final line search alpha, max atom move = 2.59685e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 68.09 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.67 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.66 Other | | 0.0004046 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067 3.6905733 3.6905733 5383.5073 5376.0732 5390.4284 5384.0204 3.6905733 0 2068 3.6905733 3.6905733 5383.5073 5376.0732 5390.4284 5384.0204 3.6905733 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69057329465 3.69057329465 3.69057329465 Force two-norm initial, final = 49.5497 49.5497 Force max component initial, final = 28.6443 28.6443 Final line search alpha, max atom move = 2.60107e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 68.58 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.37 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.15 Other | | 0.0004134 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068 3.6741385 3.6741385 5399.9204 5395.4132 5401.1425 5403.2056 3.6741385 0 2069 3.6741385 3.6741385 5399.9204 5395.4132 5401.1425 5403.2056 3.6741385 0 Loop time of 0.00278592 on 1 procs for 1 steps with 116 atoms 143.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67413846306 3.67413846306 3.67413846306 Force two-norm initial, final = 49.7007 49.7007 Force max component initial, final = 28.7122 28.7122 Final line search alpha, max atom move = 2.59492e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 68.12 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.45 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.60 Other | | 0.0004184 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069 3.678654 3.678654 5422.5307 5420.955 5401.9852 5444.6518 3.678654 0 2070 3.678654 3.678654 5422.5307 5420.955 5401.9852 5444.6518 3.678654 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67865399146 3.67865399146 3.67865399146 Force two-norm initial, final = 49.9091 49.9091 Force max component initial, final = 28.9324 28.9324 Final line search alpha, max atom move = 2.57517e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 68.09 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.40 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004325 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070 3.6986272 3.6986272 5418.5193 5429.3458 5365.4358 5460.7764 3.6986272 0 2071 3.6986272 3.6986272 5418.5193 5429.3458 5365.4358 5460.7764 3.6986272 0 Loop time of 0.00279498 on 1 procs for 1 steps with 116 atoms 143.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69862718717 3.69862718717 3.69862718717 Force two-norm initial, final = 49.8732 49.8732 Force max component initial, final = 29.0181 29.0181 Final line search alpha, max atom move = 2.56756e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 68.75 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 9.92 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004339 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071 3.7140898 3.7140898 5382.7978 5418.0672 5304.3 5426.0262 3.7140898 0 2072 3.7140898 3.7140898 5382.7978 5418.0672 5304.3 5426.0262 3.7140898 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71408983087 3.71408983087 3.71408983087 Force two-norm initial, final = 49.5457 49.5457 Force max component initial, final = 28.8334 28.8334 Final line search alpha, max atom move = 2.58401e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 67.58 Neigh | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 10.14 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004468 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072 3.7149554 3.7149554 5351.1848 5406.6908 5268.5336 5378.33 3.7149554 0 2073 3.7149554 3.7149554 5351.1848 5406.6908 5268.5336 5378.33 3.7149554 0 Loop time of 0.00270391 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71495540728 3.71495540728 3.71495540728 Force two-norm initial, final = 49.2552 49.2552 Force max component initial, final = 28.7307 28.7307 Final line search alpha, max atom move = 2.59325e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 68.32 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.43 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004148 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073 3.7117762 3.7117762 5336.4871 5399.8445 5262.994 5346.6227 3.7117762 0 2074 3.7117762 3.7117762 5336.4871 5399.8445 5262.994 5346.6227 3.7117762 0 Loop time of 0.00426888 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 = 3.71177622866 3.71177622866 3.71177622866 Force two-norm initial, final = 49.1196 49.1196 Force max component initial, final = 28.6943 28.6943 Final line search alpha, max atom move = 2.59654e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029087 | 0.0029087 | 0.0029087 | 0.0 | 68.14 Neigh | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 8.05 Comm | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 6.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.36 Other | | 0.000735 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074 3.7217355 3.7217355 5336.2851 5392.2712 5281.119 5335.4649 3.7217355 0 2075 3.7217355 3.7217355 5336.2851 5392.2712 5281.119 5335.4649 3.7217355 0 Loop time of 0.00455093 on 1 procs for 1 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 = 3.72173546435 3.72173546435 3.72173546435 Force two-norm initial, final = 49.1168 49.1168 Force max component initial, final = 28.6541 28.6541 Final line search alpha, max atom move = 2.60018e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030761 | 0.0030761 | 0.0030761 | 0.0 | 67.59 Neigh | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 9.92 Comm | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.0007544 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075 3.7505853 3.7505853 5352.5362 5387.653 5309.8038 5360.1517 3.7505853 0 2076 3.7505853 3.7505853 5352.5362 5387.653 5309.8038 5360.1517 3.7505853 0 Loop time of 0.003407 on 1 procs for 1 steps with 116 atoms 117.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75058533614 3.75058533614 3.75058533614 Force two-norm initial, final = 49.2655 49.2655 Force max component initial, final = 28.6295 28.6295 Final line search alpha, max atom move = 2.60241e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 64.16 Neigh | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 13.21 Comm | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.32 Other | | 0.000572 | | | 16.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076 3.7885722 3.7885722 5370.1909 5383.8538 5329.4641 5397.2547 3.7885722 0 2077 3.7885722 3.7885722 5370.1909 5383.8538 5329.4641 5397.2547 3.7885722 0 Loop time of 0.00277114 on 1 procs for 1 steps with 116 atoms 144.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78857224909 3.78857224909 3.78857224909 Force two-norm initial, final = 49.4278 49.4278 Force max component initial, final = 28.6805 28.6805 Final line search alpha, max atom move = 2.59778e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001905 | 0.001905 | 0.001905 | 0.0 | 68.74 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 10.57 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.51 Other | | 0.0004008 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077 3.8218825 3.8218825 5372.3829 5370.0761 5330.2719 5416.8006 3.8218825 0 2078 3.8218825 3.8218825 5372.3829 5370.0761 5330.2719 5416.8006 3.8218825 0 Loop time of 0.00272918 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82188250518 3.82188250518 3.82188250518 Force two-norm initial, final = 49.4483 49.4483 Force max component initial, final = 28.7844 28.7844 Final line search alpha, max atom move = 2.58841e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 68.27 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.37 Comm | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004096 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078 3.8402293 3.8402293 5349.3897 5335.6548 5309.535 5402.9794 3.8402293 0 2079 3.8402293 3.8402293 5349.3897 5335.6548 5309.535 5402.9794 3.8402293 0 Loop time of 0.00459504 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 = 3.84022930139 3.84022930139 3.84022930139 Force two-norm initial, final = 49.2369 49.2369 Force max component initial, final = 28.711 28.711 Final line search alpha, max atom move = 2.59503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003082 | 0.003082 | 0.003082 | 0.0 | 67.07 Neigh | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 10.69 Comm | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.40 Other | | 0.0007515 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079 3.8358129 3.8358129 5327.6906 5299.1504 5292.4274 5391.4939 3.8358129 0 2080 3.8358129 3.8358129 5327.6906 5299.1504 5292.4274 5391.4939 3.8358129 0 Loop time of 0.00345707 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 = 3.8358128668 3.8358128668 3.8358128668 Force two-norm initial, final = 49.0377 49.0377 Force max component initial, final = 28.6499 28.6499 Final line search alpha, max atom move = 2.60056e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022504 | 0.0022504 | 0.0022504 | 0.0 | 65.10 Neigh | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 12.49 Comm | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.29 Other | | 0.0005579 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 2080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080 3.8148135 3.8148135 5359.0608 5307.5122 5315.6458 5454.0244 3.8148135 0 2081 3.8148135 3.8148135 5359.0608 5307.5122 5315.6458 5454.0244 3.8148135 0 Loop time of 0.00411892 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 = 3.8148135092 3.8148135092 3.8148135092 Force two-norm initial, final = 49.3285 49.3285 Force max component initial, final = 28.9822 28.9822 Final line search alpha, max atom move = 2.57074e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029194 | 0.0029194 | 0.0029194 | 0.0 | 70.88 Neigh | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 6.93 Comm | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.48 Other | | 0.0006709 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 2081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081 3.7907967 3.7907967 5434.1619 5362.7126 5368.5433 5571.2296 3.7907967 0 2082 3.7907967 3.7907967 5434.1619 5362.7126 5368.5433 5571.2296 3.7907967 0 Loop time of 0.00458193 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 = 3.79079670202 3.79079670202 3.79079670202 Force two-norm initial, final = 50.0241 50.0241 Force max component initial, final = 29.605 29.605 Final line search alpha, max atom move = 2.51666e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030775 | 0.0030775 | 0.0030775 | 0.0 | 67.17 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 10.00 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007818 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 2082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082 3.7816108 3.7816108 5477.7622 5402.2416 5386.665 5644.3799 3.7816108 0 2083 3.7816108 3.7816108 5477.7622 5402.2416 5386.665 5644.3799 3.7816108 0 Loop time of 0.00306392 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78161077061 3.78161077061 3.78161077061 Force two-norm initial, final = 50.4294 50.4294 Force max component initial, final = 29.9937 29.9937 Final line search alpha, max atom move = 2.48404e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 66.28 Neigh | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 12.79 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.32 Other | | 0.0004573 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083 3.816506 3.816506 5433.9896 5326.0897 5368.7477 5607.1314 3.816506 0 2084 3.816506 3.816506 5433.9896 5326.0897 5368.7477 5607.1314 3.816506 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81650597324 3.81650597324 3.81650597324 Force two-norm initial, final = 50.0276 50.0276 Force max component initial, final = 29.7958 29.7958 Final line search alpha, max atom move = 2.50055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 68.16 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.38 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.000422 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084 3.8457129 3.8457129 5335.579 5172.0797 5346.5189 5488.1384 3.8457129 0 2085 3.8457129 3.8457129 5335.579 5172.0797 5346.5189 5488.1384 3.8457129 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8457129108 3.8457129108 3.8457129108 Force two-norm initial, final = 49.123 49.123 Force max component initial, final = 29.1635 29.1635 Final line search alpha, max atom move = 5.10953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 66.59 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 10.64 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.47 Other | | 0.0004551 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085 3.8498419 3.8498419 5313.0594 5138.7456 5341.2962 5459.1366 3.8498419 0 2086 3.8498419 3.8498419 5313.0594 5138.7456 5341.2962 5459.1366 3.8498419 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 151.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8498418797 3.8498418797 3.8498418797 Force two-norm initial, final = 48.9164 48.9164 Force max component initial, final = 29.0094 29.0094 Final line search alpha, max atom move = 5.13667e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 67.65 Neigh | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 11.32 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.32 Other | | 0.0003946 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086 3.8290292 3.8290292 5398.6984 5269.1655 5360.9118 5566.0179 3.8290292 0 2087 3.8290292 3.8290292 5398.6984 5269.1655 5360.9118 5566.0179 3.8290292 0 Loop time of 0.00267506 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82902917262 3.82902917262 3.82902917262 Force two-norm initial, final = 49.7028 49.7028 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03803e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018125 | 0.0018125 | 0.0018125 | 0.0 | 67.75 Neigh | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 11.37 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0003939 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087 3.7895188 3.7895188 5472.9688 5392.6826 5381.2358 5644.988 3.7895188 0 2088 3.7895188 3.7895188 5472.9688 5392.6826 5381.2358 5644.988 3.7895188 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78951875723 3.78951875723 3.78951875723 Force two-norm initial, final = 50.386 50.386 Force max component initial, final = 29.997 29.997 Final line search alpha, max atom move = 2.48378e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 67.84 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.27 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004399 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088 3.7842416 3.7842416 5450.7389 5374.6004 5378.8069 5598.8094 3.7842416 0 2089 3.7842416 3.7842416 5450.7389 5374.6004 5378.8069 5598.8094 3.7842416 0 Loop time of 0.00314903 on 1 procs for 1 steps with 116 atoms 127.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78424161941 3.78424161941 3.78424161941 Force two-norm initial, final = 50.178 50.178 Force max component initial, final = 29.7516 29.7516 Final line search alpha, max atom move = 2.50426e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 69.31 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 9.27 Comm | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.41 Other | | 0.0004873 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089 3.8064963 3.8064963 5383.0262 5323.7747 5333.2375 5492.0665 3.8064963 0 2090 3.8064963 3.8064963 5383.0262 5323.7747 5333.2375 5492.0665 3.8064963 0 Loop time of 0.0045352 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 = 3.80649629057 3.80649629057 3.80649629057 Force two-norm initial, final = 49.5504 49.5504 Force max component initial, final = 29.1844 29.1844 Final line search alpha, max atom move = 2.55294e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030496 | 0.0030496 | 0.0030496 | 0.0 | 67.24 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 9.94 Comm | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.26 Other | | 0.0007665 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090 3.8299912 3.8299912 5331.7019 5295.9243 5295.4344 5403.747 3.8299912 0 2091 3.8299912 3.8299912 5331.7019 5295.9243 5295.4344 5403.747 3.8299912 0 Loop time of 0.00439 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 = 3.82999117637 3.82999117637 3.82999117637 Force two-norm initial, final = 49.0751 49.0751 Force max component initial, final = 28.715 28.715 Final line search alpha, max atom move = 5.18932e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029399 | 0.0029399 | 0.0029399 | 0.0 | 66.97 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 10.48 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.33 Other | | 0.0007279 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091 3.8413982 3.8413982 5337.709 5320.2906 5299.8779 5392.9586 3.8413982 0 2092 3.8413982 3.8413982 5337.709 5320.2906 5299.8779 5392.9586 3.8413982 0 Loop time of 0.00450587 on 1 procs for 1 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 = 3.84139815388 3.84139815388 3.84139815388 Force two-norm initial, final = 49.1295 49.1295 Force max component initial, final = 28.6577 28.6577 Final line search alpha, max atom move = 2.59985e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030441 | 0.0030441 | 0.0030441 | 0.0 | 67.56 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 9.87 Comm | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.0007536 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092 3.8301271 3.8301271 5367.6248 5361.1674 5325.7392 5415.9676 3.8301271 0 2093 3.8301271 3.8301271 5367.6248 5361.1674 5325.7392 5415.9676 3.8301271 0 Loop time of 0.00381303 on 1 procs for 1 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 = 3.83012705278 3.83012705278 3.83012705278 Force two-norm initial, final = 49.4046 49.4046 Force max component initial, final = 28.78 28.78 Final line search alpha, max atom move = 2.58881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002465 | 0.002465 | 0.002465 | 0.0 | 64.65 Neigh | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 12.77 Comm | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.25 Other | | 0.0006371 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093 3.8007487 3.8007487 5373.5878 5381.2351 5332.1387 5407.3898 3.8007487 0 2094 3.8007487 3.8007487 5373.5878 5381.2351 5332.1387 5407.3898 3.8007487 0 Loop time of 0.00273681 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80074870215 3.80074870215 3.80074870215 Force two-norm initial, final = 49.4592 49.4592 Force max component initial, final = 28.7344 28.7344 Final line search alpha, max atom move = 2.59291e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 68.35 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.26 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004144 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094 3.7629866 3.7629866 5358.7916 5386.4402 5317.7973 5372.1372 3.7629866 0 2095 3.7629866 3.7629866 5358.7916 5386.4402 5317.7973 5372.1372 3.7629866 0 Loop time of 0.00271106 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76298657886 3.76298657886 3.76298657886 Force two-norm initial, final = 49.3229 49.3229 Force max component initial, final = 28.6231 28.6231 Final line search alpha, max atom move = 2.603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 68.27 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 10.32 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004177 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095 3.7294357 3.7294357 5340.8097 5390.4804 5291.4277 5340.5211 3.7294357 0 2096 3.7294357 3.7294357 5340.8097 5390.4804 5291.4277 5340.5211 3.7294357 0 Loop time of 0.00269008 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72943566475 3.72943566475 3.72943566475 Force two-norm initial, final = 49.1581 49.1581 Force max component initial, final = 28.6445 28.6445 Final line search alpha, max atom move = 2.60105e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 67.68 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.33 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.000433 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096 3.7129781 3.7129781 5334.1728 5397.1392 5266.4158 5338.9636 3.7129781 0 2097 3.7129781 3.7129781 5334.1728 5397.1392 5266.4158 5338.9636 3.7129781 0 Loop time of 0.00276899 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71297811397 3.71297811397 3.71297811397 Force two-norm initial, final = 49.0981 49.0981 Force max component initial, final = 28.6799 28.6799 Final line search alpha, max atom move = 2.59784e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 67.63 Neigh | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 11.56 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004101 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097 3.7133779 3.7133779 5344.2798 5404.0647 5263.4228 5365.3518 3.7133779 0 2098 3.7133779 3.7133779 5344.2798 5404.0647 5263.4228 5365.3518 3.7133779 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71337785593 3.71337785593 3.71337785593 Force two-norm initial, final = 49.1916 49.1916 Force max component initial, final = 28.7167 28.7167 Final line search alpha, max atom move = 2.59451e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 68.39 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.34 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004129 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098 3.7159302 3.7159302 5371.2496 5414.1297 5288.9003 5410.7189 3.7159302 0 2099 3.7159302 3.7159302 5371.2496 5414.1297 5288.9003 5410.7189 3.7159302 0 Loop time of 0.00268984 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71593022327 3.71593022327 3.71593022327 Force two-norm initial, final = 49.4397 49.4397 Force max component initial, final = 28.7702 28.7702 Final line search alpha, max atom move = 2.58969e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 68.38 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.41 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004058 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099 3.7052474 3.7052474 5408.8675 5426.7856 5345.7005 5454.1163 3.7052474 0 2100 3.7052474 3.7052474 5408.8675 5426.7856 5345.7005 5454.1163 3.7052474 0 Loop time of 0.00451183 on 1 procs for 1 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 = 3.70524739521 3.70524739521 3.70524739521 Force two-norm initial, final = 49.7849 49.7849 Force max component initial, final = 28.9827 28.9827 Final line search alpha, max atom move = 2.5707e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003041 | 0.003041 | 0.003041 | 0.0 | 67.40 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 10.15 Comm | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007513 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100 3.684437 3.684437 5425.6795 5426.939 5393.7875 5456.3119 3.684437 0 2101 3.684437 3.684437 5425.6795 5426.939 5393.7875 5456.3119 3.684437 0 Loop time of 0.00450802 on 1 procs for 1 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 = 3.68443699048 3.68443699048 3.68443699048 Force two-norm initial, final = 49.9384 49.9384 Force max component initial, final = 28.9944 28.9944 Final line search alpha, max atom move = 2.56966e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030477 | 0.0030477 | 0.0030477 | 0.0 | 67.61 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 9.96 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007501 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 2102 3.6732767 3.6732767 5409.7699 5405.1235 5406.1043 5418.0817 3.6732767 0 Loop time of 0.0033071 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7914 49.7914 Force max component initial, final = 28.7912 28.7912 Final line search alpha, max atom move = 2.5878e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 65.02 Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 13.66 Comm | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.37 Other | | 0.000499 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 2103 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6673 49.6673 Force max component initial, final = 28.71 28.71 Final line search alpha, max atom move = 2.59512e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 67.46 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.48 Comm | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.17 Other | | 0.0004346 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103 3.6754267 3.6754267 5384.015 5379.3944 5393.0591 5379.5914 3.6754267 0 2104 3.6754267 3.6754267 5384.015 5379.3944 5393.0591 5379.5914 3.6754267 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6754266657 3.6754266657 3.6754266657 Force two-norm initial, final = 49.5543 49.5543 Force max component initial, final = 28.6582 28.6582 Final line search alpha, max atom move = 2.5998e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 68.51 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.51 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004044 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104 3.6914131 3.6914131 5384.3708 5373.9804 5394.5911 5384.5411 3.6914131 0 2105 3.6914131 3.6914131 5384.3708 5373.9804 5394.5911 5384.5411 3.6914131 0 Loop time of 0.00378799 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 = 3.69141310319 3.69141310319 3.69141310319 Force two-norm initial, final = 49.5576 49.5576 Force max component initial, final = 28.6664 28.6664 Final line search alpha, max atom move = 2.59906e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 66.40 Neigh | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 12.01 Comm | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.33 Other | | 0.0005939 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105 3.7042753 3.7042753 5386.8995 5370.8352 5396.1457 5393.7174 3.7042753 0 2106 3.7042753 3.7042753 5386.8995 5370.8352 5396.1457 5393.7174 3.7042753 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70427528005 3.70427528005 3.70427528005 Force two-norm initial, final = 49.581 49.581 Force max component initial, final = 28.6747 28.6747 Final line search alpha, max atom move = 2.59832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 67.23 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 11.01 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004284 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106 3.7087229 3.7087229 5397.16 5381.8671 5398.2538 5411.3592 3.7087229 0 2107 3.7087229 3.7087229 5397.16 5381.8671 5398.2538 5411.3592 3.7087229 0 Loop time of 0.00434589 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 = 3.70872288789 3.70872288789 3.70872288789 Force two-norm initial, final = 49.6754 49.6754 Force max component initial, final = 28.7555 28.7555 Final line search alpha, max atom move = 2.59101e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028994 | 0.0028994 | 0.0028994 | 0.0 | 66.72 Neigh | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 10.83 Comm | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.0007279 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107 3.7288528 3.7288528 5377.9807 5341.3815 5398.944 5393.6165 3.7288528 0 2108 3.7288528 3.7288528 5377.9807 5341.3815 5398.944 5393.6165 3.7288528 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72885283971 3.72885283971 3.72885283971 Force two-norm initial, final = 49.4993 49.4993 Force max component initial, final = 28.6895 28.6895 Final line search alpha, max atom move = 2.59697e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 68.00 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 10.84 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004089 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108 3.7514164 3.7514164 5309.0232 5218.146 5397.497 5311.4265 3.7514164 0 2109 3.7514164 3.7514164 5309.0232 5218.146 5397.497 5311.4265 3.7514164 0 Loop time of 0.00265598 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75141638295 3.75141638295 3.75141638295 Force two-norm initial, final = 48.8688 48.8688 Force max component initial, final = 28.6818 28.6818 Final line search alpha, max atom move = 5.19533e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 66.93 Neigh | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 12.16 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0003936 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109 3.7689605 3.7689605 5328.2622 5249.3039 5399.1649 5336.3178 3.7689605 0 2110 3.7689605 3.7689605 5328.2622 5249.3039 5399.1649 5336.3178 3.7689605 0 Loop time of 0.00353289 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.0445 49.0445 Force max component initial, final = 28.6907 28.6907 Final line search alpha, max atom move = 5.19373e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024853 | 0.0024853 | 0.0024853 | 0.0 | 70.35 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 7.98 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.36 Other | | 0.0005612 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110 3.7772178 3.7772178 5372.883 5321.7457 5401.3919 5395.5114 3.7772178 0 2111 3.7772178 3.7772178 5372.883 5321.7457 5401.3919 5395.5114 3.7772178 0 Loop time of 0.00453186 on 1 procs for 1 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 = 3.7772177732 3.7772177732 3.7772177732 Force two-norm initial, final = 49.453 49.453 Force max component initial, final = 28.7025 28.7025 Final line search alpha, max atom move = 2.59579e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030148 | 0.0030148 | 0.0030148 | 0.0 | 66.52 Neigh | 0.000489 | 0.000489 | 0.000489 | 0.0 | 10.79 Comm | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007589 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111 3.7730347 3.7730347 5349.204 5283.4997 5400.2123 5363.9 3.7730347 0 2112 3.7730347 3.7730347 5349.204 5283.4997 5400.2123 5363.9 3.7730347 0 Loop time of 0.00422192 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 = 3.77303466845 3.77303466845 3.77303466845 Force two-norm initial, final = 49.236 49.236 Force max component initial, final = 28.6963 28.6963 Final line search alpha, max atom move = 2.59636e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027957 | 0.0027957 | 0.0027957 | 0.0 | 66.22 Neigh | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 10.97 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.50 Other | | 0.0007064 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112 3.7579461 3.7579461 5305.2292 5211.2552 5397.692 5306.7405 3.7579461 0 2113 3.7579461 3.7579461 5305.2292 5211.2552 5397.692 5306.7405 3.7579461 0 Loop time of 0.00264692 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75794612562 3.75794612562 3.75794612562 Force two-norm initial, final = 48.8343 48.8343 Force max component initial, final = 28.6829 28.6829 Final line search alpha, max atom move = 5.19514e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 68.28 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.77 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.19 Other | | 0.0003951 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113 3.7370175 3.7370175 5351.0172 5292.6693 5398.3261 5362.0563 3.7370175 0 2114 3.7370175 3.7370175 5351.0172 5292.6693 5398.3261 5362.0563 3.7370175 0 Loop time of 0.00270891 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73701747928 3.73701747928 3.73701747928 Force two-norm initial, final = 49.2523 49.2523 Force max component initial, final = 28.6862 28.6862 Final line search alpha, max atom move = 2.59727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 67.69 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.53 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.67 Other | | 0.0004184 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114 3.7135934 3.7135934 5401.4803 5387.3308 5398.9144 5418.1957 3.7135934 0 2115 3.7135934 3.7135934 5401.4803 5387.3308 5398.9144 5418.1957 3.7135934 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.713593431 3.713593431 3.713593431 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 28.7918 28.7918 Final line search alpha, max atom move = 2.58774e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 67.81 Neigh | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 11.41 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.57 Other | | 0.000401 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115 3.7065664 3.7065664 5387.4067 5369.0568 5396.7457 5396.4177 3.7065664 0 2116 3.7065664 3.7065664 5387.4067 5369.0568 5396.7457 5396.4177 3.7065664 0 Loop time of 0.00272679 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70656637195 3.70656637195 3.70656637195 Force two-norm initial, final = 49.5857 49.5857 Force max component initial, final = 28.6778 28.6778 Final line search alpha, max atom move = 2.59803e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 67.29 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 10.82 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004425 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116 3.6964026 3.6964026 5385.506 5373.2609 5395.1383 5388.1189 3.6964026 0 2117 3.6964026 3.6964026 5385.506 5373.2609 5395.1383 5388.1189 3.6964026 0 Loop time of 0.0026989 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69640258835 3.69640258835 3.69640258835 Force two-norm initial, final = 49.5681 49.5681 Force max component initial, final = 28.6693 28.6693 Final line search alpha, max atom move = 2.5988e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 68.33 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.42 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.48 Other | | 0.0004058 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117 3.6806241 3.6806241 5382.4937 5375.8655 5393.4841 5378.1316 3.6806241 0 2118 3.6806241 3.6806241 5382.4937 5375.8655 5393.4841 5378.1316 3.6806241 0 Loop time of 0.00268793 on 1 procs for 1 steps with 116 atoms 148.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6806241061 3.6806241061 3.6806241061 Force two-norm initial, final = 49.5404 49.5404 Force max component initial, final = 28.6605 28.6605 Final line search alpha, max atom move = 2.5996e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 68.09 Neigh | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 10.44 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004086 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118 3.6670789 3.6670789 5392.7191 5391.6793 5392.5427 5393.9355 3.6670789 0 2119 3.6670789 3.6670789 5392.7191 5391.6793 5392.5427 5393.9355 3.6670789 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66707888535 3.66707888535 3.66707888535 Force two-norm initial, final = 49.6344 49.6344 Force max component initial, final = 28.6629 28.6629 Final line search alpha, max atom move = 2.59938e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 67.70 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.47 Comm | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 6.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004027 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119 3.6671106 3.6671106 5431.2565 5426.4826 5408.8933 5458.3936 3.6671106 0 2120 3.6671106 3.6671106 5431.2565 5426.4826 5408.8933 5458.3936 3.6671106 0 Loop time of 0.0027771 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66711059413 3.66711059413 3.66711059413 Force two-norm initial, final = 49.9895 49.9895 Force max component initial, final = 29.0054 29.0054 Final line search alpha, max atom move = 2.56868e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 67.32 Neigh | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 10.47 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 7.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.000412 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120 3.6861114 3.6861114 5452.1747 5446.0633 5405.977 5504.4837 3.6861114 0 2121 3.6861114 3.6861114 5452.1747 5446.0633 5405.977 5504.4837 3.6861114 0 Loop time of 0.00278711 on 1 procs for 1 steps with 116 atoms 143.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.686111416 3.686111416 3.686111416 Force two-norm initial, final = 50.1831 50.1831 Force max component initial, final = 29.2504 29.2504 Final line search alpha, max atom move = 2.54718e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 69.04 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.22 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004058 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121 3.7026603 3.7026603 5426.6096 5437.1984 5364.3525 5478.2781 3.7026603 0 2122 3.7026603 3.7026603 5426.6096 5437.1984 5364.3525 5478.2781 3.7026603 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70266032175 3.70266032175 3.70266032175 Force two-norm initial, final = 49.9483 49.9483 Force max component initial, final = 29.1111 29.1111 Final line search alpha, max atom move = 2.55936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 68.39 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.55 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004163 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2122 3.7057096 3.7057096 5368.7843 5412.5187 5298.2036 5395.6306 3.7057096 0 2123 3.7057096 3.7057096 5368.7843 5412.5187 5298.2036 5395.6306 3.7057096 0 Loop time of 0.00273204 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70570960751 3.70570960751 3.70570960751 Force two-norm initial, final = 49.4163 49.4163 Force max component initial, final = 28.7617 28.7617 Final line search alpha, max atom move = 2.59046e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001879 | 0.001879 | 0.001879 | 0.0 | 68.78 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.14 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004079 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123 3.7056628 3.7056628 5324.5306 5392.9141 5255.4493 5325.2285 3.7056628 0 2124 3.7056628 3.7056628 5324.5306 5392.9141 5255.4493 5325.2285 3.7056628 0 Loop time of 0.00266218 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70566280668 3.70566280668 3.70566280668 Force two-norm initial, final = 49.0096 49.0096 Force max component initial, final = 28.6575 28.6575 Final line search alpha, max atom move = 5.19975e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 67.58 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 11.16 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004032 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124 3.7212254 3.7212254 5307.4855 5381.4014 5244.2352 5296.8198 3.7212254 0 2125 3.7212254 3.7212254 5307.4855 5381.4014 5244.2352 5296.8198 3.7212254 0 Loop time of 0.00342894 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 = 3.72122541909 3.72122541909 3.72122541909 Force two-norm initial, final = 48.8528 48.8528 Force max component initial, final = 28.5963 28.5963 Final line search alpha, max atom move = 5.21087e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023866 | 0.0023866 | 0.0023866 | 0.0 | 69.60 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 8.55 Comm | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.38 Other | | 0.000551 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125 3.7553244 3.7553244 5319.3071 5379.0133 5258.9996 5319.9085 3.7553244 0 2126 3.7553244 3.7553244 5319.3071 5379.0133 5258.9996 5319.9085 3.7553244 0 Loop time of 0.00323009 on 1 procs for 1 steps with 116 atoms 123.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75532440627 3.75532440627 3.75532440627 Force two-norm initial, final = 48.9609 48.9609 Force max component initial, final = 28.5836 28.5836 Final line search alpha, max atom move = 5.21318e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 64.69 Neigh | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 13.82 Comm | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.36 Other | | 0.0004995 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126 3.7962173 3.7962173 5349.6321 5382.6174 5290.5212 5375.7576 3.7962173 0 2127 3.7962173 3.7962173 5349.6321 5382.6174 5290.5212 5375.7576 3.7962173 0 Loop time of 0.00279689 on 1 procs for 1 steps with 116 atoms 143.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79621725089 3.79621725089 3.79621725089 Force two-norm initial, final = 49.2394 49.2394 Force max component initial, final = 28.6028 28.6028 Final line search alpha, max atom move = 2.60485e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 67.79 Neigh | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 11.48 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004079 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127 3.8301271 3.8301271 5367.6248 5377.3213 5309.5854 5415.9676 3.8301271 0 2128 3.8301271 3.8301271 5367.6248 5377.3213 5309.5854 5415.9676 3.8301271 0 Loop time of 0.00271106 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83012705278 3.83012705278 3.83012705278 Force two-norm initial, final = 49.4051 49.4051 Force max component initial, final = 28.78 28.78 Final line search alpha, max atom move = 2.58881e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 68.47 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.67 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004003 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128 3.8470686 3.8470686 5359.7696 5351.9559 5306.5898 5420.7632 3.8470686 0 2129 3.8470686 3.8470686 5359.7696 5351.9559 5306.5898 5420.7632 3.8470686 0 Loop time of 0.00456095 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 = 3.8470686474 3.8470686474 3.8470686474 Force two-norm initial, final = 49.333 49.333 Force max component initial, final = 28.8055 28.8055 Final line search alpha, max atom move = 2.58652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030622 | 0.0030622 | 0.0030622 | 0.0 | 67.14 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.71 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.0007911 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129 3.8427776 3.8427776 5330.8809 5305.4584 5285.6927 5401.4916 3.8427776 0 2130 3.8427776 3.8427776 5330.8809 5305.4584 5285.6927 5401.4916 3.8427776 0 Loop time of 0.00433397 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 = 3.84277764847 3.84277764847 3.84277764847 Force two-norm initial, final = 49.0675 49.0675 Force max component initial, final = 28.7031 28.7031 Final line search alpha, max atom move = 5.19149e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029097 | 0.0029097 | 0.0029097 | 0.0 | 67.14 Neigh | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 10.04 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.35 Other | | 0.0007331 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 2130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130 3.8279081 3.8279081 5340.5588 5289.3547 5291.2777 5441.0439 3.8279081 0 2131 3.8279081 3.8279081 5340.5588 5289.3547 5291.2777 5441.0439 3.8279081 0 Loop time of 0.00264001 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82790814021 3.82790814021 3.82790814021 Force two-norm initial, final = 49.1587 49.1587 Force max component initial, final = 28.9132 28.9132 Final line search alpha, max atom move = 5.15375e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 67.39 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.65 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 6.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004072 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4358 Ave neighs/atom = 37.569 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 : 2131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131 3.813099 3.813099 5409.7636 5334.0988 5338.366 5556.8261 3.813099 0 2132 3.813099 3.813099 5409.7636 5334.0988 5338.366 5556.8261 3.813099 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81309899093 3.81309899093 3.81309899093 Force two-norm initial, final = 49.8007 49.8007 Force max component initial, final = 29.5285 29.5285 Final line search alpha, max atom move = 2.52318e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 68.68 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.39 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004122 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132 3.7994436 3.7994436 5478.9039 5392.9882 5379.0737 5664.6497 3.7994436 0 2133 3.7994436 3.7994436 5478.9039 5392.9882 5379.0737 5664.6497 3.7994436 0 Loop time of 0.00272918 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79944356304 3.79944356304 3.79944356304 Force two-norm initial, final = 50.4428 50.4428 Force max component initial, final = 30.1015 30.1015 Final line search alpha, max atom move = 2.47516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 67.36 Neigh | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 10.80 Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.91 Other | | 0.0004108 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133 3.8200859 3.8200859 5450.869 5339.8823 5365.2997 5647.4249 3.8200859 0 2134 3.8200859 3.8200859 5450.869 5339.8823 5365.2997 5647.4249 3.8200859 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82008594741 3.82008594741 3.82008594741 Force two-norm initial, final = 50.1866 50.1866 Force max component initial, final = 30.0099 30.0099 Final line search alpha, max atom move = 2.48271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 68.45 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.42 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004148 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134 3.8510601 3.8510601 5340.406 5167.1494 5338.1284 5515.9402 3.8510601 0 2135 3.8510601 3.8510601 5340.406 5167.1494 5338.1284 5515.9402 3.8510601 0 Loop time of 0.00367808 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 = 3.85106005385 3.85106005385 3.85106005385 Force two-norm initial, final = 49.1705 49.1705 Force max component initial, final = 29.3112 29.3112 Final line search alpha, max atom move = 5.08377e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 70.10 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 7.53 Comm | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.24 Other | | 0.0006056 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135 3.8555779 3.8555779 5313.2979 5126.6538 5331.2809 5481.959 3.8555779 0 2136 3.8555779 3.8555779 5313.2979 5126.6538 5331.2809 5481.959 3.8555779 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85557787833 3.85557787833 3.85557787833 Force two-norm initial, final = 48.9218 48.9218 Force max component initial, final = 29.1307 29.1307 Final line search alpha, max atom move = 5.11529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 66.32 Neigh | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 12.65 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004072 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136 3.8329102 3.8329102 5419.7279 5289.0357 5357.8958 5612.2522 3.8329102 0 2137 3.8329102 3.8329102 5419.7279 5289.0357 5357.8958 5612.2522 3.8329102 0 Loop time of 0.00266194 on 1 procs for 1 steps with 116 atoms 150.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83291017914 3.83291017914 3.83291017914 Force two-norm initial, final = 49.8998 49.8998 Force max component initial, final = 29.823 29.823 Final line search alpha, max atom move = 4.99653e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 68.68 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.64 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0003908 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137 3.8019755 3.8019755 5490.0982 5403.023 5382.7655 5684.5062 3.8019755 0 2138 3.8019755 3.8019755 5490.0982 5403.023 5382.7655 5684.5062 3.8019755 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80197548129 3.80197548129 3.80197548129 Force two-norm initial, final = 50.5473 50.5473 Force max component initial, final = 30.207 30.207 Final line search alpha, max atom move = 2.46651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 68.48 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.49 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004141 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138 3.8077348 3.8077348 5436.5535 5354.7928 5356.4242 5598.4435 3.8077348 0 2139 3.8077348 3.8077348 5436.5535 5354.7928 5356.4242 5598.4435 3.8077348 0 Loop time of 0.00269818 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80773481977 3.80773481977 3.80773481977 Force two-norm initial, final = 50.0493 50.0493 Force max component initial, final = 29.7496 29.7496 Final line search alpha, max atom move = 2.50443e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 67.91 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.63 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004172 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139 3.8229082 3.8229082 5357.3037 5297.2382 5302.4308 5472.2419 3.8229082 0 2140 3.8229082 3.8229082 5357.3037 5297.2382 5302.4308 5472.2419 3.8229082 0 Loop time of 0.00405216 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 = 3.82290821923 3.82290821923 3.82290821923 Force two-norm initial, final = 49.3142 49.3142 Force max component initial, final = 29.079 29.079 Final line search alpha, max atom move = 5.12437e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027893 | 0.0027893 | 0.0027893 | 0.0 | 68.83 Neigh | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 8.41 Comm | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.54 Other | | 0.0006793 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140 3.838326 3.838326 5327.9486 5294.5884 5283.1337 5406.1236 3.838326 0 2141 3.838326 3.838326 5327.9486 5294.5884 5283.1337 5406.1236 3.838326 0 Loop time of 0.00393105 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 = 3.83832604984 3.83832604984 3.83832604984 Force two-norm initial, final = 49.0409 49.0409 Force max component initial, final = 28.7277 28.7277 Final line search alpha, max atom move = 5.18704e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025806 | 0.0025806 | 0.0025806 | 0.0 | 65.65 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 11.42 Comm | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.38 Other | | 0.0006666 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141 3.8476494 3.8476494 5350.5873 5337.5562 5300.5834 5413.6224 3.8476494 0 2142 3.8476494 3.8476494 5350.5873 5337.5562 5300.5834 5413.6224 3.8476494 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84764939345 3.84764939345 3.84764939345 Force two-norm initial, final = 49.2485 49.2485 Force max component initial, final = 28.7675 28.7675 Final line search alpha, max atom move = 2.58993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 68.28 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.23 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004182 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142 3.838108 3.838108 5368.0703 5371.3959 5311.0318 5421.7831 3.838108 0 2143 3.838108 3.838108 5368.0703 5371.3959 5311.0318 5421.7831 3.838108 0 Loop time of 0.00446796 on 1 procs for 1 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 = 3.83810795643 3.83810795643 3.83810795643 Force two-norm initial, final = 49.4093 49.4093 Force max component initial, final = 28.8109 28.8109 Final line search alpha, max atom move = 2.58603e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029726 | 0.0029726 | 0.0029726 | 0.0 | 66.53 Neigh | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 10.03 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.42 Other | | 0.0007739 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143 3.8088381 3.8088381 5358.3137 5382.7445 5299.329 5392.8678 3.8088381 0 2144 3.8088381 3.8088381 5358.3137 5382.7445 5299.329 5392.8678 3.8088381 0 Loop time of 0.00456595 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 = 3.8088381056 3.8088381056 3.8088381056 Force two-norm initial, final = 49.3193 49.3193 Force max component initial, final = 28.6572 28.6572 Final line search alpha, max atom move = 2.5999e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031128 | 0.0031128 | 0.0031128 | 0.0 | 68.17 Neigh | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 9.02 Comm | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.000771 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144 3.7689605 3.7689605 5328.2622 5379.7883 5268.6805 5336.3178 3.7689605 0 2145 3.7689605 3.7689605 5328.2622 5379.7883 5268.6805 5336.3178 3.7689605 0 Loop time of 0.00457692 on 1 procs for 1 steps with 116 atoms 174.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76896046896 3.76896046896 3.76896046896 Force two-norm initial, final = 49.043 49.043 Force max component initial, final = 28.5877 28.5877 Final line search alpha, max atom move = 2.60622e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030599 | 0.0030599 | 0.0030599 | 0.0 | 66.85 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.12 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.28 Other | | 0.0007868 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145 3.7308884 3.7308884 5308.615 5379.7631 5246.5744 5299.5073 3.7308884 0 2146 3.7308884 3.7308884 5308.615 5379.7631 5246.5744 5299.5073 3.7308884 0 Loop time of 0.00437999 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 = 3.73088835058 3.73088835058 3.73088835058 Force two-norm initial, final = 48.863 48.863 Force max component initial, final = 28.5876 28.5876 Final line search alpha, max atom move = 5.21246e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029418 | 0.0029418 | 0.0029418 | 0.0 | 67.17 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 10.23 Comm | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.27 Other | | 0.0007327 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146 3.7086117 3.7086117 5315.4189 5387.9685 5248.3035 5309.9846 3.7086117 0 2147 3.7086117 3.7086117 5315.4189 5387.9685 5248.3035 5309.9846 3.7086117 0 Loop time of 0.00452495 on 1 procs for 1 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 = 3.70861171543 3.70861171543 3.70861171543 Force two-norm initial, final = 48.9259 48.9259 Force max component initial, final = 28.6312 28.6312 Final line search alpha, max atom move = 5.20452e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030701 | 0.0030701 | 0.0030701 | 0.0 | 67.85 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 9.93 Comm | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.26 Other | | 0.0007401 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147 3.7049767 3.7049767 5352.0875 5405.5349 5280.7489 5369.9786 3.7049767 0 2148 3.7049767 3.7049767 5352.0875 5405.5349 5280.7489 5369.9786 3.7049767 0 Loop time of 0.00453305 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 = 3.70497665286 3.70497665286 3.70497665286 Force two-norm initial, final = 49.2628 49.2628 Force max component initial, final = 28.7245 28.7245 Final line search alpha, max atom move = 2.5938e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030842 | 0.0030842 | 0.0030842 | 0.0 | 68.04 Neigh | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 9.64 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007486 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148 3.7052474 3.7052474 5408.8675 5429.5595 5342.9266 5454.1163 3.7052474 0 2149 3.7052474 3.7052474 5408.8675 5429.5595 5342.9266 5454.1163 3.7052474 0 Loop time of 0.00450206 on 1 procs for 1 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 = 3.70524739521 3.70524739521 3.70524739521 Force two-norm initial, final = 49.785 49.785 Force max component initial, final = 28.9827 28.9827 Final line search alpha, max atom move = 2.5707e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 66.30 Neigh | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 10.58 Comm | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007706 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149 3.6927181 3.6927181 5448.4362 5445.7332 5396.0652 5503.5101 3.6927181 0 2150 3.6927181 3.6927181 5448.4362 5445.7332 5396.0652 5503.5101 3.6927181 0 Loop time of 0.00455499 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 = 3.69271805379 3.69271805379 3.69271805379 Force two-norm initial, final = 50.1489 50.1489 Force max component initial, final = 29.2452 29.2452 Final line search alpha, max atom move = 2.54763e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 66.61 Neigh | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 10.78 Comm | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.46 Other | | 0.0007565 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150 3.6724259 3.6724259 5443.477 5436.7384 5412.5238 5481.1688 3.6724259 0 2151 3.6724259 3.6724259 5443.477 5436.7384 5412.5238 5481.1688 3.6724259 0 Loop time of 0.00451803 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 = 3.67242592307 3.67242592307 3.67242592307 Force two-norm initial, final = 50.1023 50.1023 Force max component initial, final = 29.1265 29.1265 Final line search alpha, max atom move = 2.55801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00302 | 0.00302 | 0.00302 | 0.0 | 66.84 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.80 Comm | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007882 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 2152 3.6644595 3.6644595 5396.2895 5397.9745 5388.1048 5402.7893 3.6644595 0 Loop time of 0.00455785 on 1 procs for 1 steps with 116 atoms 175.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66445953418 3.66445953418 3.66445953418 Force two-norm initial, final = 49.6673 49.6673 Force max component initial, final = 28.71 28.71 Final line search alpha, max atom move = 2.59512e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030358 | 0.0030358 | 0.0030358 | 0.0 | 66.61 Neigh | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 10.13 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.38 Other | | 0.0007966 | | | 17.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 2153 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 Loop time of 0.00458002 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 = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.7385 49.7385 Force max component initial, final = 28.7626 28.7626 Final line search alpha, max atom move = 2.59037e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030448 | 0.0030448 | 0.0030448 | 0.0 | 66.48 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 10.50 Comm | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.31 Other | | 0.0007787 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153 3.665329 3.665329 5384.4319 5380.3232 5395.7531 5377.2194 3.665329 0 2154 3.665329 3.665329 5384.4319 5380.3232 5395.7531 5377.2194 3.665329 0 Loop time of 0.00452209 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 = 3.6653289554 3.6653289554 3.6653289554 Force two-norm initial, final = 49.5582 49.5582 Force max component initial, final = 28.6726 28.6726 Final line search alpha, max atom move = 2.59851e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 66.96 Neigh | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 10.24 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.32 Other | | 0.0007696 | | | 17.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154 3.6783172 3.6783172 5381.7076 5373.1542 5396.2809 5375.6878 3.6783172 0 2155 3.6783172 3.6783172 5381.7076 5373.1542 5396.2809 5375.6878 3.6783172 0 Loop time of 0.00418115 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 = 3.67831715962 3.67831715962 3.67831715962 Force two-norm initial, final = 49.5332 49.5332 Force max component initial, final = 28.6754 28.6754 Final line search alpha, max atom move = 2.59825e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 66.75 Neigh | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 10.07 Comm | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 6.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.26 Other | | 0.0007 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155 3.688871 3.688871 5383.3122 5370.4148 5397.1562 5382.3656 3.688871 0 2156 3.688871 3.688871 5383.3122 5370.4148 5397.1562 5382.3656 3.688871 0 Loop time of 0.00439 on 1 procs for 1 steps with 116 atoms 182.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.688871007 3.688871007 3.688871007 Force two-norm initial, final = 49.5479 49.5479 Force max component initial, final = 28.68 28.68 Final line search alpha, max atom move = 2.59783e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002986 | 0.002986 | 0.002986 | 0.0 | 68.02 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 9.52 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.28 Other | | 0.0007265 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156 3.693227 3.693227 5395.2426 5386.1437 5399.4575 5400.1267 3.693227 0 2157 3.693227 3.693227 5395.2426 5386.1437 5399.4575 5400.1267 3.693227 0 Loop time of 0.00289011 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69322704 3.69322704 3.69322704 Force two-norm initial, final = 49.6577 49.6577 Force max component initial, final = 28.6958 28.6958 Final line search alpha, max atom move = 2.5964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 65.29 Neigh | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 11.66 Comm | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.27 Other | | 0.000483 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157 3.7131568 3.7131568 5368.7183 5331.5069 5401.7111 5372.937 3.7131568 0 2158 3.7131568 3.7131568 5368.7183 5331.5069 5401.7111 5372.937 3.7131568 0 Loop time of 0.00281191 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71315681904 3.71315681904 3.71315681904 Force two-norm initial, final = 49.4142 49.4142 Force max component initial, final = 28.7042 28.7042 Final line search alpha, max atom move = 2.59564e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00195 | 0.00195 | 0.00195 | 0.0 | 69.35 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.21 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.0004072 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158 3.7319222 3.7319222 5303.6886 5212.6643 5402.8519 5295.5497 3.7319222 0 2159 3.7319222 3.7319222 5303.6886 5212.6643 5402.8519 5295.5497 3.7319222 0 Loop time of 0.00270486 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8204 48.8204 Force max component initial, final = 28.7103 28.7103 Final line search alpha, max atom move = 5.19018e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 67.88 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.35 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004241 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159 3.7469226 3.7469226 5332.1356 5257.648 5405.7423 5333.0165 3.7469226 0 2160 3.7469226 3.7469226 5332.1356 5257.648 5405.7423 5333.0165 3.7469226 0 Loop time of 0.00261807 on 1 procs for 1 steps with 116 atoms 152.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74692260436 3.74692260436 3.74692260436 Force two-norm initial, final = 49.08 49.08 Force max component initial, final = 28.7256 28.7256 Final line search alpha, max atom move = 5.18741e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 67.65 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.80 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.35 Other | | 0.0004048 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160 3.7544419 3.7544419 5375.8485 5327.9748 5407.9373 5391.6332 3.7544419 0 2161 3.7544419 3.7544419 5375.8485 5327.9748 5407.9373 5391.6332 3.7544419 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75444188932 3.75444188932 3.75444188932 Force two-norm initial, final = 49.4802 49.4802 Force max component initial, final = 28.7373 28.7373 Final line search alpha, max atom move = 2.59265e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 68.30 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 10.51 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.000417 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161 3.7505853 3.7505853 5352.5362 5290.6698 5406.787 5360.1517 3.7505853 0 2162 3.7505853 3.7505853 5352.5362 5290.6698 5406.787 5360.1517 3.7505853 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75058533614 3.75058533614 3.75058533614 Force two-norm initial, final = 49.2666 49.2666 Force max component initial, final = 28.7312 28.7312 Final line search alpha, max atom move = 2.5932e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 68.34 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.26 Comm | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004129 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162 3.7373751 3.7373751 5303.0881 5210.5203 5403.6393 5295.1047 3.7373751 0 2163 3.7373751 3.7373751 5303.0881 5210.5203 5403.6393 5295.1047 3.7373751 0 Loop time of 0.003896 on 1 procs for 1 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 = 3.73737507391 3.73737507391 3.73737507391 Force two-norm initial, final = 48.815 48.815 Force max component initial, final = 28.7145 28.7145 Final line search alpha, max atom move = 5.18943e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027325 | 0.0027325 | 0.0027325 | 0.0 | 70.14 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 7.26 Comm | 0.000211 | 0.000211 | 0.000211 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.43 Other | | 0.0006528 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2163 3.720236 3.720236 5339.8803 5278.6553 5401.9712 5339.0143 3.720236 0 2164 3.720236 3.720236 5339.8803 5278.6553 5401.9712 5339.0143 3.720236 0 Loop time of 0.00326014 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7202360145 3.7202360145 3.7202360145 Force two-norm initial, final = 49.1503 49.1503 Force max component initial, final = 28.7056 28.7056 Final line search alpha, max atom move = 2.59551e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 65.15 Neigh | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 14.17 Comm | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.45 Other | | 0.0004814 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164 3.6985283 3.6985283 5396.7932 5386.8061 5400.3646 5403.2087 3.6985283 0 2165 3.6985283 3.6985283 5396.7932 5386.8061 5400.3646 5403.2087 3.6985283 0 Loop time of 0.00280809 on 1 procs for 1 steps with 116 atoms 142.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69852833654 3.69852833654 3.69852833654 Force two-norm initial, final = 49.672 49.672 Force max component initial, final = 28.7122 28.7122 Final line search alpha, max atom move = 2.59492e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 68.64 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.55 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.0004182 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165 3.6905733 3.6905733 5383.5073 5368.8115 5397.6901 5384.0204 3.6905733 0 2166 3.6905733 3.6905733 5383.5073 5368.8115 5397.6901 5384.0204 3.6905733 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69057329465 3.69057329465 3.69057329465 Force two-norm initial, final = 49.5498 49.5498 Force max component initial, final = 28.6829 28.6829 Final line search alpha, max atom move = 2.59757e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 68.29 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.67 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004153 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166 3.6824616 3.6824616 5382.4664 5372.5415 5396.5419 5378.3157 3.6824616 0 2167 3.6824616 3.6824616 5382.4664 5372.5415 5396.5419 5378.3157 3.6824616 0 Loop time of 0.00383091 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 = 3.68246164156 3.68246164156 3.68246164156 Force two-norm initial, final = 49.5401 49.5401 Force max component initial, final = 28.6768 28.6768 Final line search alpha, max atom move = 2.59813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002533 | 0.002533 | 0.002533 | 0.0 | 66.12 Neigh | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 11.59 Comm | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.34 Other | | 0.0006089 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167 3.6694275 3.6694275 5381.6311 5375.9621 5395.8354 5373.0958 3.6694275 0 2168 3.6694275 3.6694275 5381.6311 5375.9621 5395.8354 5373.0958 3.6694275 0 Loop time of 0.00269198 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66942753294 3.66942753294 3.66942753294 Force two-norm initial, final = 49.5325 49.5325 Force max component initial, final = 28.673 28.673 Final line search alpha, max atom move = 2.59847e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 68.21 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.55 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004106 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168 3.6594291 3.6594291 5395.7226 5394.2162 5395.8923 5397.0592 3.6594291 0 2169 3.6594291 3.6594291 5395.7226 5394.2162 5395.8923 5397.0592 3.6594291 0 Loop time of 0.00270391 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6594290902 3.6594290902 3.6594290902 Force two-norm initial, final = 49.6621 49.6621 Force max component initial, final = 28.6795 28.6795 Final line search alpha, max atom move = 2.59788e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 67.91 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.73 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.11 Other | | 0.0004098 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169 3.6595351 3.6595351 5425.1365 5424.0833 5396.8705 5454.4557 3.6595351 0 2170 3.6595351 3.6595351 5425.1365 5424.0833 5396.8705 5454.4557 3.6595351 0 Loop time of 0.00294209 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65953505618 3.65953505618 3.65953505618 Force two-norm initial, final = 49.9333 49.9333 Force max component initial, final = 28.9845 28.9845 Final line search alpha, max atom move = 2.57054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 65.56 Neigh | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 12.67 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.37 Other | | 0.0004675 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170 3.6710886 3.6710886 5458.0256 5449.0711 5413.9307 5511.0749 3.6710886 0 2171 3.6710886 3.6710886 5458.0256 5449.0711 5413.9307 5511.0749 3.6710886 0 Loop time of 0.00280714 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6710885995 3.6710885995 3.6710885995 Force two-norm initial, final = 50.2369 50.2369 Force max component initial, final = 29.2854 29.2854 Final line search alpha, max atom move = 2.54413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 67.49 Neigh | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 11.72 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.23 Other | | 0.0004206 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171 3.6861114 3.6861114 5452.1747 5447.5756 5404.4647 5504.4837 3.6861114 0 2172 3.6861114 3.6861114 5452.1747 5447.5756 5404.4647 5504.4837 3.6861114 0 Loop time of 0.00277305 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.686111416 3.686111416 3.686111416 Force two-norm initial, final = 50.1831 50.1831 Force max component initial, final = 29.2504 29.2504 Final line search alpha, max atom move = 2.54718e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 68.58 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.16 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.46 Other | | 0.0004168 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172 3.6930256 3.6930256 5406.0703 5424.9181 5358.8843 5434.4086 3.6930256 0 2173 3.6930256 3.6930256 5406.0703 5424.9181 5358.8843 5434.4086 3.6930256 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69302560084 3.69302560084 3.69302560084 Force two-norm initial, final = 49.7583 49.7583 Force max component initial, final = 28.878 28.878 Final line search alpha, max atom move = 2.58002e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 67.74 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.22 Comm | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 6.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.000412 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173 3.7005657 3.7005657 5343.2015 5396.3312 5289.8999 5343.3734 3.7005657 0 2174 3.7005657 3.7005657 5343.2015 5396.3312 5289.8999 5343.3734 3.7005657 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70056565682 3.70056565682 3.70056565682 Force two-norm initial, final = 49.1803 49.1803 Force max component initial, final = 28.6756 28.6756 Final line search alpha, max atom move = 2.59823e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 68.36 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.59 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004144 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174 3.7210327 3.7210327 5307.091 5379.0179 5245.704 5296.5511 3.7210327 0 2175 3.7210327 3.7210327 5307.091 5379.0179 5245.704 5296.5511 3.7210327 0 Loop time of 0.00279713 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72103274252 3.72103274252 3.72103274252 Force two-norm initial, final = 48.849 48.849 Force max component initial, final = 28.5836 28.5836 Final line search alpha, max atom move = 5.21318e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 67.00 Neigh | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 11.56 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004272 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175 3.7579461 3.7579461 5305.2292 5375.6592 5233.288 5306.7405 3.7579461 0 2176 3.7579461 3.7579461 5305.2292 5375.6592 5233.288 5306.7405 3.7579461 0 Loop time of 0.00265789 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75794612562 3.75794612562 3.75794612562 Force two-norm initial, final = 48.8322 48.8322 Force max component initial, final = 28.5658 28.5658 Final line search alpha, max atom move = 5.21644e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 67.22 Neigh | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 10.35 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004349 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176 3.7994695 3.7994695 5322.3001 5378.5558 5242.2901 5346.0543 3.7994695 0 2177 3.7994695 3.7994695 5322.3001 5378.5558 5242.2901 5346.0543 3.7994695 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79946945191 3.79946945191 3.79946945191 Force two-norm initial, final = 48.9892 48.9892 Force max component initial, final = 28.5812 28.5812 Final line search alpha, max atom move = 2.60681e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018544 | 0.0018544 | 0.0018544 | 0.0 | 67.53 Neigh | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 11.15 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004244 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177 3.8328419 3.8328419 5343.9814 5377.9871 5263.1963 5390.761 3.8328419 0 2178 3.8328419 3.8328419 5343.9814 5377.9871 5263.1963 5390.761 3.8328419 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83284188166 3.83284188166 3.83284188166 Force two-norm initial, final = 49.1887 49.1887 Force max component initial, final = 28.646 28.646 Final line search alpha, max atom move = 2.60091e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 69.00 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.21 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004091 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178 3.8476494 3.8476494 5350.5873 5361.1927 5276.9469 5413.6224 3.8476494 0 2179 3.8476494 3.8476494 5350.5873 5361.1927 5276.9469 5413.6224 3.8476494 0 Loop time of 0.00270987 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84764939345 3.84764939345 3.84764939345 Force two-norm initial, final = 49.2494 49.2494 Force max component initial, final = 28.7675 28.7675 Final line search alpha, max atom move = 2.58993e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001821 | 0.001821 | 0.001821 | 0.0 | 67.20 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.88 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004306 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179 3.8448255 3.8448255 5336.5839 5323.5792 5270.1227 5416.0498 3.8448255 0 2180 3.8448255 3.8448255 5336.5839 5323.5792 5270.1227 5416.0498 3.8448255 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84482547267 3.84482547267 3.84482547267 Force two-norm initial, final = 49.1209 49.1209 Force max component initial, final = 28.7804 28.7804 Final line search alpha, max atom move = 5.17753e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 68.79 Neigh | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 10.95 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0003946 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180 3.837323 3.837323 5327.4012 5286.2213 5262.1539 5433.8284 3.837323 0 2181 3.837323 3.837323 5327.4012 5286.2213 5262.1539 5433.8284 3.837323 0 Loop time of 0.00264716 on 1 procs for 1 steps with 116 atoms 151.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83732303394 3.83732303394 3.83732303394 Force two-norm initial, final = 49.0382 49.0382 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 5.16059e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 67.86 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.73 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003941 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181 3.8318439 3.8318439 5371.6885 5301.4559 5291.1831 5522.4266 3.8318439 0 2182 3.8318439 3.8318439 5371.6885 5301.4559 5291.1831 5522.4266 3.8318439 0 Loop time of 0.00262189 on 1 procs for 1 steps with 116 atoms 152.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83184385353 3.83184385353 3.83184385353 Force two-norm initial, final = 49.4507 49.4507 Force max component initial, final = 29.3457 29.3457 Final line search alpha, max atom move = 5.0778e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 67.47 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 11.18 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.42 Other | | 0.0004036 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182 3.8200859 3.8200859 5450.869 5360.6235 5344.5585 5647.4249 3.8200859 0 2183 3.8200859 3.8200859 5450.869 5360.6235 5344.5585 5647.4249 3.8200859 0 Loop time of 0.00271487 on 1 procs for 1 steps with 116 atoms 147.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82008594741 3.82008594741 3.82008594741 Force two-norm initial, final = 50.1865 50.1865 Force max component initial, final = 30.0099 30.0099 Final line search alpha, max atom move = 2.48271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 68.28 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.35 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.47 Other | | 0.0004106 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183 3.8264365 3.8264365 5466.9455 5361.3135 5356.2571 5683.2659 3.8264365 0 2184 3.8264365 3.8264365 5466.9455 5361.3135 5356.2571 5683.2659 3.8264365 0 Loop time of 0.004035 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 = 3.82643653897 3.82643653897 3.82643653897 Force two-norm initial, final = 50.338 50.338 Force max component initial, final = 30.2004 30.2004 Final line search alpha, max atom move = 2.46705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028598 | 0.0028598 | 0.0028598 | 0.0 | 70.88 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 7.06 Comm | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 5.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.41 Other | | 0.0006638 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184 3.8538638 3.8538638 5341.4131 5169.8336 5317.3732 5537.0325 3.8538638 0 2185 3.8538638 3.8538638 5341.4131 5169.8336 5317.3732 5537.0325 3.8538638 0 Loop time of 0.00447702 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 = 3.85386381605 3.85386381605 3.85386381605 Force two-norm initial, final = 49.182 49.182 Force max component initial, final = 29.4233 29.4233 Final line search alpha, max atom move = 5.06441e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029809 | 0.0029809 | 0.0029809 | 0.0 | 66.58 Neigh | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 10.52 Comm | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007727 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185 3.8588052 3.8588052 5314.095 5128.2983 5310.0206 5503.9663 3.8588052 0 2186 3.8588052 3.8588052 5314.095 5128.2983 5310.0206 5503.9663 3.8588052 0 Loop time of 0.00282121 on 1 procs for 1 steps with 116 atoms 141.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85880524342 3.85880524342 3.85880524342 Force two-norm initial, final = 48.9312 48.9312 Force max component initial, final = 29.2476 29.2476 Final line search alpha, max atom move = 5.09483e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001827 | 0.001827 | 0.001827 | 0.0 | 64.76 Neigh | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 13.95 Comm | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.25 Other | | 0.0004251 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186 3.8351197 3.8351197 5430.6241 5305.9496 5342.9327 5642.9901 3.8351197 0 2187 3.8351197 3.8351197 5430.6241 5305.9496 5342.9327 5642.9901 3.8351197 0 Loop time of 0.00263286 on 1 procs for 1 steps with 116 atoms 151.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83511968804 3.83511968804 3.83511968804 Force two-norm initial, final = 50.0031 50.0031 Force max component initial, final = 29.9864 29.9864 Final line search alpha, max atom move = 4.96931e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 67.68 Neigh | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 11.36 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0003982 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187 3.8181959 3.8181959 5476.9113 5388.5378 5357.0089 5685.1872 3.8181959 0 2188 3.8181959 3.8181959 5476.9113 5388.5378 5357.0089 5685.1872 3.8181959 0 Loop time of 0.00427198 on 1 procs for 1 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 = 3.81819587056 3.81819587056 3.81819587056 Force two-norm initial, final = 50.4284 50.4284 Force max component initial, final = 30.2106 30.2106 Final line search alpha, max atom move = 2.46621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 67.86 Neigh | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 8.35 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.37 Other | | 0.0007591 | | | 17.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188 3.8290292 3.8290292 5398.6984 5320.6043 5309.473 5566.0179 3.8290292 0 2189 3.8290292 3.8290292 5398.6984 5320.6043 5309.473 5566.0179 3.8290292 0 Loop time of 0.00370598 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 = 3.82902917262 3.82902917262 3.82902917262 Force two-norm initial, final = 49.7016 49.7016 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03803e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024207 | 0.0024207 | 0.0024207 | 0.0 | 65.32 Neigh | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 12.30 Comm | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.32 Other | | 0.0006096 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189 3.835564 3.835564 5336.2885 5284.9876 5267.6282 5456.2496 3.835564 0 2190 3.835564 3.835564 5336.2885 5284.9876 5267.6282 5456.2496 3.835564 0 Loop time of 0.00263596 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83556398436 3.83556398436 3.83556398436 Force two-norm initial, final = 49.1213 49.1213 Force max component initial, final = 28.994 28.994 Final line search alpha, max atom move = 5.13939e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 67.49 Neigh | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 11.32 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004008 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190 3.8421739 3.8421739 5328.3978 5306.7494 5264.0335 5414.4106 3.8421739 0 2191 3.8421739 3.8421739 5328.3978 5306.7494 5264.0335 5414.4106 3.8421739 0 Loop time of 0.00433397 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 = 3.8421738786 3.8421738786 3.8421738786 Force two-norm initial, final = 49.0459 49.0459 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 5.1791e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029113 | 0.0029113 | 0.0029113 | 0.0 | 67.17 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 10.57 Comm | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.41 Other | | 0.0007079 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4343 Ave neighs/atom = 37.4397 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 : 2191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191 3.8480731 3.8480731 5347.8489 5350.8857 5276.8434 5415.8177 3.8480731 0 2192 3.8480731 3.8480731 5347.8489 5350.8857 5276.8434 5415.8177 3.8480731 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84807305356 3.84807305356 3.84807305356 Force two-norm initial, final = 49.2242 49.2242 Force max component initial, final = 28.7792 28.7792 Final line search alpha, max atom move = 2.58888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 67.55 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.36 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 6.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004067 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192 3.8402293 3.8402293 5349.3897 5375.0249 5270.1649 5402.9794 3.8402293 0 2193 3.8402293 3.8402293 5349.3897 5375.0249 5270.1649 5402.9794 3.8402293 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84022930139 3.84022930139 3.84022930139 Force two-norm initial, final = 49.2384 49.2384 Force max component initial, final = 28.711 28.711 Final line search alpha, max atom move = 2.59503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 68.88 Neigh | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 10.09 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004103 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193 3.8120782 3.8120782 5329.4287 5379.0308 5248.3332 5360.9219 3.8120782 0 2194 3.8120782 3.8120782 5329.4287 5379.0308 5248.3332 5360.9219 3.8120782 0 Loop time of 0.00276208 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8120782292 3.8120782292 3.8120782292 Force two-norm initial, final = 49.0548 49.0548 Force max component initial, final = 28.5837 28.5837 Final line search alpha, max atom move = 2.60658e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 67.13 Neigh | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 11.00 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 6.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004251 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194 3.7719625 3.7719625 5309.8786 5376.6434 5234.5127 5318.4797 3.7719625 0 2195 3.7719625 3.7719625 5309.8786 5376.6434 5234.5127 5318.4797 3.7719625 0 Loop time of 0.00264502 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77196247943 3.77196247943 3.77196247943 Force two-norm initial, final = 48.875 48.875 Force max component initial, final = 28.571 28.571 Final line search alpha, max atom move = 5.21548e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 68.10 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.71 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.000401 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195 3.7319222 3.7319222 5303.6886 5376.8411 5238.6751 5295.5497 3.7319222 0 2196 3.7319222 3.7319222 5303.6886 5376.8411 5238.6751 5295.5497 3.7319222 0 Loop time of 0.00279403 on 1 procs for 1 steps with 116 atoms 143.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73192219882 3.73192219882 3.73192219882 Force two-norm initial, final = 48.8179 48.8179 Force max component initial, final = 28.5721 28.5721 Final line search alpha, max atom move = 5.21529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001935 | 0.001935 | 0.001935 | 0.0 | 69.26 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 9.84 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.000422 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196 3.7055052 3.7055052 5327.2928 5389.0103 5271.3588 5321.5093 3.7055052 0 2197 3.7055052 3.7055052 5327.2928 5389.0103 5271.3588 5321.5093 3.7055052 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70550524452 3.70550524452 3.70550524452 Force two-norm initial, final = 49.0343 49.0343 Force max component initial, final = 28.6367 28.6367 Final line search alpha, max atom move = 2.60176e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 68.80 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.28 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004041 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197 3.6947232 3.6947232 5385.3952 5415.3638 5336.9743 5403.8473 3.6947232 0 2198 3.6947232 3.6947232 5385.3952 5415.3638 5336.9743 5403.8473 3.6947232 0 Loop time of 0.00411701 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 = 3.69472316633 3.69472316633 3.69472316633 Force two-norm initial, final = 49.568 49.568 Force max component initial, final = 28.7768 28.7768 Final line search alpha, max atom move = 2.5891e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00283 | 0.00283 | 0.00283 | 0.0 | 68.74 Neigh | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 8.64 Comm | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.48 Other | | 0.000695 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198 3.6892759 3.6892759 5439.843 5441.2498 5392.8366 5485.4426 3.6892759 0 2199 3.6892759 3.6892759 5439.843 5441.2498 5392.8366 5485.4426 3.6892759 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68927590066 3.68927590066 3.68927590066 Force two-norm initial, final = 50.0694 50.0694 Force max component initial, final = 29.1492 29.1492 Final line search alpha, max atom move = 2.55602e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 68.93 Neigh | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 9.98 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.000402 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199 3.6765861 3.6765861 5461.4969 5451.7328 5415.3695 5517.3882 3.6765861 0 2200 3.6765861 3.6765861 5461.4969 5451.7328 5415.3695 5517.3882 3.6765861 0 Loop time of 0.00375319 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 = 3.67658606136 3.67658606136 3.67658606136 Force two-norm initial, final = 50.2691 50.2691 Force max component initial, final = 29.3189 29.3189 Final line search alpha, max atom move = 2.54122e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026124 | 0.0026124 | 0.0026124 | 0.0 | 69.60 Neigh | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 8.04 Comm | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.43 Other | | 0.0006173 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200 3.6619351 3.6619351 5434.3459 5432.6241 5397.109 5473.3047 3.6619351 0 2201 3.6619351 3.6619351 5434.3459 5432.6241 5397.109 5473.3047 3.6619351 0 Loop time of 0.00449491 on 1 procs for 1 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 = 3.66193510538 3.66193510538 3.66193510538 Force two-norm initial, final = 50.0184 50.0184 Force max component initial, final = 29.0847 29.0847 Final line search alpha, max atom move = 2.56169e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030062 | 0.0030062 | 0.0030062 | 0.0 | 66.88 Neigh | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 9.50 Comm | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0007865 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 2202 3.6581193 3.6581193 5404.0276 5403.2608 5396.1175 5412.7043 3.6581193 0 Loop time of 0.00461292 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 = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.7385 49.7385 Force max component initial, final = 28.7626 28.7626 Final line search alpha, max atom move = 2.59037e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031111 | 0.0031111 | 0.0031111 | 0.0 | 67.44 Neigh | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 9.53 Comm | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.28 Other | | 0.0007858 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 2203 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 Loop time of 0.00352311 on 1 procs for 1 steps with 116 atoms 113.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7773 49.7773 Force max component initial, final = 28.7953 28.7953 Final line search alpha, max atom move = 2.58743e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 64.42 Neigh | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 13.09 Comm | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.35 Other | | 0.0005827 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203 3.6538017 3.6538017 5385.0049 5381.3393 5398.0959 5375.5795 3.6538017 0 2204 3.6538017 3.6538017 5385.0049 5381.3393 5398.0959 5375.5795 3.6538017 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65380172503 3.65380172503 3.65380172503 Force two-norm initial, final = 49.5635 49.5635 Force max component initial, final = 28.685 28.685 Final line search alpha, max atom move = 2.59738e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 68.28 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 10.96 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004056 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204 3.6655752 3.6655752 5380.3433 5372.5263 5398.7993 5369.7044 3.6655752 0 2205 3.6655752 3.6655752 5380.3433 5372.5263 5398.7993 5369.7044 3.6655752 0 Loop time of 0.00272584 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66557523888 3.66557523888 3.66557523888 Force two-norm initial, final = 49.5207 49.5207 Force max component initial, final = 28.6888 28.6888 Final line search alpha, max atom move = 2.59704e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 67.79 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.71 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004282 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205 3.6754267 3.6754267 5384.015 5370.3638 5402.0897 5379.5914 3.6754267 0 2206 3.6754267 3.6754267 5384.015 5370.3638 5402.0897 5379.5914 3.6754267 0 Loop time of 0.00267601 on 1 procs for 1 steps with 116 atoms 149.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6754266657 3.6754266657 3.6754266657 Force two-norm initial, final = 49.5545 49.5545 Force max component initial, final = 28.7062 28.7062 Final line search alpha, max atom move = 2.59546e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 67.99 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.76 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.35 Other | | 0.0004036 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206 3.6810136 3.6810136 5399.7114 5389.4087 5406.8161 5402.9095 3.6810136 0 2207 3.6810136 3.6810136 5399.7114 5389.4087 5406.8161 5402.9095 3.6810136 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68101357503 3.68101357503 3.68101357503 Force two-norm initial, final = 49.6988 49.6988 Force max component initial, final = 28.7314 28.7314 Final line search alpha, max atom move = 2.59319e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001828 | 0.001828 | 0.001828 | 0.0 | 66.64 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.43 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004594 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207 3.7011822 3.7011822 5367.2308 5322.5907 5410.8681 5368.2336 3.7011822 0 2208 3.7011822 3.7011822 5367.2308 5322.5907 5410.8681 5368.2336 3.7011822 0 Loop time of 0.00387907 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 = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.401 49.401 Force max component initial, final = 28.7529 28.7529 Final line search alpha, max atom move = 2.59125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028138 | 0.0028138 | 0.0028138 | 0.0 | 72.54 Neigh | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 8.94 Comm | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 4.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.28 Other | | 0.0005262 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208 3.7167384 3.7167384 5305.5914 5208.9576 5413.7123 5294.1044 3.7167384 0 2209 3.7167384 3.7167384 5305.5914 5208.9576 5413.7123 5294.1044 3.7167384 0 Loop time of 0.00351095 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71673841951 3.71673841951 3.71673841951 Force two-norm initial, final = 48.8387 48.8387 Force max component initial, final = 28.768 28.768 Final line search alpha, max atom move = 5.17977e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024045 | 0.0024045 | 0.0024045 | 0.0 | 68.48 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 8.49 Comm | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.44 Other | | 0.0005989 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209 3.7294357 3.7294357 5340.8097 5264.6744 5417.2336 5340.5211 3.7294357 0 2210 3.7294357 3.7294357 5340.8097 5264.6744 5417.2336 5340.5211 3.7294357 0 Loop time of 0.00541687 on 1 procs for 1 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72943566475 3.72943566475 3.72943566475 Force two-norm initial, final = 49.16 49.16 Force max component initial, final = 28.7867 28.7867 Final line search alpha, max atom move = 2.5882e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0038137 | 0.0038137 | 0.0038137 | 0.0 | 70.40 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 8.40 Comm | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 6.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.33 Other | | 0.0007758 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210 3.7362595 3.7362595 5383.3078 5332.6153 5419.3582 5397.9498 3.7362595 0 2211 3.7362595 3.7362595 5383.3078 5332.6153 5419.3582 5397.9498 3.7362595 0 Loop time of 0.00428796 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 = 3.73625947135 3.73625947135 3.73625947135 Force two-norm initial, final = 49.549 49.549 Force max component initial, final = 28.798 28.798 Final line search alpha, max atom move = 2.58719e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028214 | 0.0028214 | 0.0028214 | 0.0 | 65.80 Neigh | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 11.22 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.28 Other | | 0.0007262 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211 3.732711 3.732711 5360.5163 5296.4055 5418.2456 5366.8978 3.732711 0 2212 3.732711 3.732711 5360.5163 5296.4055 5418.2456 5366.8978 3.732711 0 Loop time of 0.00311708 on 1 procs for 1 steps with 116 atoms 128.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73271104404 3.73271104404 3.73271104404 Force two-norm initial, final = 49.3402 49.3402 Force max component initial, final = 28.7921 28.7921 Final line search alpha, max atom move = 2.58772e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 65.96 Neigh | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 11.86 Comm | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 6.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.38 Other | | 0.0004721 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212 3.7212254 3.7212254 5307.4855 5210.7908 5414.8458 5296.8198 3.7212254 0 2213 3.7212254 3.7212254 5307.4855 5210.7908 5414.8458 5296.8198 3.7212254 0 Loop time of 0.00281787 on 1 procs for 1 steps with 116 atoms 142.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72122541909 3.72122541909 3.72122541909 Force two-norm initial, final = 48.8561 48.8561 Force max component initial, final = 28.774 28.774 Final line search alpha, max atom move = 5.17869e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 68.80 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.11 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.30 Other | | 0.0004244 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213 3.7073433 3.7073433 5337.3553 5267.7005 5411.7462 5332.619 3.7073433 0 2214 3.7073433 3.7073433 5337.3553 5267.7005 5411.7462 5332.619 3.7073433 0 Loop time of 0.00406599 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 = 3.70734328258 3.70734328258 3.70734328258 Force two-norm initial, final = 49.1279 49.1279 Force max component initial, final = 28.7576 28.7576 Final line search alpha, max atom move = 2.59083e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026572 | 0.0026572 | 0.0026572 | 0.0 | 65.35 Neigh | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 11.16 Comm | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.30 Other | | 0.0007071 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214 3.686907 3.686907 5399.4775 5385.9769 5408.3843 5404.0714 3.686907 0 2215 3.686907 3.686907 5399.4775 5385.9769 5408.3843 5404.0714 3.686907 0 Loop time of 0.00272298 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68690701061 3.68690701061 3.68690701061 Force two-norm initial, final = 49.6967 49.6967 Force max component initial, final = 28.7397 28.7397 Final line search alpha, max atom move = 2.59244e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 67.54 Neigh | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 10.80 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 6.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.58 Other | | 0.0004094 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2215 3.677032 3.677032 5384.9846 5368.9464 5403.506 5382.5013 3.677032 0 2216 3.677032 3.677032 5384.9846 5368.9464 5403.506 5382.5013 3.677032 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67703201697 3.67703201697 3.67703201697 Force two-norm initial, final = 49.5634 49.5634 Force max component initial, final = 28.7138 28.7138 Final line search alpha, max atom move = 2.59478e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 67.44 Neigh | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 11.52 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004091 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216 3.6694275 3.6694275 5381.6311 5372.1029 5399.6946 5373.0958 3.6694275 0 2217 3.6694275 3.6694275 5381.6311 5372.1029 5399.6946 5373.0958 3.6694275 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66942753294 3.66942753294 3.66942753294 Force two-norm initial, final = 49.5325 49.5325 Force max component initial, final = 28.6935 28.6935 Final line search alpha, max atom move = 2.59661e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 68.84 Neigh | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 10.31 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.000407 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2217 3.6574322 3.6574322 5381.1282 5376.2728 5397.9353 5369.1764 3.6574322 0 2218 3.6574322 3.6574322 5381.1282 5376.2728 5397.9353 5369.1764 3.6574322 0 Loop time of 0.00288701 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65743222882 3.65743222882 3.65743222882 Force two-norm initial, final = 49.5279 49.5279 Force max component initial, final = 28.6842 28.6842 Final line search alpha, max atom move = 2.59745e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019727 | 0.0019727 | 0.0019727 | 0.0 | 68.33 Neigh | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 10.64 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.59 Other | | 0.0004303 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218 3.6489337 3.6489337 5398.6988 5396.6428 5398.9146 5400.5389 3.6489337 0 2219 3.6489337 3.6489337 5398.6988 5396.6428 5398.9146 5400.5389 3.6489337 0 Loop time of 0.00310397 on 1 procs for 1 steps with 116 atoms 128.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64893370073 3.64893370073 3.64893370073 Force two-norm initial, final = 49.6895 49.6895 Force max component initial, final = 28.698 28.698 Final line search alpha, max atom move = 2.5962e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002152 | 0.002152 | 0.002152 | 0.0 | 69.33 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 9.53 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.35 Other | | 0.0004745 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219 3.6506501 3.6506501 5428.7635 5427.0771 5399.738 5459.4753 3.6506501 0 2220 3.6506501 3.6506501 5428.7635 5427.0771 5399.738 5459.4753 3.6506501 0 Loop time of 0.00369191 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 = 3.65065005011 3.65065005011 3.65065005011 Force two-norm initial, final = 49.9667 49.9667 Force max component initial, final = 29.0112 29.0112 Final line search alpha, max atom move = 2.56818e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024338 | 0.0024338 | 0.0024338 | 0.0 | 65.92 Neigh | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 11.97 Comm | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.34 Other | | 0.0006001 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220 3.6598194 3.6598194 5443.2782 5442.7048 5396.9093 5490.2205 3.6598194 0 2221 3.6598194 3.6598194 5443.2782 5442.7048 5396.9093 5490.2205 3.6598194 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65981936521 3.65981936521 3.65981936521 Force two-norm initial, final = 50.101 50.101 Force max component initial, final = 29.1746 29.1746 Final line search alpha, max atom move = 2.55379e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 68.49 Neigh | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 10.72 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004048 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221 3.6693404 3.6693404 5448.8968 5445.4662 5408.2451 5492.9789 3.6693404 0 2222 3.6693404 3.6693404 5448.8968 5445.4662 5408.2451 5492.9789 3.6693404 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66934039626 3.66934039626 3.66934039626 Force two-norm initial, final = 50.1526 50.1526 Force max component initial, final = 29.1892 29.1892 Final line search alpha, max atom move = 2.55251e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 68.76 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.34 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.30 Other | | 0.0004082 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222 3.678654 3.678654 5422.5307 5428.8658 5394.0744 5444.6518 3.678654 0 2223 3.678654 3.678654 5422.5307 5428.8658 5394.0744 5444.6518 3.678654 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67865399146 3.67865399146 3.67865399146 Force two-norm initial, final = 49.9092 49.9092 Force max component initial, final = 28.9324 28.9324 Final line search alpha, max atom move = 2.57517e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 68.23 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 10.85 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.0004005 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2223 3.6937892 3.6937892 5381.5801 5406.2937 5352.4481 5385.9984 3.6937892 0 2224 3.6937892 3.6937892 5381.5801 5406.2937 5352.4481 5385.9984 3.6937892 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69378921794 3.69378921794 3.69378921794 Force two-norm initial, final = 49.5323 49.5323 Force max component initial, final = 28.7286 28.7286 Final line search alpha, max atom move = 2.59344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 68.56 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.48 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.0004096 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224 3.720236 3.720236 5339.8803 5386.6933 5293.9332 5339.0143 3.720236 0 2225 3.720236 3.720236 5339.8803 5386.6933 5293.9332 5339.0143 3.720236 0 Loop time of 0.00279593 on 1 procs for 1 steps with 116 atoms 143.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7202360145 3.7202360145 3.7202360145 Force two-norm initial, final = 49.1494 49.1494 Force max component initial, final = 28.6244 28.6244 Final line search alpha, max atom move = 2.60288e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 69.33 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 9.99 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.43 Other | | 0.0004079 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225 3.7577952 3.7577952 5320.8576 5379.5494 5251.0293 5331.9942 3.7577952 0 2226 3.7577952 3.7577952 5320.8576 5379.5494 5251.0293 5331.9942 3.7577952 0 Loop time of 0.00302815 on 1 procs for 1 steps with 116 atoms 132.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75779524433 3.75779524433 3.75779524433 Force two-norm initial, final = 48.9755 48.9755 Force max component initial, final = 28.5865 28.5865 Final line search alpha, max atom move = 2.60633e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 70.13 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 9.27 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.33 Other | | 0.0004492 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226 3.7979004 3.7979004 5320.003 5378.5732 5232.2566 5349.1791 3.7979004 0 2227 3.7979004 3.7979004 5320.003 5378.5732 5232.2566 5349.1791 3.7979004 0 Loop time of 0.00297904 on 1 procs for 1 steps with 116 atoms 134.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7979004179 3.7979004179 3.7979004179 Force two-norm initial, final = 48.9686 48.9686 Force max component initial, final = 28.5813 28.5813 Final line search alpha, max atom move = 2.60681e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 65.13 Neigh | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 11.74 Comm | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 6.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.27 Other | | 0.000483 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227 3.8291577 3.8291577 5326.1878 5376.168 5228.5605 5373.8348 3.8291577 0 2228 3.8291577 3.8291577 5326.1878 5376.168 5228.5605 5373.8348 3.8291577 0 Loop time of 0.00454187 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 = 3.82915772985 3.82915772985 3.82915772985 Force two-norm initial, final = 49.0262 49.0262 Force max component initial, final = 28.5685 28.5685 Final line search alpha, max atom move = 2.60797e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030687 | 0.0030687 | 0.0030687 | 0.0 | 67.56 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 10.17 Comm | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007493 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228 3.8419849 3.8419849 5330.6251 5365.5946 5231.7401 5394.5407 3.8419849 0 2229 3.8419849 3.8419849 5330.6251 5365.5946 5231.7401 5394.5407 3.8419849 0 Loop time of 0.00356412 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 = 3.84198491078 3.84198491078 3.84198491078 Force two-norm initial, final = 49.0672 49.0672 Force max component initial, final = 28.6661 28.6661 Final line search alpha, max atom move = 2.59909e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 65.39 Neigh | 0.000458 | 0.000458 | 0.000458 | 0.0 | 12.85 Comm | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.50 Other | | 0.0005627 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229 3.8421739 3.8421739 5328.3978 5339.7469 5231.036 5414.4106 3.8421739 0 2230 3.8421739 3.8421739 5328.3978 5339.7469 5231.036 5414.4106 3.8421739 0 Loop time of 0.00265098 on 1 procs for 1 steps with 116 atoms 150.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8421738786 3.8421738786 3.8421738786 Force two-norm initial, final = 49.0473 49.0473 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 5.1791e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 68.65 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.57 Comm | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0003974 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230 3.8429056 3.8429056 5316.1924 5296.4809 5222.8692 5429.2272 3.8429056 0 2231 3.8429056 3.8429056 5316.1924 5296.4809 5222.8692 5429.2272 3.8429056 0 Loop time of 0.002635 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84290557547 3.84290557547 3.84290557547 Force two-norm initial, final = 48.9364 48.9364 Force max component initial, final = 28.8504 28.8504 Final line search alpha, max atom move = 5.16497e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 67.94 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.78 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.0004029 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231 3.8457129 3.8457129 5335.579 5282.5582 5236.0404 5488.1384 3.8457129 0 2232 3.8457129 3.8457129 5335.579 5282.5582 5236.0404 5488.1384 3.8457129 0 Loop time of 0.00273585 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8457129108 3.8457129108 3.8457129108 Force two-norm initial, final = 49.1189 49.1189 Force max component initial, final = 29.1635 29.1635 Final line search alpha, max atom move = 5.10953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 66.26 Neigh | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 13.19 Comm | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004084 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232 3.8398544 3.8398544 5405.6787 5327.7701 5283.8955 5605.3705 3.8398544 0 2233 3.8398544 3.8398544 5405.6787 5327.7701 5283.8955 5605.3705 3.8398544 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83985442608 3.83985442608 3.83985442608 Force two-norm initial, final = 49.7713 49.7713 Force max component initial, final = 29.7865 29.7865 Final line search alpha, max atom move = 5.00266e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 68.78 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.60 Comm | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0003974 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233 3.8351581 3.8351581 5449.7877 5357.4927 5315.26 5676.6102 3.8351581 0 2234 3.8351581 3.8351581 5449.7877 5357.4927 5315.26 5676.6102 3.8351581 0 Loop time of 0.00263405 on 1 procs for 1 steps with 116 atoms 151.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83515806175 3.83515806175 3.83515806175 Force two-norm initial, final = 50.1823 50.1823 Force max component initial, final = 30.165 30.165 Final line search alpha, max atom move = 4.93988e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 66.90 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.74 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.30 Other | | 0.0004284 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234 3.8525568 3.8525568 5340.2503 5188.1386 5279.3775 5553.2348 3.8525568 0 2235 3.8525568 3.8525568 5340.2503 5188.1386 5279.3775 5553.2348 3.8525568 0 Loop time of 0.002918 on 1 procs for 1 steps with 116 atoms 137.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85255684565 3.85255684565 3.85255684565 Force two-norm initial, final = 49.1724 49.1724 Force max component initial, final = 29.5094 29.5094 Final line search alpha, max atom move = 5.04963e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020137 | 0.0020137 | 0.0020137 | 0.0 | 69.01 Neigh | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 9.89 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.51 Other | | 0.000437 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235 3.8579432 3.8579432 5312.8094 5145.6859 5271.5422 5521.2 3.8579432 0 2236 3.8579432 3.8579432 5312.8094 5145.6859 5271.5422 5521.2 3.8579432 0 Loop time of 0.00405312 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 = 3.85794316404 3.85794316404 3.85794316404 Force two-norm initial, final = 48.9201 48.9201 Force max component initial, final = 29.3392 29.3392 Final line search alpha, max atom move = 5.07893e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026891 | 0.0026891 | 0.0026891 | 0.0 | 66.35 Neigh | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 10.95 Comm | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.38 Other | | 0.0006771 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236 3.83925 3.83925 5427.8643 5320.2605 5309.4317 5653.9008 3.83925 0 2237 3.83925 3.83925 5427.8643 5320.2605 5309.4317 5653.9008 3.83925 0 Loop time of 0.00266504 on 1 procs for 1 steps with 116 atoms 150.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8392500364 3.8392500364 3.8392500364 Force two-norm initial, final = 49.9801 49.9801 Force max component initial, final = 30.0443 30.0443 Final line search alpha, max atom move = 4.95972e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 68.13 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.92 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0003922 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237 3.8351197 3.8351197 5430.6241 5348.5985 5300.2839 5642.9901 3.8351197 0 2238 3.8351197 3.8351197 5430.6241 5348.5985 5300.2839 5642.9901 3.8351197 0 Loop time of 0.00269198 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83511968804 3.83511968804 3.83511968804 Force two-norm initial, final = 50.0032 50.0032 Force max component initial, final = 29.9864 29.9864 Final line search alpha, max atom move = 4.96931e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 68.87 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.43 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.0003948 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238 3.8453302 3.8453302 5353.7319 5290.9654 5248.3445 5521.8856 3.8453302 0 2239 3.8453302 3.8453302 5353.7319 5290.9654 5248.3445 5521.8856 3.8453302 0 Loop time of 0.002666 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84533019427 3.84533019427 3.84533019427 Force two-norm initial, final = 49.2881 49.2881 Force max component initial, final = 29.3428 29.3428 Final line search alpha, max atom move = 5.0783e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 66.54 Neigh | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 12.27 Comm | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0004113 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2239 3.8440655 3.8440655 5317.0772 5286.0668 5223.4135 5441.7512 3.8440655 0 2240 3.8440655 3.8440655 5317.0772 5286.0668 5223.4135 5441.7512 3.8440655 0 Loop time of 0.00271702 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84406545825 3.84406545825 3.84406545825 Force two-norm initial, final = 48.9455 48.9455 Force max component initial, final = 28.917 28.917 Final line search alpha, max atom move = 5.15308e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 66.73 Neigh | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 10.70 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004432 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240 3.8418033 3.8418033 5325.0831 5326.6947 5229.0619 5419.4925 3.8418033 0 2241 3.8418033 3.8418033 5325.0831 5326.6947 5229.0619 5419.4925 3.8418033 0 Loop time of 0.00265718 on 1 procs for 1 steps with 116 atoms 150.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84180327119 3.84180327119 3.84180327119 Force two-norm initial, final = 49.0171 49.0171 Force max component initial, final = 28.7987 28.7987 Final line search alpha, max atom move = 5.17425e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 67.95 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.46 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.48 Other | | 0.0004113 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241 3.8427776 3.8427776 5330.8809 5358.9522 5232.1989 5401.4916 3.8427776 0 2242 3.8427776 3.8427776 5330.8809 5358.9522 5232.1989 5401.4916 3.8427776 0 Loop time of 0.00274205 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84277764847 3.84277764847 3.84277764847 Force two-norm initial, final = 49.0697 49.0697 Force max component initial, final = 28.7031 28.7031 Final line search alpha, max atom move = 2.59574e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 68.40 Neigh | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 10.49 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004182 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242 3.835653 3.835653 5328.6446 5374.2557 5229.6902 5381.9878 3.835653 0 2243 3.835653 3.835653 5328.6446 5374.2557 5229.6902 5381.9878 3.835653 0 Loop time of 0.00382495 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 = 3.83565299222 3.83565299222 3.83565299222 Force two-norm initial, final = 49.0489 49.0489 Force max component initial, final = 28.5994 28.5994 Final line search alpha, max atom move = 2.60515e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025122 | 0.0025122 | 0.0025122 | 0.0 | 65.68 Neigh | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 11.44 Comm | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.37 Other | | 0.0006425 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2243 3.8098623 3.8098623 5321.5057 5378.0828 5229.6046 5356.8299 3.8098623 0 2244 3.8098623 3.8098623 5321.5057 5378.0828 5229.6046 5356.8299 3.8098623 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80986233914 3.80986233914 3.80986233914 Force two-norm initial, final = 48.9827 48.9827 Force max component initial, final = 28.5787 28.5787 Final line search alpha, max atom move = 2.60704e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 67.77 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.11 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004404 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244 3.7714447 3.7714447 5319.5035 5379.1805 5242.7728 5336.5571 3.7714447 0 2245 3.7714447 3.7714447 5319.5035 5379.1805 5242.7728 5336.5571 3.7714447 0 Loop time of 0.00266218 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77144474693 3.77144474693 3.77144474693 Force two-norm initial, final = 48.9634 48.9634 Force max component initial, final = 28.5845 28.5845 Final line search alpha, max atom move = 5.21302e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 67.37 Neigh | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 11.89 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0003982 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245 3.7318123 3.7318123 5329.9721 5382.6314 5275.9061 5331.3789 3.7318123 0 2246 3.7318123 3.7318123 5329.9721 5382.6314 5275.9061 5331.3789 3.7318123 0 Loop time of 0.00279593 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73181231222 3.73181231222 3.73181231222 Force two-norm initial, final = 49.0586 49.0586 Force max component initial, final = 28.6028 28.6028 Final line search alpha, max atom move = 2.60484e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 68.60 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 9.94 Comm | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 6.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004094 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2246 3.7011822 3.7011822 5367.2308 5399.0463 5334.4125 5368.2336 3.7011822 0 2247 3.7011822 3.7011822 5367.2308 5399.0463 5334.4125 5368.2336 3.7011822 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70118224223 3.70118224223 3.70118224223 Force two-norm initial, final = 49.4004 49.4004 Force max component initial, final = 28.6901 28.6901 Final line search alpha, max atom move = 2.59692e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 68.69 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.40 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.23 Other | | 0.000412 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247 3.6826772 3.6826772 5409.4573 5421.4092 5382.515 5424.4478 3.6826772 0 2248 3.6826772 3.6826772 5409.4573 5421.4092 5382.515 5424.4478 3.6826772 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6826772495 3.6826772495 3.6826772495 Force two-norm initial, final = 49.7888 49.7888 Force max component initial, final = 28.825 28.825 Final line search alpha, max atom move = 2.58476e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 67.66 Neigh | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 11.10 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004103 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248 3.6724259 3.6724259 5443.477 5441.4787 5407.7835 5481.1688 3.6724259 0 2249 3.6724259 3.6724259 5443.477 5441.4787 5407.7835 5481.1688 3.6724259 0 Loop time of 0.00269699 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67242592307 3.67242592307 3.67242592307 Force two-norm initial, final = 50.1024 50.1024 Force max component initial, final = 29.1265 29.1265 Final line search alpha, max atom move = 2.55801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001837 | 0.001837 | 0.001837 | 0.0 | 68.11 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.38 Comm | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004065 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4352 Ave neighs/atom = 37.5172 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 : 2249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2249 3.6626551 3.6626551 5443.8591 5443.9955 5395.9374 5491.6445 3.6626551 0 2250 3.6626551 3.6626551 5443.8591 5443.9955 5395.9374 5491.6445 3.6626551 0 Loop time of 0.00273108 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66265507721 3.66265507721 3.66265507721 Force two-norm initial, final = 50.1065 50.1065 Force max component initial, final = 29.1821 29.1821 Final line search alpha, max atom move = 2.55313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 68.46 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.10 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004251 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2250 3.6534821 3.6534821 5436.0945 5434.5433 5399.2462 5474.494 3.6534821 0 2251 3.6534821 3.6534821 5436.0945 5434.5433 5399.2462 5474.494 3.6534821 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65348209822 3.65348209822 3.65348209822 Force two-norm initial, final = 50.0345 50.0345 Force max component initial, final = 29.091 29.091 Final line search alpha, max atom move = 2.56113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 68.73 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.26 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004077 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 2252 3.6481568 3.6481568 5408.2396 5406.3814 5399.4861 5418.8513 3.6481568 0 Loop time of 0.00278807 on 1 procs for 1 steps with 116 atoms 143.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64815682567 3.64815682567 3.64815682567 Force two-norm initial, final = 49.7773 49.7773 Force max component initial, final = 28.7953 28.7953 Final line search alpha, max atom move = 2.58743e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 67.86 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 10.43 Comm | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004342 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2252 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 2253 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.7895 49.7895 Force max component initial, final = 28.7956 28.7956 Final line search alpha, max atom move = 2.5874e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 68.05 Neigh | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 10.58 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004146 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253 3.6408968 3.6408968 5388.5545 5382.8392 5403.0357 5379.7885 3.6408968 0 2254 3.6408968 3.6408968 5388.5545 5382.8392 5403.0357 5379.7885 3.6408968 0 Loop time of 0.0026989 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6408968473 3.6408968473 3.6408968473 Force two-norm initial, final = 49.5962 49.5962 Force max component initial, final = 28.7113 28.7113 Final line search alpha, max atom move = 2.595e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 67.58 Neigh | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 11.23 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.48 Other | | 0.0004039 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2254 3.6538017 3.6538017 5385.0049 5372.7612 5406.6739 5375.5795 3.6538017 0 2255 3.6538017 3.6538017 5385.0049 5372.7612 5406.6739 5375.5795 3.6538017 0 Loop time of 0.002738 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65380172503 3.65380172503 3.65380172503 Force two-norm initial, final = 49.5636 49.5636 Force max component initial, final = 28.7306 28.7306 Final line search alpha, max atom move = 2.59326e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 67.96 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.48 Comm | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004361 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2255 3.6649945 3.6649945 5391.0492 5370.9263 5412.4725 5389.7488 3.6649945 0 2256 3.6649945 3.6649945 5391.0492 5370.9263 5412.4725 5389.7488 3.6649945 0 Loop time of 0.00273991 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66499447642 3.66499447642 3.66499447642 Force two-norm initial, final = 49.6193 49.6193 Force max component initial, final = 28.7614 28.7614 Final line search alpha, max atom move = 2.59048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 68.87 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.33 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.45 Other | | 0.0004094 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256 3.6732767 3.6732767 5409.7699 5392.0001 5419.2278 5418.0817 3.6732767 0 2257 3.6732767 3.6732767 5409.7699 5392.0001 5419.2278 5418.0817 3.6732767 0 Loop time of 0.00290895 on 1 procs for 1 steps with 116 atoms 137.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7915 49.7915 Force max component initial, final = 28.7973 28.7973 Final line search alpha, max atom move = 2.58725e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 69.35 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 10.21 Comm | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.26 Other | | 0.0004232 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2257 3.694836 3.694836 5372.99 5315.0232 5425.1142 5378.8327 3.694836 0 2258 3.694836 3.694836 5372.99 5315.0232 5425.1142 5378.8327 3.694836 0 Loop time of 0.00416708 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 = 3.69483596422 3.69483596422 3.69483596422 Force two-norm initial, final = 49.4546 49.4546 Force max component initial, final = 28.8286 28.8286 Final line search alpha, max atom move = 2.58444e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027924 | 0.0027924 | 0.0027924 | 0.0 | 67.01 Neigh | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 10.08 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.39 Other | | 0.0006912 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258 3.7086117 3.7086117 5315.4189 5206.6012 5429.6709 5309.9846 3.7086117 0 2259 3.7086117 3.7086117 5315.4189 5206.6012 5429.6709 5309.9846 3.7086117 0 Loop time of 0.00339699 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 = 3.70861171543 3.70861171543 3.70861171543 Force two-norm initial, final = 48.9302 48.9302 Force max component initial, final = 28.8528 28.8528 Final line search alpha, max atom move = 5.16455e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022397 | 0.0022397 | 0.0022397 | 0.0 | 65.93 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 12.30 Comm | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.28 Other | | 0.0005286 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2259 3.7197557 3.7197557 5356.0422 5270.2238 5433.7865 5364.1163 3.7197557 0 2260 3.7197557 3.7197557 5356.0422 5270.2238 5433.7865 5364.1163 3.7197557 0 Loop time of 0.00275016 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71975571549 3.71975571549 3.71975571549 Force two-norm initial, final = 49.3007 49.3007 Force max component initial, final = 28.8747 28.8747 Final line search alpha, max atom move = 2.58032e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 68.26 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 10.84 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004101 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2260 3.7260948 3.7260948 5397.4071 5335.9903 5435.8418 5420.3893 3.7260948 0 2261 3.7260948 3.7260948 5397.4071 5335.9903 5435.8418 5420.3893 3.7260948 0 Loop time of 0.00275707 on 1 procs for 1 steps with 116 atoms 145.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72609475772 3.72609475772 3.72609475772 Force two-norm initial, final = 49.6792 49.6792 Force max component initial, final = 28.8856 28.8856 Final line search alpha, max atom move = 2.57934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 66.56 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.49 Comm | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004537 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2261 3.7227585 3.7227585 5375.2072 5300.8862 5434.7864 5389.9491 3.7227585 0 2262 3.7227585 3.7227585 5375.2072 5300.8862 5434.7864 5389.9491 3.7227585 0 Loop time of 0.0044241 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 = 3.72275847831 3.72275847831 3.72275847831 Force two-norm initial, final = 49.4759 49.4759 Force max component initial, final = 28.88 28.88 Final line search alpha, max atom move = 2.57984e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030117 | 0.0030117 | 0.0030117 | 0.0 | 68.08 Neigh | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 9.15 Comm | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007622 | | | 17.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2262 3.712458 3.712458 5319.5161 5211.6842 5431.1299 5315.7343 3.712458 0 2263 3.712458 3.712458 5319.5161 5211.6842 5431.1299 5315.7343 3.712458 0 Loop time of 0.0041182 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 = 3.71245796032 3.71245796032 3.71245796032 Force two-norm initial, final = 48.9677 48.9677 Force max component initial, final = 28.8606 28.8606 Final line search alpha, max atom move = 5.16316e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 66.07 Neigh | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 11.78 Comm | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.49 Other | | 0.0006695 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2263 3.7005657 3.7005657 5343.2015 5259.5713 5426.6598 5343.3734 3.7005657 0 2264 3.7005657 3.7005657 5343.2015 5259.5713 5426.6598 5343.3734 3.7005657 0 Loop time of 0.0026741 on 1 procs for 1 steps with 116 atoms 149.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70056565682 3.70056565682 3.70056565682 Force two-norm initial, final = 49.1827 49.1827 Force max component initial, final = 28.8368 28.8368 Final line search alpha, max atom move = 5.16741e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 68.71 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.61 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0003951 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2264 3.680096 3.680096 5408.1239 5385.1328 5421.3871 5417.8518 3.680096 0 2265 3.680096 3.680096 5408.1239 5385.1328 5421.3871 5417.8518 3.680096 0 Loop time of 0.004215 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 = 3.68009598038 3.68009598038 3.68009598038 Force two-norm initial, final = 49.7764 49.7764 Force max component initial, final = 28.8088 28.8088 Final line search alpha, max atom move = 2.58622e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028098 | 0.0028098 | 0.0028098 | 0.0 | 66.66 Neigh | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 11.00 Comm | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.28 Other | | 0.0006971 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2265 3.6670789 3.6670789 5392.7191 5369.5895 5414.6325 5393.9355 3.6670789 0 2266 3.6670789 3.6670789 5392.7191 5369.5895 5414.6325 5393.9355 3.6670789 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66707888535 3.66707888535 3.66707888535 Force two-norm initial, final = 49.6347 49.6347 Force max component initial, final = 28.7729 28.7729 Final line search alpha, max atom move = 2.58944e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 68.54 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.43 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004065 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2266 3.6580912 3.6580912 5387.122 5372.4609 5408.4477 5380.4574 3.6580912 0 2267 3.6580912 3.6580912 5387.122 5372.4609 5408.4477 5380.4574 3.6580912 0 Loop time of 0.00271821 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65809116803 3.65809116803 3.65809116803 Force two-norm initial, final = 49.5831 49.5831 Force max component initial, final = 28.74 28.74 Final line search alpha, max atom move = 2.59241e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 68.08 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.81 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004137 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2267 3.6448628 3.6448628 5385.0443 5377.3556 5403.908 5373.8694 3.6448628 0 2268 3.6448628 3.6448628 5385.0443 5377.3556 5403.908 5373.8694 3.6448628 0 Loop time of 0.00271606 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6448627679 3.6448627679 3.6448627679 Force two-norm initial, final = 49.5639 49.5639 Force max component initial, final = 28.7159 28.7159 Final line search alpha, max atom move = 2.59458e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001847 | 0.001847 | 0.001847 | 0.0 | 68.00 Neigh | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 10.72 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004168 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268 3.6354759 3.6354759 5401.1085 5398.6859 5401.8499 5402.7895 3.6354759 0 2269 3.6354759 3.6354759 5401.1085 5398.6859 5401.8499 5402.7895 3.6354759 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63547593979 3.63547593979 3.63547593979 Force two-norm initial, final = 49.7116 49.7116 Force max component initial, final = 28.71 28.71 Final line search alpha, max atom move = 2.59512e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 67.53 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.65 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.000416 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2269 3.6378387 3.6378387 5427.8472 5428.2006 5400.2511 5455.09 3.6378387 0 2270 3.6378387 3.6378387 5427.8472 5428.2006 5400.2511 5455.09 3.6378387 0 Loop time of 0.00272012 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63783872999 3.63783872999 3.63783872999 Force two-norm initial, final = 49.9582 49.9582 Force max component initial, final = 28.9879 28.9879 Final line search alpha, max atom move = 2.57024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 68.20 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.30 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004108 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270 3.6495221 3.6495221 5437.7653 5440.9575 5395.4503 5476.8881 3.6495221 0 2271 3.6495221 3.6495221 5437.7653 5440.9575 5395.4503 5476.8881 3.6495221 0 Loop time of 0.00269818 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64952206889 3.64952206889 3.64952206889 Force two-norm initial, final = 50.05 50.05 Force max component initial, final = 29.1037 29.1037 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 68.32 Neigh | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 10.11 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004165 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2271 3.6595351 3.6595351 5425.1365 5434.9489 5386.0049 5454.4557 3.6595351 0 2272 3.6595351 3.6595351 5425.1365 5434.9489 5386.0049 5454.4557 3.6595351 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65953505618 3.65953505618 3.65953505618 Force two-norm initial, final = 49.9335 49.9335 Force max component initial, final = 28.9845 28.9845 Final line search alpha, max atom move = 2.57054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 67.96 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.30 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.55 Other | | 0.0004306 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2272 3.6681792 3.6681792 5412.9767 5423.6011 5390.7571 5424.5717 3.6681792 0 2273 3.6681792 3.6681792 5412.9767 5423.6011 5390.7571 5424.5717 3.6681792 0 Loop time of 0.00280499 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66817920985 3.66817920985 3.66817920985 Force two-norm initial, final = 49.8211 49.8211 Force max component initial, final = 28.8257 28.8257 Final line search alpha, max atom move = 2.5847e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 68.43 Neigh | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 10.99 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.32 Other | | 0.0004141 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2273 3.686907 3.686907 5399.4775 5410.3188 5384.0424 5404.0714 3.686907 0 2274 3.686907 3.686907 5399.4775 5410.3188 5384.0424 5404.0714 3.686907 0 Loop time of 0.00276089 on 1 procs for 1 steps with 116 atoms 144.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68690701061 3.68690701061 3.68690701061 Force two-norm initial, final = 49.6967 49.6967 Force max component initial, final = 28.75 28.75 Final line search alpha, max atom move = 2.59151e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 68.79 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.06 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004206 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2274 3.7167852 3.7167852 5382.9046 5397.8448 5357.4085 5393.4606 3.7167852 0 2275 3.7167852 3.7167852 5382.9046 5397.8448 5357.4085 5393.4606 3.7167852 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 144.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71678520508 3.71678520508 3.71678520508 Force two-norm initial, final = 49.5444 49.5444 Force max component initial, final = 28.6837 28.6837 Final line search alpha, max atom move = 2.5975e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 68.82 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.06 Comm | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.21 Other | | 0.0004134 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275 3.7540526 3.7540526 5365.9599 5389.6165 5316.305 5391.9583 3.7540526 0 2276 3.7540526 3.7540526 5365.9599 5389.6165 5316.305 5391.9583 3.7540526 0 Loop time of 0.00274301 on 1 procs for 1 steps with 116 atoms 145.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75405263003 3.75405263003 3.75405263003 Force two-norm initial, final = 49.3892 49.3892 Force max component initial, final = 28.6524 28.6524 Final line search alpha, max atom move = 2.60033e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 68.47 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.25 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.66 Other | | 0.0004122 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2276 3.7909041 3.7909041 5346.8839 5383.0405 5269.8155 5387.7957 3.7909041 0 2277 3.7909041 3.7909041 5346.8839 5383.0405 5269.8155 5387.7957 3.7909041 0 Loop time of 0.00276804 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79090411539 3.79090411539 3.79090411539 Force two-norm initial, final = 49.2151 49.2151 Force max component initial, final = 28.6303 28.6303 Final line search alpha, max atom move = 2.60234e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 66.96 Neigh | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 11.98 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.34 Other | | 0.0004199 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277 3.8182447 3.8182447 5336.0209 5376.8109 5239.512 5391.74 3.8182447 0 2278 3.8182447 3.8182447 5336.0209 5376.8109 5239.512 5391.74 3.8182447 0 Loop time of 0.00279808 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81824466007 3.81824466007 3.81824466007 Force two-norm initial, final = 49.1166 49.1166 Force max component initial, final = 28.6512 28.6512 Final line search alpha, max atom move = 2.60044e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019405 | 0.0019405 | 0.0019405 | 0.0 | 69.35 Neigh | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 10.09 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004199 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4357 ave 4357 max 4357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4357 Ave neighs/atom = 37.5603 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 : 2278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278 3.8299912 3.8299912 5331.7019 5368.7367 5222.6221 5403.747 3.8299912 0 2279 3.8299912 3.8299912 5331.7019 5368.7367 5222.6221 5403.747 3.8299912 0 Loop time of 0.00267601 on 1 procs for 1 steps with 116 atoms 149.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82999117637 3.82999117637 3.82999117637 Force two-norm initial, final = 49.0781 49.0781 Force max component initial, final = 28.715 28.715 Final line search alpha, max atom move = 5.18932e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 67.52 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.69 Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004029 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2279 3.8349041 3.8349041 5329.5557 5352.6422 5209.4243 5426.6005 3.8349041 0 2280 3.8349041 3.8349041 5329.5557 5352.6422 5209.4243 5426.6005 3.8349041 0 Loop time of 0.00263596 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83490410301 3.83490410301 3.83490410301 Force two-norm initial, final = 49.0601 49.0601 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 5.16747e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 68.43 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.70 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0003839 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2280 3.8440655 3.8440655 5317.0772 5318.0274 5191.4529 5441.7512 3.8440655 0 2281 3.8440655 3.8440655 5317.0772 5318.0274 5191.4529 5441.7512 3.8440655 0 Loop time of 0.0026381 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84406545825 3.84406545825 3.84406545825 Force two-norm initial, final = 48.9473 48.9473 Force max component initial, final = 28.917 28.917 Final line search alpha, max atom move = 5.15308e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 67.46 Neigh | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 11.27 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.23 Other | | 0.000401 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2281 3.85397 3.85397 5305.6498 5277.1691 5178.7834 5460.9968 3.85397 0 2282 3.85397 3.85397 5305.6498 5277.1691 5178.7834 5460.9968 3.85397 0 Loop time of 0.00266504 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85396995761 3.85396995761 3.85396995761 Force two-norm initial, final = 48.8449 48.8449 Force max component initial, final = 29.0193 29.0193 Final line search alpha, max atom move = 5.13492e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 67.36 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.84 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.11 Other | | 0.000421 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2282 3.8538638 3.8538638 5341.4131 5284.9849 5202.2219 5537.0325 3.8538638 0 2283 3.8538638 3.8538638 5341.4131 5284.9849 5202.2219 5537.0325 3.8538638 0 Loop time of 0.00263476 on 1 procs for 1 steps with 116 atoms 151.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85386381605 3.85386381605 3.85386381605 Force two-norm initial, final = 49.1798 49.1798 Force max component initial, final = 29.4233 29.4233 Final line search alpha, max atom move = 5.06441e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 67.32 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.55 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004158 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2283 3.8432331 3.8432331 5399.0348 5327.7603 5242.2584 5627.0858 3.8432331 0 2284 3.8432331 3.8432331 5399.0348 5327.7603 5242.2584 5627.0858 3.8432331 0 Loop time of 0.00270915 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84323308023 3.84323308023 3.84323308023 Force two-norm initial, final = 49.7162 49.7162 Force max component initial, final = 29.9018 29.9018 Final line search alpha, max atom move = 4.98336e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018735 | 0.0018735 | 0.0018735 | 0.0 | 69.15 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.33 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0003986 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2284 3.8479913 3.8479913 5343.3003 5229.9188 5228.0969 5571.8852 3.8479913 0 2285 3.8479913 3.8479913 5343.3003 5229.9188 5228.0969 5571.8852 3.8479913 0 Loop time of 0.00264001 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84799129628 3.84799129628 3.84799129628 Force two-norm initial, final = 49.2023 49.2023 Force max component initial, final = 29.6085 29.6085 Final line search alpha, max atom move = 5.03273e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 67.93 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.87 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.59 Other | | 0.0003948 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285 3.8514327 3.8514327 5306.9028 5176.5468 5213.2895 5530.872 3.8514327 0 2286 3.8514327 3.8514327 5306.9028 5176.5468 5213.2895 5530.872 3.8514327 0 Loop time of 0.00413418 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 = 3.8514327083 3.8514327083 3.8514327083 Force two-norm initial, final = 48.8666 48.8666 Force max component initial, final = 29.3906 29.3906 Final line search alpha, max atom move = 5.07005e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028822 | 0.0028822 | 0.0028822 | 0.0 | 69.72 Neigh | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 8.19 Comm | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.42 Other | | 0.0006707 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2286 3.8434193 3.8434193 5391.6355 5309.3124 5243.1944 5622.3996 3.8434193 0 2287 3.8434193 3.8434193 5391.6355 5309.3124 5243.1944 5622.3996 3.8434193 0 Loop time of 0.00263596 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84341928357 3.84341928357 3.84341928357 Force two-norm initial, final = 49.6482 49.6482 Force max component initial, final = 29.8769 29.8769 Final line search alpha, max atom move = 4.98751e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 68.52 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.70 Comm | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0003974 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287 3.8499443 3.8499443 5361.5652 5297.7122 5216.9267 5570.0567 3.8499443 0 2288 3.8499443 3.8499443 5361.5652 5297.7122 5216.9267 5570.0567 3.8499443 0 Loop time of 0.00260997 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84994434648 3.84994434648 3.84994434648 Force two-norm initial, final = 49.3675 49.3675 Force max component initial, final = 29.5988 29.5988 Final line search alpha, max atom move = 5.03438e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 68.47 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.61 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.73 Other | | 0.0003815 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2288 3.8555779 3.8555779 5313.2979 5274.9198 5183.0149 5481.959 3.8555779 0 2289 3.8555779 3.8555779 5313.2979 5274.9198 5183.0149 5481.959 3.8555779 0 Loop time of 0.00364494 on 1 procs for 1 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85557787833 3.85557787833 3.85557787833 Force two-norm initial, final = 48.917 48.917 Force max component initial, final = 29.1307 29.1307 Final line search alpha, max atom move = 5.11529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025377 | 0.0025377 | 0.0025377 | 0.0 | 69.62 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 8.15 Comm | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.44 Other | | 0.0005865 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2289 3.847773 3.847773 5308.4591 5300.1794 5183.4955 5441.7023 3.847773 0 2290 3.847773 3.847773 5308.4591 5300.1794 5183.4955 5441.7023 3.847773 0 Loop time of 0.00337195 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 = 3.84777303542 3.84777303542 3.84777303542 Force two-norm initial, final = 48.8686 48.8686 Force max component initial, final = 28.9167 28.9167 Final line search alpha, max atom move = 5.15313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 64.25 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 13.70 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.33 Other | | 0.0005403 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2290 3.837323 3.837323 5327.4012 5343.9965 5204.3786 5433.8284 3.837323 0 2291 3.837323 3.837323 5327.4012 5343.9965 5204.3786 5433.8284 3.837323 0 Loop time of 0.00268388 on 1 procs for 1 steps with 116 atoms 149.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83732303394 3.83732303394 3.83732303394 Force two-norm initial, final = 49.0409 49.0409 Force max component initial, final = 28.8749 28.8749 Final line search alpha, max atom move = 5.16059e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 67.87 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.58 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004201 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2291 3.8317336 3.8317336 5331.7103 5365.0705 5218.4924 5411.5678 3.8317336 0 2292 3.8317336 3.8317336 5331.7103 5365.0705 5218.4924 5411.5678 3.8317336 0 Loop time of 0.0026381 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83173358408 3.83173358408 3.83173358408 Force two-norm initial, final = 49.0787 49.0787 Force max component initial, final = 28.7566 28.7566 Final line search alpha, max atom move = 5.18182e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 67.61 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.58 Comm | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 6.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.60 Other | | 0.0003965 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292 3.8236777 3.8236777 5332.972 5373.8654 5232.4144 5392.636 3.8236777 0 2293 3.8236777 3.8236777 5332.972 5373.8654 5232.4144 5392.636 3.8236777 0 Loop time of 0.00269914 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82367774674 3.82367774674 3.82367774674 Force two-norm initial, final = 49.0889 49.0889 Force max component initial, final = 28.656 28.656 Final line search alpha, max atom move = 2.60001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 68.01 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 10.82 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004077 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293 3.8016098 3.8016098 5342.5957 5381.2013 5258.025 5388.5607 3.8016098 0 2294 3.8016098 3.8016098 5342.5957 5381.2013 5258.025 5388.5607 3.8016098 0 Loop time of 0.00279403 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80160977884 3.80160977884 3.80160977884 Force two-norm initial, final = 49.1762 49.1762 Force max component initial, final = 28.6343 28.6343 Final line search alpha, max atom move = 2.60197e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 68.38 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 10.78 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.38 Other | | 0.0004151 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2294 3.7667238 3.7667238 5358.6315 5386.9462 5299.5208 5389.4274 3.7667238 0 2295 3.7667238 3.7667238 5358.6315 5386.9462 5299.5208 5389.4274 3.7667238 0 Loop time of 0.00319886 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76672381723 3.76672381723 3.76672381723 Force two-norm initial, final = 49.3222 49.3222 Force max component initial, final = 28.639 28.639 Final line search alpha, max atom move = 2.60155e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 65.53 Neigh | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 13.01 Comm | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.21 Other | | 0.0004859 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2295 3.7288528 3.7288528 5377.9807 5394.9778 5345.3476 5393.6165 3.7288528 0 2296 3.7288528 3.7288528 5377.9807 5394.9778 5345.3476 5393.6165 3.7288528 0 Loop time of 0.00280094 on 1 procs for 1 steps with 116 atoms 142.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72885283971 3.72885283971 3.72885283971 Force two-norm initial, final = 49.4992 49.4992 Force max component initial, final = 28.6684 28.6684 Final line search alpha, max atom move = 2.59888e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001931 | 0.001931 | 0.001931 | 0.0 | 68.94 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.04 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.43 Other | | 0.0004203 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2296 3.6955778 3.6955778 5393.6465 5405.5986 5376.9829 5398.358 3.6955778 0 2297 3.6955778 3.6955778 5393.6465 5405.5986 5376.9829 5398.358 3.6955778 0 Loop time of 0.00313687 on 1 procs for 1 steps with 116 atoms 127.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69557775719 3.69557775719 3.69557775719 Force two-norm initial, final = 49.6431 49.6431 Force max component initial, final = 28.7249 28.7249 Final line search alpha, max atom move = 2.59377e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021939 | 0.0021939 | 0.0021939 | 0.0 | 69.94 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 9.11 Comm | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.28 Other | | 0.0004754 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2297 3.6732767 3.6732767 5409.7699 5419.7182 5391.5097 5418.0817 3.6732767 0 2298 3.6732767 3.6732767 5409.7699 5419.7182 5391.5097 5418.0817 3.6732767 0 Loop time of 0.00372195 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 = 3.67327673099 3.67327673099 3.67327673099 Force two-norm initial, final = 49.7915 49.7915 Force max component initial, final = 28.7999 28.7999 Final line search alpha, max atom move = 2.58701e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024414 | 0.0024414 | 0.0024414 | 0.0 | 65.59 Neigh | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 11.79 Comm | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.44 Other | | 0.0006142 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2298 3.6615004 3.6615004 5415.1936 5429.1455 5379.7372 5436.6982 3.6615004 0 2299 3.6615004 3.6615004 5415.1936 5429.1455 5379.7372 5436.6982 3.6615004 0 Loop time of 0.00269198 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66150035864 3.66150035864 3.66150035864 Force two-norm initial, final = 49.8418 49.8418 Force max component initial, final = 28.8901 28.8901 Final line search alpha, max atom move = 2.57894e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 68.11 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.33 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004144 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2299 3.6534821 3.6534821 5436.0945 5440.9304 5392.8591 5474.494 3.6534821 0 2300 3.6534821 3.6534821 5436.0945 5440.9304 5392.8591 5474.494 3.6534821 0 Loop time of 0.0026989 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65348209822 3.65348209822 3.65348209822 Force two-norm initial, final = 50.0346 50.0346 Force max component initial, final = 29.091 29.091 Final line search alpha, max atom move = 2.56113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 68.19 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.45 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 6.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0004013 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2300 3.6412985 3.6412985 5433.6679 5434.7372 5399.1138 5467.1527 3.6412985 0 2301 3.6412985 3.6412985 5433.6679 5434.7372 5399.1138 5467.1527 3.6412985 0 Loop time of 0.00452399 on 1 procs for 1 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 = 3.64129850834 3.64129850834 3.64129850834 Force two-norm initial, final = 50.012 50.012 Force max component initial, final = 29.052 29.052 Final line search alpha, max atom move = 2.56457e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030663 | 0.0030663 | 0.0030663 | 0.0 | 67.78 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.79 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.0007527 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2301 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 2302 3.6346354 3.6346354 5409.5687 5408.4361 5401.359 5418.911 3.6346354 0 Loop time of 0.00459099 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 = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.7895 49.7895 Force max component initial, final = 28.7956 28.7956 Final line search alpha, max atom move = 2.5874e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 66.00 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 9.78 Comm | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 6.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.39 Other | | 0.0008135 | | | 17.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2302 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 2303 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 Loop time of 0.00459719 on 1 procs for 1 steps with 116 atoms 174.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.7947 49.7947 Force max component initial, final = 28.7834 28.7834 Final line search alpha, max atom move = 2.5885e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030615 | 0.0030615 | 0.0030615 | 0.0 | 66.60 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 10.46 Comm | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.32 Other | | 0.0007868 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2303 3.6269719 3.6269719 5395.7566 5384.8229 5411.7886 5390.6583 3.6269719 0 2304 3.6269719 3.6269719 5395.7566 5384.8229 5411.7886 5390.6583 3.6269719 0 Loop time of 0.00457311 on 1 procs for 1 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 = 3.62697189333 3.62697189333 3.62697189333 Force two-norm initial, final = 49.6625 49.6625 Force max component initial, final = 28.7578 28.7578 Final line search alpha, max atom move = 2.59081e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030577 | 0.0030577 | 0.0030577 | 0.0 | 66.86 Neigh | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 11.01 Comm | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.24 Other | | 0.0007572 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2304 3.6434355 3.6434355 5395.8424 5373.9447 5419.4231 5394.1592 3.6434355 0 2305 3.6434355 3.6434355 5395.8424 5373.9447 5419.4231 5394.1592 3.6434355 0 Loop time of 0.00452304 on 1 procs for 1 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 = 3.64343551996 3.64343551996 3.64343551996 Force two-norm initial, final = 49.6635 49.6635 Force max component initial, final = 28.7983 28.7983 Final line search alpha, max atom move = 2.58716e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003056 | 0.003056 | 0.003056 | 0.0 | 67.57 Neigh | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 9.80 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.0007577 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2305 3.6581193 3.6581193 5404.0276 5372.1013 5427.2771 5412.7043 3.6581193 0 2306 3.6581193 3.6581193 5404.0276 5372.1013 5427.2771 5412.7043 3.6581193 0 Loop time of 0.00451493 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 = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.739 49.739 Force max component initial, final = 28.8401 28.8401 Final line search alpha, max atom move = 2.58341e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030224 | 0.0030224 | 0.0030224 | 0.0 | 66.94 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 9.85 Comm | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.40 Other | | 0.0007699 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2306 3.6705522 3.6705522 5425.0177 5393.9682 5435.6865 5445.3984 3.6705522 0 2307 3.6705522 3.6705522 5425.0177 5393.9682 5435.6865 5445.3984 3.6705522 0 Loop time of 0.00452304 on 1 procs for 1 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 = 3.67055219249 3.67055219249 3.67055219249 Force two-norm initial, final = 49.9321 49.9321 Force max component initial, final = 28.9364 28.9364 Final line search alpha, max atom move = 2.57481e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030308 | 0.0030308 | 0.0030308 | 0.0 | 67.01 Neigh | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 10.07 Comm | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.37 Other | | 0.0007579 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307 3.6947232 3.6947232 5385.3952 5309.1081 5443.2301 5403.8473 3.6947232 0 2308 3.6947232 3.6947232 5385.3952 5309.1081 5443.2301 5403.8473 3.6947232 0 Loop time of 0.00453496 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 = 3.69472316633 3.69472316633 3.69472316633 Force two-norm initial, final = 49.5697 49.5697 Force max component initial, final = 28.9249 28.9249 Final line search alpha, max atom move = 2.57584e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030499 | 0.0030499 | 0.0030499 | 0.0 | 67.25 Neigh | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 10.26 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.0007524 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2308 3.7082024 3.7082024 5330.9332 5205.2891 5448.563 5338.9473 3.7082024 0 2309 3.7082024 3.7082024 5330.9332 5205.2891 5448.563 5338.9473 3.7082024 0 Loop time of 0.00377989 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 = 3.70820240187 3.70820240187 3.70820240187 Force two-norm initial, final = 49.0743 49.0743 Force max component initial, final = 28.9532 28.9532 Final line search alpha, max atom move = 5.14664e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024791 | 0.0024791 | 0.0024791 | 0.0 | 65.59 Neigh | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 12.22 Comm | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.42 Other | | 0.0006077 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2309 3.7186731 3.7186731 5374.7289 5274.4402 5452.3402 5397.4065 3.7186731 0 2310 3.7186731 3.7186731 5374.7289 5274.4402 5452.3402 5397.4065 3.7186731 0 Loop time of 0.00316095 on 1 procs for 1 steps with 116 atoms 126.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71867308738 3.71867308738 3.71867308738 Force two-norm initial, final = 49.4736 49.4736 Force max component initial, final = 28.9733 28.9733 Final line search alpha, max atom move = 2.57154e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 69.69 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 8.92 Comm | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.32 Other | | 0.0004852 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310 3.7248143 3.7248143 5414.8239 5338.3491 5454.0015 5452.1212 3.7248143 0 2311 3.7248143 3.7248143 5414.8239 5338.3491 5454.0015 5452.1212 3.7248143 0 Loop time of 0.00402904 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 = 3.72481431393 3.72481431393 3.72481431393 Force two-norm initial, final = 49.8404 49.8404 Force max component initial, final = 28.9821 28.9821 Final line search alpha, max atom move = 2.57075e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026383 | 0.0026383 | 0.0026383 | 0.0 | 65.48 Neigh | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 11.37 Comm | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.37 Other | | 0.0006847 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2311 3.7215558 3.7215558 5393.3125 5304.2492 5453.1607 5422.5276 3.7215558 0 2312 3.7215558 3.7215558 5393.3125 5304.2492 5453.1607 5422.5276 3.7215558 0 Loop time of 0.00383186 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 = 3.72155584922 3.72155584922 3.72155584922 Force two-norm initial, final = 49.6434 49.6434 Force max component initial, final = 28.9776 28.9776 Final line search alpha, max atom move = 2.57115e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026867 | 0.0026867 | 0.0026867 | 0.0 | 70.12 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 7.70 Comm | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.45 Other | | 0.0006304 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2312 3.7117762 3.7117762 5336.4871 5212.8436 5449.995 5346.6227 3.7117762 0 2313 3.7117762 3.7117762 5336.4871 5212.8436 5449.995 5346.6227 3.7117762 0 Loop time of 0.00439596 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 = 3.71177622866 3.71177622866 3.71177622866 Force two-norm initial, final = 49.125 49.125 Force max component initial, final = 28.9608 28.9608 Final line search alpha, max atom move = 5.14529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029178 | 0.0029178 | 0.0029178 | 0.0 | 66.37 Neigh | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 10.49 Comm | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.22 Other | | 0.000751 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2313 3.7005313 3.7005313 5356.0176 5253.8865 5445.1963 5368.9701 3.7005313 0 2314 3.7005313 3.7005313 5356.0176 5253.8865 5445.1963 5368.9701 3.7005313 0 Loop time of 0.00451899 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 = 3.70053134086 3.70053134086 3.70053134086 Force two-norm initial, final = 49.3019 49.3019 Force max component initial, final = 28.9353 28.9353 Final line search alpha, max atom move = 2.57491e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030367 | 0.0030367 | 0.0030367 | 0.0 | 67.20 Neigh | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 10.16 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.30 Other | | 0.0007687 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2314 3.678654 3.678654 5422.5307 5384.5895 5438.3507 5444.6518 3.678654 0 2315 3.678654 3.678654 5422.5307 5384.5895 5438.3507 5444.6518 3.678654 0 Loop time of 0.00275803 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67865399145 3.67865399145 3.67865399145 Force two-norm initial, final = 49.9094 49.9094 Force max component initial, final = 28.9324 28.9324 Final line search alpha, max atom move = 2.57517e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 66.93 Neigh | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 11.42 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-06 | 4.2915e-06 | 4.2915e-06 | 0.0 | 0.16 Other | | 0.0004311 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315 3.6612879 3.6612879 5406.3434 5370.7529 5430.0491 5418.2283 3.6612879 0 2316 3.6612879 3.6612879 5406.3434 5370.7529 5430.0491 5418.2283 3.6612879 0 Loop time of 0.00276089 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6612878888 3.6612878888 3.6612878888 Force two-norm initial, final = 49.7604 49.7604 Force max component initial, final = 28.8548 28.8548 Final line search alpha, max atom move = 2.58209e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 68.63 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.68 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004125 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2316 3.6489337 3.6489337 5398.6988 5373.6381 5421.9193 5400.5389 3.6489337 0 2317 3.6489337 3.6489337 5398.6988 5373.6381 5421.9193 5400.5389 3.6489337 0 Loop time of 0.00326204 on 1 procs for 1 steps with 116 atoms 122.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64893370073 3.64893370073 3.64893370073 Force two-norm initial, final = 49.6898 49.6898 Force max component initial, final = 28.8116 28.8116 Final line search alpha, max atom move = 2.58596e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022378 | 0.0022378 | 0.0022378 | 0.0 | 68.60 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 8.95 Comm | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.42 Other | | 0.0005414 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2317 3.632038 3.632038 5394.088 5379.2535 5414.413 5388.5977 3.632038 0 2318 3.632038 3.632038 5394.088 5379.2535 5414.413 5388.5977 3.632038 0 Loop time of 0.0033958 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 = 3.63203804006 3.63203804006 3.63203804006 Force two-norm initial, final = 49.6472 49.6472 Force max component initial, final = 28.7717 28.7717 Final line search alpha, max atom move = 2.58955e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 64.96 Neigh | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 14.04 Comm | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.41 Other | | 0.0005164 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2318 3.6201682 3.6201682 5403.8884 5400.3777 5406.5473 5404.7402 3.6201682 0 2319 3.6201682 3.6201682 5403.8884 5400.3777 5406.5473 5404.7402 3.6201682 0 Loop time of 0.00273705 on 1 procs for 1 steps with 116 atoms 146.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62016824452 3.62016824452 3.62016824452 Force two-norm initial, final = 49.7372 49.7372 Force max component initial, final = 28.7299 28.7299 Final line search alpha, max atom move = 2.59332e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 67.64 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.42 Comm | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004187 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2319 3.6231213 3.6231213 5423.2617 5427.7743 5398.8647 5443.1461 3.6231213 0 2320 3.6231213 3.6231213 5423.2617 5427.7743 5398.8647 5443.1461 3.6231213 0 Loop time of 0.00272417 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62312133331 3.62312133331 3.62312133331 Force two-norm initial, final = 49.9158 49.9158 Force max component initial, final = 28.9244 28.9244 Final line search alpha, max atom move = 2.57588e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 67.96 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.35 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004246 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2320 3.6378387 3.6378387 5427.8472 5437.485 5390.9668 5455.09 3.6378387 0 2321 3.6378387 3.6378387 5427.8472 5437.485 5390.9668 5455.09 3.6378387 0 Loop time of 0.00280213 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63783872999 3.63783872999 3.63783872999 Force two-norm initial, final = 49.9584 49.9584 Force max component initial, final = 28.9879 28.9879 Final line search alpha, max atom move = 2.57024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001883 | 0.001883 | 0.001883 | 0.0 | 67.20 Neigh | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 12.35 Comm | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 5.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.26 Other | | 0.0004244 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2321 3.6536189 3.6536189 5411.2299 5428.594 5379.4281 5425.6676 3.6536189 0 2322 3.6536189 3.6536189 5411.2299 5428.594 5379.4281 5425.6676 3.6536189 0 Loop time of 0.00274801 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65361885518 3.65361885518 3.65361885518 Force two-norm initial, final = 49.8052 49.8052 Force max component initial, final = 28.8471 28.8471 Final line search alpha, max atom move = 2.58279e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001868 | 0.001868 | 0.001868 | 0.0 | 67.98 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.26 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-06 | 4.2915e-06 | 4.2915e-06 | 0.0 | 0.16 Other | | 0.0004385 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322 3.6670789 3.6670789 5392.7191 5415.0642 5369.1578 5393.9355 3.6670789 0 2323 3.6670789 3.6670789 5392.7191 5415.0642 5369.1578 5393.9355 3.6670789 0 Loop time of 0.00274897 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66707888535 3.66707888535 3.66707888535 Force two-norm initial, final = 49.6347 49.6347 Force max component initial, final = 28.7752 28.7752 Final line search alpha, max atom move = 2.58924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 68.48 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.62 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004053 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2323 3.6847746 3.6847746 5392.178 5407.5102 5374.9884 5394.0354 3.6847746 0 2324 3.6847746 3.6847746 5392.178 5407.5102 5374.9884 5394.0354 3.6847746 0 Loop time of 0.00282001 on 1 procs for 1 steps with 116 atoms 141.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68477460275 3.68477460275 3.68477460275 Force two-norm initial, final = 49.6296 49.6296 Force max component initial, final = 28.735 28.735 Final line search alpha, max atom move = 2.59286e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001955 | 0.001955 | 0.001955 | 0.0 | 69.33 Neigh | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 10.40 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.28 Other | | 0.0004115 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2324 3.7135934 3.7135934 5401.4803 5403.5469 5382.6984 5418.1957 3.7135934 0 2325 3.7135934 3.7135934 5401.4803 5403.5469 5382.6984 5418.1957 3.7135934 0 Loop time of 0.00276399 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.713593431 3.713593431 3.713593431 Force two-norm initial, final = 49.7152 49.7152 Force max component initial, final = 28.7918 28.7918 Final line search alpha, max atom move = 2.58774e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 67.88 Neigh | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 11.33 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.22 Other | | 0.0004106 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2325 3.7473753 3.7473753 5402.4428 5397.857 5370.7136 5438.7578 3.7473753 0 2326 3.7473753 3.7473753 5402.4428 5397.857 5370.7136 5438.7578 3.7473753 0 Loop time of 0.00272894 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74737531862 3.74737531862 3.74737531862 Force two-norm initial, final = 49.7246 49.7246 Force max component initial, final = 28.9011 28.9011 Final line search alpha, max atom move = 2.57796e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001832 | 0.001832 | 0.001832 | 0.0 | 67.13 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.81 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.52 Other | | 0.0004349 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2326 3.7779987 3.7779987 5393.3687 5389.9349 5342.6439 5447.5272 3.7779987 0 2327 3.7779987 3.7779987 5393.3687 5389.9349 5342.6439 5447.5272 3.7779987 0 Loop time of 0.00406504 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 = 3.77799869271 3.77799869271 3.77799869271 Force two-norm initial, final = 49.642 49.642 Force max component initial, final = 28.9477 28.9477 Final line search alpha, max atom move = 2.57381e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028515 | 0.0028515 | 0.0028515 | 0.0 | 70.15 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 7.01 Comm | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.49 Other | | 0.0006886 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2327 3.7997968 3.7997968 5376.2178 5380.6475 5302.9043 5445.1017 3.7997968 0 2328 3.7997968 3.7997968 5376.2178 5380.6475 5302.9043 5445.1017 3.7997968 0 Loop time of 0.00317597 on 1 procs for 1 steps with 116 atoms 125.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.79979682938 3.79979682938 3.79979682938 Force two-norm initial, final = 49.4854 49.4854 Force max component initial, final = 28.9348 28.9348 Final line search alpha, max atom move = 2.57495e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 65.09 Neigh | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 13.70 Comm | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.32 Other | | 0.000473 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328 3.8115282 3.8115282 5360.6371 5372.0975 5263.0216 5446.7921 3.8115282 0 2329 3.8115282 3.8115282 5360.6371 5372.0975 5263.0216 5446.7921 3.8115282 0 Loop time of 0.00407505 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 = 3.81152817152 3.81152817152 3.81152817152 Force two-norm initial, final = 49.344 49.344 Force max component initial, final = 28.9438 28.9438 Final line search alpha, max atom move = 2.57416e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028777 | 0.0028777 | 0.0028777 | 0.0 | 70.62 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 7.07 Comm | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.29 Other | | 0.0006793 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2329 3.8229082 3.8229082 5357.3037 5364.3257 5235.3434 5472.2419 3.8229082 0 2330 3.8229082 3.8229082 5357.3037 5364.3257 5235.3434 5472.2419 3.8229082 0 Loop time of 0.00289798 on 1 procs for 1 steps with 116 atoms 138.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82290821923 3.82290821923 3.82290821923 Force two-norm initial, final = 49.3165 49.3165 Force max component initial, final = 29.079 29.079 Final line search alpha, max atom move = 5.12437e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 64.58 Neigh | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 13.74 Comm | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 6.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.31 Other | | 0.0004203 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2330 3.8398477 3.8398477 5344.5656 5338.5627 5206.5349 5488.5993 3.8398477 0 2331 3.8398477 3.8398477 5344.5656 5338.5627 5206.5349 5488.5993 3.8398477 0 Loop time of 0.00435305 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 = 3.83984771927 3.83984771927 3.83984771927 Force two-norm initial, final = 49.2027 49.2027 Force max component initial, final = 29.1659 29.1659 Final line search alpha, max atom move = 5.1091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002964 | 0.002964 | 0.002964 | 0.0 | 68.09 Neigh | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 9.97 Comm | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.37 Other | | 0.0007071 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2331 3.8555779 3.8555779 5313.2979 5285.3285 5172.6062 5481.959 3.8555779 0 2332 3.8555779 3.8555779 5313.2979 5285.3285 5172.6062 5481.959 3.8555779 0 Loop time of 0.00275493 on 1 procs for 1 steps with 116 atoms 145.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85557787833 3.85557787833 3.85557787833 Force two-norm initial, final = 48.9176 48.9176 Force max component initial, final = 29.1307 29.1307 Final line search alpha, max atom move = 5.11529e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 66.01 Neigh | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 13.00 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004156 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2332 3.86027 3.86027 5306.8281 5252.3865 5163.1107 5504.9871 3.86027 0 2333 3.86027 3.86027 5306.8281 5252.3865 5163.1107 5504.9871 3.86027 0 Loop time of 0.00264812 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8602700433 3.8602700433 3.8602700433 Force two-norm initial, final = 48.8621 48.8621 Force max component initial, final = 29.253 29.253 Final line search alpha, max atom move = 5.09389e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 67.73 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.77 Comm | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.32 Other | | 0.0004196 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2333 3.8479913 3.8479913 5343.3003 5272.1035 5185.9123 5571.8852 3.8479913 0 2334 3.8479913 3.8479913 5343.3003 5272.1035 5185.9123 5571.8852 3.8479913 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84799129628 3.84799129628 3.84799129628 Force two-norm initial, final = 49.2034 49.2034 Force max component initial, final = 29.6085 29.6085 Final line search alpha, max atom move = 5.03273e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 67.63 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.55 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0004442 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2334 3.8415602 3.8415602 5355.5345 5267.7944 5196.5109 5602.2981 3.8415602 0 2335 3.8415602 3.8415602 5355.5345 5267.7944 5196.5109 5602.2981 3.8415602 0 Loop time of 0.00267911 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84156023029 3.84156023029 3.84156023029 Force two-norm initial, final = 49.3194 49.3194 Force max component initial, final = 29.7701 29.7701 Final line search alpha, max atom move = 5.00541e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 68.46 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.75 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.52 Other | | 0.0003858 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2335 3.8406423 3.8406423 5342.603 5246.5145 5191.251 5590.0434 3.8406423 0 2336 3.8406423 3.8406423 5342.603 5246.5145 5191.251 5590.0434 3.8406423 0 Loop time of 0.00265598 on 1 procs for 1 steps with 116 atoms 150.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84064226775 3.84064226775 3.84064226775 Force two-norm initial, final = 49.2003 49.2003 Force max component initial, final = 29.705 29.705 Final line search alpha, max atom move = 5.01638e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 68.23 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.66 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.47 Other | | 0.0004005 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2336 3.8447467 3.8447467 5356.244 5281.8111 5193.8001 5593.1208 3.8447467 0 2337 3.8447467 3.8447467 5356.244 5281.8111 5193.8001 5593.1208 3.8447467 0 Loop time of 0.0026269 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84474666216 3.84474666216 3.84474666216 Force two-norm initial, final = 49.3242 49.3242 Force max component initial, final = 29.7214 29.7214 Final line search alpha, max atom move = 5.01362e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 67.05 Neigh | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 11.88 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.15 Other | | 0.0003972 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4335 Ave neighs/atom = 37.3707 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 : 2337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2337 3.8579432 3.8579432 5312.8094 5250.2437 5166.9844 5521.2 3.8579432 0 2338 3.8579432 3.8579432 5312.8094 5250.2437 5166.9844 5521.2 3.8579432 0 Loop time of 0.00269508 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85794316404 3.85794316404 3.85794316404 Force two-norm initial, final = 48.9189 48.9189 Force max component initial, final = 29.3392 29.3392 Final line search alpha, max atom move = 5.07893e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 66.99 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.65 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004363 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2338 3.8587906 3.8587906 5307.1728 5270.4393 5165.8794 5485.1996 3.8587906 0 2339 3.8587906 3.8587906 5307.1728 5270.4393 5165.8794 5485.1996 3.8587906 0 Loop time of 0.00265193 on 1 procs for 1 steps with 116 atoms 150.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85879057527 3.85879057527 3.85879057527 Force two-norm initial, final = 48.8624 48.8624 Force max component initial, final = 29.1479 29.1479 Final line search alpha, max atom move = 5.11226e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 67.47 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.53 Comm | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004232 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2339 3.8457129 3.8457129 5335.579 5323.26 5195.3385 5488.1384 3.8457129 0 2340 3.8457129 3.8457129 5335.579 5323.26 5195.3385 5488.1384 3.8457129 0 Loop time of 0.00262403 on 1 procs for 1 steps with 116 atoms 152.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8457129108 3.8457129108 3.8457129108 Force two-norm initial, final = 49.1209 49.1209 Force max component initial, final = 29.1635 29.1635 Final line search alpha, max atom move = 5.10953e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 68.04 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.52 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.42 Other | | 0.0004008 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2340 3.8281287 3.8281287 5355.1151 5358.7465 5226.3813 5480.2174 3.8281287 0 2341 3.8281287 3.8281287 5355.1151 5358.7465 5226.3813 5480.2174 3.8281287 0 Loop time of 0.00442195 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 = 3.8281287314 3.8281287314 3.8281287314 Force two-norm initial, final = 49.2976 49.2976 Force max component initial, final = 29.1214 29.1214 Final line search alpha, max atom move = 5.11691e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029197 | 0.0029197 | 0.0029197 | 0.0 | 66.03 Neigh | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 10.92 Comm | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.39 Other | | 0.0007563 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2341 3.8148135 3.8148135 5359.0608 5370.0992 5253.0587 5454.0244 3.8148135 0 2342 3.8148135 3.8148135 5359.0608 5370.0992 5253.0587 5454.0244 3.8148135 0 Loop time of 0.004565 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 = 3.8148135092 3.8148135092 3.8148135092 Force two-norm initial, final = 49.3305 49.3305 Force max component initial, final = 28.9822 28.9822 Final line search alpha, max atom move = 2.57074e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030861 | 0.0030861 | 0.0030861 | 0.0 | 67.60 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 9.86 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.50 Other | | 0.0007508 | | | 16.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2342 3.80443 3.80443 5369.093 5377.2825 5287.9543 5442.0423 3.80443 0 2343 3.80443 3.80443 5369.093 5377.2825 5287.9543 5442.0423 3.80443 0 Loop time of 0.003685 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 = 3.80442999869 3.80442999869 3.80442999869 Force two-norm initial, final = 49.4204 49.4204 Force max component initial, final = 28.9185 28.9185 Final line search alpha, max atom move = 2.5764e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 66.59 Neigh | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 11.96 Comm | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.32 Other | | 0.000567 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2343 3.7866282 3.7866282 5389.1027 5387.452 5330.8926 5448.9636 3.7866282 0 2344 3.7866282 3.7866282 5389.1027 5387.452 5330.8926 5448.9636 3.7866282 0 Loop time of 0.00345302 on 1 procs for 1 steps with 116 atoms 115.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.78662818442 3.78662818442 3.78662818442 Force two-norm initial, final = 49.6031 49.6031 Force max component initial, final = 28.9553 28.9553 Final line search alpha, max atom move = 2.57313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 65.51 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 12.46 Comm | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.46 Other | | 0.0005336 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2344 3.7581912 3.7581912 5400.2874 5395.3044 5362.8345 5442.7233 3.7581912 0 2345 3.7581912 3.7581912 5400.2874 5395.3044 5362.8345 5442.7233 3.7581912 0 Loop time of 0.00277805 on 1 procs for 1 steps with 116 atoms 144.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75819119189 3.75819119189 3.75819119189 Force two-norm initial, final = 49.705 49.705 Force max component initial, final = 28.9222 28.9222 Final line search alpha, max atom move = 2.57608e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 67.58 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.08 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004466 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2345 3.7248028 3.7248028 5403.1768 5402.073 5380.8425 5426.615 3.7248028 0 2346 3.7248028 3.7248028 5403.1768 5402.073 5380.8425 5426.615 3.7248028 0 Loop time of 0.00275016 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72480283923 3.72480283923 3.72480283923 Force two-norm initial, final = 49.731 49.731 Force max component initial, final = 28.8366 28.8366 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 67.95 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.19 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004408 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2346 3.693227 3.693227 5395.2426 5405.8737 5379.7275 5400.1267 3.693227 0 2347 3.693227 3.693227 5395.2426 5405.8737 5379.7275 5400.1267 3.693227 0 Loop time of 0.00270319 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69322704 3.69322704 3.69322704 Force two-norm initial, final = 49.6578 49.6578 Force max component initial, final = 28.7263 28.7263 Final line search alpha, max atom move = 2.59364e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 68.20 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 10.28 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.47 Other | | 0.0004172 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2347 3.671968 3.671968 5386.6107 5410.6412 5363.3155 5385.8753 3.671968 0 2348 3.671968 3.671968 5386.6107 5410.6412 5363.3155 5385.8753 3.671968 0 Loop time of 0.00442314 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 = 3.67196800162 3.67196800162 3.67196800162 Force two-norm initial, final = 49.5785 49.5785 Force max component initial, final = 28.7517 28.7517 Final line search alpha, max atom move = 2.59135e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029912 | 0.0029912 | 0.0029912 | 0.0 | 67.63 Neigh | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 8.80 Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 6.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.29 Other | | 0.0007341 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2348 3.6581193 3.6581193 5404.0276 5423.7054 5375.673 5412.7043 3.6581193 0 2349 3.6581193 3.6581193 5404.0276 5423.7054 5375.673 5412.7043 3.6581193 0 Loop time of 0.00448394 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 = 3.65811925751 3.65811925751 3.65811925751 Force two-norm initial, final = 49.7389 49.7389 Force max component initial, final = 28.8211 28.8211 Final line search alpha, max atom move = 2.58511e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029898 | 0.0029898 | 0.0029898 | 0.0 | 66.68 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.19 Comm | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.49 Other | | 0.0007601 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2349 3.6433806 3.6433806 5424.612 5436.4352 5387.5368 5449.864 3.6433806 0 2350 3.6433806 3.6433806 5424.612 5436.4352 5387.5368 5449.864 3.6433806 0 Loop time of 0.00346994 on 1 procs for 1 steps with 116 atoms 115.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64338064922 3.64338064922 3.64338064922 Force two-norm initial, final = 49.9286 49.9286 Force max component initial, final = 28.9601 28.9601 Final line search alpha, max atom move = 2.5727e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 64.33 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 13.17 Comm | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.45 Other | | 0.0005717 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2350 3.6273297 3.6273297 5426.9233 5433.2246 5396.3549 5451.1906 3.6273297 0 2351 3.6273297 3.6273297 5426.9233 5433.2246 5396.3549 5451.1906 3.6273297 0 Loop time of 0.00270915 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62732973419 3.62732973419 3.62732973419 Force two-norm initial, final = 49.9497 49.9497 Force max component initial, final = 28.9672 28.9672 Final line search alpha, max atom move = 2.57208e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 68.49 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.08 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004175 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2351 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 2352 3.6191814 3.6191814 5410.1268 5409.8171 5403.9555 5416.6079 3.6191814 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61918136709 3.61918136709 3.61918136709 Force two-norm initial, final = 49.7947 49.7947 Force max component initial, final = 28.7834 28.7834 Final line search alpha, max atom move = 2.5885e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 66.95 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 11.19 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.000421 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2352 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 2353 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 Loop time of 0.00421309 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 = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8053 49.8053 Force max component initial, final = 28.7762 28.7762 Final line search alpha, max atom move = 2.58915e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027797 | 0.0027797 | 0.0027797 | 0.0 | 65.98 Neigh | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 10.01 Comm | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 6.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.31 Other | | 0.0007133 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2353 3.6139345 3.6139345 5403.5646 5386.6863 5421.4058 5402.6018 3.6139345 0 2354 3.6139345 3.6139345 5403.5646 5386.6863 5421.4058 5402.6018 3.6139345 0 Loop time of 0.00270486 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6139345012 3.6139345012 3.6139345012 Force two-norm initial, final = 49.7344 49.7344 Force max component initial, final = 28.8089 28.8089 Final line search alpha, max atom move = 2.58621e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 67.31 Neigh | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 10.55 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004129 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2354 3.6346354 3.6346354 5409.5687 5375.6406 5434.1545 5418.911 3.6346354 0 2355 3.6346354 3.6346354 5409.5687 5375.6406 5434.1545 5418.911 3.6346354 0 Loop time of 0.00426316 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 = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.79 49.79 Force max component initial, final = 28.8766 28.8766 Final line search alpha, max atom move = 2.58014e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029531 | 0.0029531 | 0.0029531 | 0.0 | 69.27 Neigh | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 8.03 Comm | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.39 Other | | 0.0007234 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2355 3.6547046 3.6547046 5422.6135 5373.8981 5445.6416 5448.3008 3.6547046 0 2356 3.6547046 3.6547046 5422.6135 5373.8981 5445.6416 5448.3008 3.6547046 0 Loop time of 0.00452995 on 1 procs for 1 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 = 3.6547045775 3.6547045775 3.6547045775 Force two-norm initial, final = 49.9106 49.9106 Force max component initial, final = 28.9518 28.9518 Final line search alpha, max atom move = 2.57344e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030339 | 0.0030339 | 0.0030339 | 0.0 | 66.97 Neigh | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 9.89 Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.35 Other | | 0.000773 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2356 3.6724259 3.6724259 5443.477 5395.6762 5453.586 5481.1688 3.6724259 0 2357 3.6724259 3.6724259 5443.477 5395.6762 5453.586 5481.1688 3.6724259 0 Loop time of 0.00454283 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 = 3.67242592307 3.67242592307 3.67242592307 Force two-norm initial, final = 50.1027 50.1027 Force max component initial, final = 29.1265 29.1265 Final line search alpha, max atom move = 2.55801e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030632 | 0.0030632 | 0.0030632 | 0.0 | 67.43 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.75 Comm | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.000771 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2357 3.6996347 3.6996347 5398.5535 5304.8822 5459.1695 5431.6087 3.6996347 0 2358 3.6996347 3.6996347 5398.5535 5304.8822 5459.1695 5431.6087 3.6996347 0 Loop time of 0.00453806 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 = 3.699634679 3.699634679 3.699634679 Force two-norm initial, final = 49.692 49.692 Force max component initial, final = 29.0096 29.0096 Final line search alpha, max atom move = 2.56832e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003001 | 0.003001 | 0.003001 | 0.0 | 66.13 Neigh | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 10.16 Comm | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.43 Other | | 0.0007939 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358 3.7133779 3.7133779 5344.2798 5204.5835 5462.904 5365.3518 3.7133779 0 2359 3.7133779 3.7133779 5344.2798 5204.5835 5462.904 5365.3518 3.7133779 0 Loop time of 0.00430608 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 = 3.71337785593 3.71337785593 3.71337785593 Force two-norm initial, final = 49.1984 49.1984 Force max component initial, final = 29.0294 29.0294 Final line search alpha, max atom move = 5.13313e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 65.98 Neigh | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 11.57 Comm | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.31 Other | | 0.00072 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2359 3.723487 3.723487 5389.0815 5277.3756 5465.3775 5424.4913 3.723487 0 2360 3.723487 3.723487 5389.0815 5277.3756 5465.3775 5424.4913 3.723487 0 Loop time of 0.00273013 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72348702246 3.72348702246 3.72348702246 Force two-norm initial, final = 49.6065 49.6065 Force max component initial, final = 29.0425 29.0425 Final line search alpha, max atom move = 2.5654e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 67.61 Neigh | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 11.35 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.000407 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2360 3.7295038 3.7295038 5427.8566 5339.8836 5466.4136 5477.2727 3.7295038 0 2361 3.7295038 3.7295038 5427.8566 5339.8836 5466.4136 5477.2727 3.7295038 0 Loop time of 0.00274014 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295038062 3.7295038062 3.7295038062 Force two-norm initial, final = 49.9612 49.9612 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 66.72 Neigh | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 11.45 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004261 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 37.5517 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 : 2361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2361 3.7262946 3.7262946 5407.0532 5306.5635 5465.8919 5448.7042 3.7262946 0 2362 3.7262946 3.7262946 5407.0532 5306.5635 5465.8919 5448.7042 3.7262946 0 Loop time of 0.00299597 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72629462291 3.72629462291 3.72629462291 Force two-norm initial, final = 49.7707 49.7707 Force max component initial, final = 29.0453 29.0453 Final line search alpha, max atom move = 2.56516e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 69.42 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 9.68 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.34 Other | | 0.0004537 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2362 3.7168177 3.7168177 5350.4118 5213.8911 5463.8646 5373.4796 3.7168177 0 2363 3.7168177 3.7168177 5350.4118 5213.8911 5463.8646 5373.4796 3.7168177 0 Loop time of 0.00265813 on 1 procs for 1 steps with 116 atoms 150.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71681771251 3.71681771251 3.71681771251 Force two-norm initial, final = 49.2542 49.2542 Force max component initial, final = 29.0345 29.0345 Final line search alpha, max atom move = 5.13223e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 67.89 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.73 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.44 Other | | 0.0004084 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2363 3.7057096 3.7057096 5368.7843 5250.1546 5460.5677 5395.6306 3.7057096 0 2364 3.7057096 3.7057096 5368.7843 5250.1546 5460.5677 5395.6306 3.7057096 0 Loop time of 0.00318694 on 1 procs for 1 steps with 116 atoms 125.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70570960751 3.70570960751 3.70570960751 Force two-norm initial, final = 49.4208 49.4208 Force max component initial, final = 29.017 29.017 Final line search alpha, max atom move = 2.56766e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021868 | 0.0021868 | 0.0021868 | 0.0 | 68.62 Neigh | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 9.16 Comm | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.39 Other | | 0.0005174 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2364 3.6819509 3.6819509 5439.4837 5384.4313 5455.6997 5478.3201 3.6819509 0 2365 3.6819509 3.6819509 5439.4837 5384.4313 5455.6997 5478.3201 3.6819509 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68195092497 3.68195092497 3.68195092497 Force two-norm initial, final = 50.0662 50.0662 Force max component initial, final = 29.1113 29.1113 Final line search alpha, max atom move = 2.55934e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 68.28 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.47 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004013 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2365 3.6595351 3.6595351 5425.1365 5372.3985 5448.5553 5454.4557 3.6595351 0 2366 3.6595351 3.6595351 5425.1365 5372.3985 5448.5553 5454.4557 3.6595351 0 Loop time of 0.00426602 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 = 3.65953505618 3.65953505618 3.65953505618 Force two-norm initial, final = 49.934 49.934 Force max component initial, final = 28.9845 28.9845 Final line search alpha, max atom move = 2.57054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028298 | 0.0028298 | 0.0028298 | 0.0 | 66.33 Neigh | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 11.04 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.46 Other | | 0.0007102 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2366 3.6419195 3.6419195 5414.4205 5375.4216 5438.1367 5429.7032 3.6419195 0 2367 3.6419195 3.6419195 5414.4205 5375.4216 5438.1367 5429.7032 3.6419195 0 Loop time of 0.002707 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64191949961 3.64191949961 3.64191949961 Force two-norm initial, final = 49.8348 49.8348 Force max component initial, final = 28.8978 28.8978 Final line search alpha, max atom move = 2.57825e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 68.37 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.38 Comm | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 6.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.27 Other | | 0.0004046 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2367 3.6201682 3.6201682 5403.8884 5381.1494 5425.7756 5404.7402 3.6201682 0 2368 3.6201682 3.6201682 5403.8884 5381.1494 5425.7756 5404.7402 3.6201682 0 Loop time of 0.00271201 on 1 procs for 1 steps with 116 atoms 147.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62016824452 3.62016824452 3.62016824452 Force two-norm initial, final = 49.7375 49.7375 Force max component initial, final = 28.8321 28.8321 Final line search alpha, max atom move = 2.58413e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 67.20 Neigh | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 11.23 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.52 Other | | 0.0004227 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2368 3.6056977 3.6056977 5407.3766 5401.8362 5412.3622 5407.9314 3.6056977 0 2369 3.6056977 3.6056977 5407.3766 5401.8362 5412.3622 5407.9314 3.6056977 0 Loop time of 0.00278711 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60569766192 3.60569766192 3.60569766192 Force two-norm initial, final = 49.7693 49.7693 Force max component initial, final = 28.7608 28.7608 Final line search alpha, max atom move = 2.59053e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 68.54 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.38 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.52 Other | | 0.0004222 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2369 3.6090646 3.6090646 5418.6403 5426.8884 5398.1935 5430.839 3.6090646 0 2370 3.6090646 3.6090646 5418.6403 5426.8884 5398.1935 5430.839 3.6090646 0 Loop time of 0.00275087 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60906459943 3.60906459943 3.60906459943 Force two-norm initial, final = 49.8732 49.8732 Force max component initial, final = 28.859 28.859 Final line search alpha, max atom move = 2.58172e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 68.81 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.33 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.24 Other | | 0.0004106 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2370 3.6272165 3.6272165 5413.962 5432.5107 5383.4879 5425.8873 3.6272165 0 2371 3.6272165 3.6272165 5413.962 5432.5107 5383.4879 5425.8873 3.6272165 0 Loop time of 0.0027411 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62721650579 3.62721650579 3.62721650579 Force two-norm initial, final = 49.8303 49.8303 Force max component initial, final = 28.8679 28.8679 Final line search alpha, max atom move = 2.58092e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001889 | 0.001889 | 0.001889 | 0.0 | 68.91 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.33 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004098 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2371 3.6489337 3.6489337 5398.6988 5423.0553 5372.5022 5400.5389 3.6489337 0 2372 3.6489337 3.6489337 5398.6988 5423.0553 5372.5022 5400.5389 3.6489337 0 Loop time of 0.00270414 on 1 procs for 1 steps with 116 atoms 147.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64893370073 3.64893370073 3.64893370073 Force two-norm initial, final = 49.6898 49.6898 Force max component initial, final = 28.8176 28.8176 Final line search alpha, max atom move = 2.58542e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 67.59 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.65 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004215 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2372 3.6685037 3.6685037 5386.0251 5411.7364 5365.1683 5381.1708 3.6685037 0 2373 3.6685037 3.6685037 5386.0251 5411.7364 5365.1683 5381.1708 3.6685037 0 Loop time of 0.00274611 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66850374412 3.66850374412 3.66850374412 Force two-norm initial, final = 49.5731 49.5731 Force max component initial, final = 28.7575 28.7575 Final line search alpha, max atom move = 2.59083e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001853 | 0.001853 | 0.001853 | 0.0 | 67.48 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.13 Comm | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 7.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004063 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2373 3.6905733 3.6905733 5383.5073 5404.8677 5361.6339 5384.0204 3.6905733 0 2374 3.6905733 3.6905733 5383.5073 5404.8677 5361.6339 5384.0204 3.6905733 0 Loop time of 0.00275993 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69057329465 3.69057329465 3.69057329465 Force two-norm initial, final = 49.5499 49.5499 Force max component initial, final = 28.721 28.721 Final line search alpha, max atom move = 2.59412e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 66.81 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.30 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004728 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2374 3.7160198 3.7160198 5391.1832 5402.2578 5362.4801 5408.8119 3.7160198 0 2375 3.7160198 3.7160198 5391.1832 5402.2578 5362.4801 5408.8119 3.7160198 0 Loop time of 0.00282001 on 1 procs for 1 steps with 116 atoms 141.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71601982051 3.71601982051 3.71601982051 Force two-norm initial, final = 49.6206 49.6206 Force max component initial, final = 28.742 28.742 Final line search alpha, max atom move = 2.59223e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001955 | 0.001955 | 0.001955 | 0.0 | 69.33 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.25 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.43 Other | | 0.0004117 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2375 3.7426559 3.7426559 5409.8471 5399.8718 5380.6656 5449.0039 3.7426559 0 2376 3.7426559 3.7426559 5409.8471 5399.8718 5380.6656 5449.0039 3.7426559 0 Loop time of 0.00309086 on 1 procs for 1 steps with 116 atoms 129.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74265594933 3.74265594933 3.74265594933 Force two-norm initial, final = 49.7928 49.7928 Force max component initial, final = 28.9555 28.9555 Final line search alpha, max atom move = 2.57311e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 69.33 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 9.19 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.32 Other | | 0.0004904 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2376 3.7633519 3.7633519 5415.9767 5392.7138 5379.6866 5475.5297 3.7633519 0 2377 3.7633519 3.7633519 5415.9767 5392.7138 5379.6866 5475.5297 3.7633519 0 Loop time of 0.00445914 on 1 procs for 1 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 = 3.76335187457 3.76335187457 3.76335187457 Force two-norm initial, final = 49.85 49.85 Force max component initial, final = 29.0965 29.0965 Final line search alpha, max atom move = 2.56065e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029833 | 0.0029833 | 0.0029833 | 0.0 | 66.90 Neigh | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 9.73 Comm | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007565 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2377 3.7759671 3.7759671 5413.6034 5383.7389 5365.2155 5491.8557 3.7759671 0 2378 3.7759671 3.7759671 5413.6034 5383.7389 5365.2155 5491.8557 3.7759671 0 Loop time of 0.00450087 on 1 procs for 1 steps with 116 atoms 177.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.77596712606 3.77596712606 3.77596712606 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 29.1832 29.1832 Final line search alpha, max atom move = 2.55303e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030272 | 0.0030272 | 0.0030272 | 0.0 | 67.26 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 10.02 Comm | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.28 Other | | 0.0007474 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2378 3.7871548 3.7871548 5410.7311 5377.2266 5342.0388 5512.928 3.7871548 0 2379 3.7871548 3.7871548 5410.7311 5377.2266 5342.0388 5512.928 3.7871548 0 Loop time of 0.00433421 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 = 3.78715475013 3.78715475013 3.78715475013 Force two-norm initial, final = 49.8049 49.8049 Force max component initial, final = 29.2952 29.2952 Final line search alpha, max atom move = 2.54327e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028896 | 0.0028896 | 0.0028896 | 0.0 | 66.67 Neigh | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 9.63 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.0007644 | | | 17.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2379 3.8054351 3.8054351 5411.6007 5373.818 5313.5747 5547.4093 3.8054351 0 2380 3.8054351 3.8054351 5411.6007 5373.818 5313.5747 5547.4093 3.8054351 0 Loop time of 0.00447607 on 1 procs for 1 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 = 3.80543511415 3.80543511415 3.80543511415 Force two-norm initial, final = 49.8167 49.8167 Force max component initial, final = 29.4785 29.4785 Final line search alpha, max atom move = 2.52747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029926 | 0.0029926 | 0.0029926 | 0.0 | 66.86 Neigh | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 10.06 Comm | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.34 Other | | 0.0007722 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2380 3.8290292 3.8290292 5398.6984 5355.3461 5274.7312 5566.0179 3.8290292 0 2381 3.8290292 3.8290292 5398.6984 5355.3461 5274.7312 5566.0179 3.8290292 0 Loop time of 0.00425816 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 = 3.82902917262 3.82902917262 3.82902917262 Force two-norm initial, final = 49.7025 49.7025 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03803e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028179 | 0.0028179 | 0.0028179 | 0.0 | 66.18 Neigh | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 10.35 Comm | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.46 Other | | 0.0007191 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2381 3.8493342 3.8493342 5361.292 5303.6235 5228.4216 5551.831 3.8493342 0 2382 3.8493342 3.8493342 5361.292 5303.6235 5228.4216 5551.831 3.8493342 0 Loop time of 0.00431705 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 = 3.84933416146 3.84933416146 3.84933416146 Force two-norm initial, final = 49.3617 49.3617 Force max component initial, final = 29.5019 29.5019 Final line search alpha, max atom move = 5.05091e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028892 | 0.0028892 | 0.0028892 | 0.0 | 66.92 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 10.06 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.30 Other | | 0.0007358 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2382 3.8579432 3.8579432 5312.8094 5229.9125 5187.3156 5521.2 3.8579432 0 2383 3.8579432 3.8579432 5312.8094 5229.9125 5187.3156 5521.2 3.8579432 0 Loop time of 0.00440407 on 1 procs for 1 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 = 3.85794316404 3.85794316404 3.85794316404 Force two-norm initial, final = 48.9181 48.9181 Force max component initial, final = 29.3392 29.3392 Final line search alpha, max atom move = 5.07893e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029233 | 0.0029233 | 0.0029233 | 0.0 | 66.38 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 10.19 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.32 Other | | 0.0007668 | | | 17.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2383 3.8470732 3.8470732 5307.0837 5200.39 5180.8517 5540.0094 3.8470732 0 2384 3.8470732 3.8470732 5307.0837 5200.39 5180.8517 5540.0094 3.8470732 0 Loop time of 0.00410914 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 = 3.84707324943 3.84707324943 3.84707324943 Force two-norm initial, final = 48.87 48.87 Force max component initial, final = 29.4391 29.4391 Final line search alpha, max atom move = 5.06169e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028071 | 0.0028071 | 0.0028071 | 0.0 | 68.31 Neigh | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 9.36 Comm | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.32 Other | | 0.0006847 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2384 3.8303196 3.8303196 5390.2775 5293.5814 5217.6473 5659.6037 3.8303196 0 2385 3.8303196 3.8303196 5390.2775 5293.5814 5217.6473 5659.6037 3.8303196 0 Loop time of 0.00265384 on 1 procs for 1 steps with 116 atoms 150.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83031963463 3.83031963463 3.83031963463 Force two-norm initial, final = 49.6443 49.6443 Force max component initial, final = 30.0746 30.0746 Final line search alpha, max atom move = 4.95473e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 68.16 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.85 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.49 Other | | 0.0003955 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2385 3.8256162 3.8256162 5402.7585 5306.9885 5222.9415 5678.3455 3.8256162 0 2386 3.8256162 3.8256162 5402.7585 5306.9885 5222.9415 5678.3455 3.8256162 0 Loop time of 0.00266695 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82561619036 3.82561619036 3.82561619036 Force two-norm initial, final = 49.7608 49.7608 Force max component initial, final = 30.1742 30.1742 Final line search alpha, max atom move = 4.93837e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 68.00 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 11.02 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004039 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 2386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2386 3.8406423 3.8406423 5342.603 5241.3388 5196.4267 5590.0434 3.8406423 0 2387 3.8406423 3.8406423 5342.603 5241.3388 5196.4267 5590.0434 3.8406423 0 Loop time of 0.00268412 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84064226775 3.84064226775 3.84064226775 Force two-norm initial, final = 49.2001 49.2001 Force max component initial, final = 29.705 29.705 Final line search alpha, max atom move = 5.01638e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 68.72 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.58 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0003979 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387 3.8568965 3.8568965 5304.7226 5212.9493 5180.7956 5520.4228 3.8568965 0 2388 3.8568965 3.8568965 5304.7226 5212.9493 5180.7956 5520.4228 3.8568965 0 Loop time of 0.00265002 on 1 procs for 1 steps with 116 atoms 150.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.8568965487 3.8568965487 3.8568965487 Force two-norm initial, final = 48.8449 48.8449 Force max component initial, final = 29.335 29.335 Final line search alpha, max atom move = 5.07964e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 68.03 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 11.13 Comm | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.27 Other | | 0.000406 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2388 3.8538638 3.8538638 5341.4131 5275.9917 5211.2151 5537.0325 3.8538638 0 2389 3.8538638 3.8538638 5341.4131 5275.9917 5211.2151 5537.0325 3.8538638 0 Loop time of 0.00267601 on 1 procs for 1 steps with 116 atoms 149.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.85386381605 3.85386381605 3.85386381605 Force two-norm initial, final = 49.1794 49.1794 Force max component initial, final = 29.4233 29.4233 Final line search alpha, max atom move = 5.06441e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 68.62 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.61 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.0003929 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2389 3.8366356 3.8366356 5389.7175 5342.8826 5260.2575 5566.0123 3.8366356 0 2390 3.8366356 3.8366356 5389.7175 5342.8826 5260.2575 5566.0123 3.8366356 0 Loop time of 0.0026648 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83663559752 3.83663559752 3.83663559752 Force two-norm initial, final = 49.6213 49.6213 Force max component initial, final = 29.5773 29.5773 Final line search alpha, max atom move = 5.03804e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 67.74 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.55 Comm | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.36 Other | | 0.0004275 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2390 3.813099 3.813099 5409.7636 5370.4913 5301.9735 5556.8261 3.813099 0 2391 3.813099 3.813099 5409.7636 5370.4913 5301.9735 5556.8261 3.813099 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81309899093 3.81309899093 3.81309899093 Force two-norm initial, final = 49.8014 49.8014 Force max component initial, final = 29.5285 29.5285 Final line search alpha, max atom move = 2.52318e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 68.82 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 10.18 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004094 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 3.7921877 3.7921877 5410.4733 5375.6094 5332.8687 5522.9419 3.7921877 0 2392 3.7921877 3.7921877 5410.4733 5375.6094 5332.8687 5522.9419 3.7921877 0 Loop time of 0.00396705 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 = 3.79218765535 3.79218765535 3.79218765535 Force two-norm initial, final = 49.8036 49.8036 Force max component initial, final = 29.3484 29.3484 Final line search alpha, max atom move = 2.53866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029173 | 0.0029173 | 0.0029173 | 0.0 | 73.54 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 7.18 Comm | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.38 Other | | 0.0005555 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2392 3.779417 3.779417 5412.2765 5381.2629 5358.3709 5497.1958 3.779417 0 2393 3.779417 3.779417 5412.2765 5381.2629 5358.3709 5497.1958 3.779417 0 Loop time of 0.0045681 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 = 3.77941702727 3.77941702727 3.77941702727 Force two-norm initial, final = 49.8176 49.8176 Force max component initial, final = 29.2116 29.2116 Final line search alpha, max atom move = 2.55055e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003072 | 0.003072 | 0.003072 | 0.0 | 67.25 Neigh | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 10.33 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007539 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2393 3.7681607 3.7681607 5415.277 5389.225 5375.6841 5480.9221 3.7681607 0 2394 3.7681607 3.7681607 5415.277 5389.225 5375.6841 5480.9221 3.7681607 0 Loop time of 0.00424504 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 = 3.76816065311 3.76816065311 3.76816065311 Force two-norm initial, final = 49.8439 49.8439 Force max component initial, final = 29.1251 29.1251 Final line search alpha, max atom move = 2.55813e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 65.41 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 11.45 Comm | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.32 Other | | 0.0007091 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2394 3.7505348 3.7505348 5413.129 5397.9058 5382.2275 5459.2537 3.7505348 0 2395 3.7505348 3.7505348 5413.129 5397.9058 5382.2275 5459.2537 3.7505348 0 Loop time of 0.00270915 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75053479881 3.75053479881 3.75053479881 Force two-norm initial, final = 49.8232 49.8232 Force max component initial, final = 29.01 29.01 Final line search alpha, max atom move = 2.56828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 68.69 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.19 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004029 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2395 3.7250751 3.7250751 5399.0214 5402.1608 5370.9878 5423.9156 3.7250751 0 2396 3.7250751 3.7250751 5399.0214 5402.1608 5370.9878 5423.9156 3.7250751 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72507512908 3.72507512908 3.72507512908 Force two-norm initial, final = 49.6928 49.6928 Force max component initial, final = 28.8222 28.8222 Final line search alpha, max atom move = 2.58501e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 67.27 Neigh | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 11.73 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004122 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2396 3.6987853 3.6987853 5385.0277 5403.6877 5361.3947 5390.0007 3.6987853 0 2397 3.6987853 3.6987853 5385.0277 5403.6877 5361.3947 5390.0007 3.6987853 0 Loop time of 0.00340605 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69878527961 3.69878527961 3.69878527961 Force two-norm initial, final = 49.5639 49.5639 Force max component initial, final = 28.7147 28.7147 Final line search alpha, max atom move = 2.59469e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 69.46 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 8.52 Comm | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.40 Other | | 0.0005529 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2397 3.6754267 3.6754267 5384.015 5408.9221 5363.5314 5379.5914 3.6754267 0 2398 3.6754267 3.6754267 5384.015 5408.9221 5363.5314 5379.5914 3.6754267 0 Loop time of 0.00415802 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 = 3.6754266657 3.6754266657 3.6754266657 Force two-norm initial, final = 49.5546 49.5546 Force max component initial, final = 28.7425 28.7425 Final line search alpha, max atom move = 2.59218e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002769 | 0.002769 | 0.002769 | 0.0 | 66.59 Neigh | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 9.95 Comm | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.38 Other | | 0.0007169 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2398 3.6554619 3.6554619 5393.3931 5418.8074 5369.6821 5391.6899 3.6554619 0 2399 3.6554619 3.6554619 5393.3931 5418.8074 5369.6821 5391.6899 3.6554619 0 Loop time of 0.00415492 on 1 procs for 1 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 = 3.65546192213 3.65546192213 3.65546192213 Force two-norm initial, final = 49.641 49.641 Force max component initial, final = 28.7951 28.7951 Final line search alpha, max atom move = 2.58745e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027573 | 0.0027573 | 0.0027573 | 0.0 | 66.36 Neigh | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 10.47 Comm | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.33 Other | | 0.00071 | | | 17.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2399 3.6346354 3.6346354 5409.5687 5430.6159 5379.1792 5418.911 3.6346354 0 2400 3.6346354 3.6346354 5409.5687 5430.6159 5379.1792 5418.911 3.6346354 0 Loop time of 0.00269389 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63463541333 3.63463541333 3.63463541333 Force two-norm initial, final = 49.7899 49.7899 Force max component initial, final = 28.8578 28.8578 Final line search alpha, max atom move = 2.58182e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 67.61 Neigh | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 11.18 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004056 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2400 3.6140492 3.6140492 5419.1187 5431.0438 5393.3365 5432.9759 3.6140492 0 2401 3.6140492 3.6140492 5419.1187 5431.0438 5393.3365 5432.9759 3.6140492 0 Loop time of 0.00277305 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61404916095 3.61404916095 3.61404916095 Force two-norm initial, final = 49.8777 49.8777 Force max component initial, final = 28.8704 28.8704 Final line search alpha, max atom move = 2.5807e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 69.17 Neigh | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 10.07 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.42 Other | | 0.000416 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 2401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2401 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 2402 3.6045125 3.6045125 5411.2819 5410.8795 5407.711 5415.2552 3.6045125 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 144.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8053 49.8053 Force max component initial, final = 28.7762 28.7762 Final line search alpha, max atom move = 2.58915e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 68.69 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.27 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.34 Other | | 0.0004172 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2402 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 2403 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 Loop time of 0.00276685 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8121 49.8121 Force max component initial, final = 28.7686 28.7686 Final line search alpha, max atom move = 2.58983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 68.71 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.26 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004148 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4391 Ave neighs/atom = 37.8534 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 : 2403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2403 3.6045125 3.6045125 5411.2819 5388.3514 5430.2391 5415.2552 3.6045125 0 2404 3.6045125 3.6045125 5411.2819 5388.3514 5430.2391 5415.2552 3.6045125 0 Loop time of 0.00273299 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8055 49.8055 Force max component initial, final = 28.8558 28.8558 Final line search alpha, max atom move = 2.582e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 68.37 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.28 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.0004153 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4367 Ave neighs/atom = 37.6466 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 : 2404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2404 3.6290756 3.6290756 5422.3276 5377.3102 5447.0825 5442.5903 3.6290756 0 2405 3.6290756 3.6290756 5422.3276 5377.3102 5447.0825 5442.5903 3.6290756 0 Loop time of 0.00273395 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62907555025 3.62907555025 3.62907555025 Force two-norm initial, final = 49.9078 49.9078 Force max component initial, final = 28.9453 28.9453 Final line search alpha, max atom move = 2.57402e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 67.28 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.39 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004456 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4375 Ave neighs/atom = 37.7155 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 : 2405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2405 3.6534821 3.6534821 5436.0945 5375.2105 5458.579 5474.494 3.6534821 0 2406 3.6534821 3.6534821 5436.0945 5375.2105 5458.579 5474.494 3.6534821 0 Loop time of 0.00275016 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65348209822 3.65348209822 3.65348209822 Force two-norm initial, final = 50.0353 50.0353 Force max component initial, final = 29.091 29.091 Final line search alpha, max atom move = 2.56113e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001884 | 0.001884 | 0.001884 | 0.0 | 68.50 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.33 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.36 Other | | 0.0004179 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2406 3.6754276 3.6754276 5457.0657 5396.8248 5465.9033 5508.469 3.6754276 0 2407 3.6754276 3.6754276 5457.0657 5396.8248 5465.9033 5508.469 3.6754276 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67542763341 3.67542763341 3.67542763341 Force two-norm initial, final = 50.2285 50.2285 Force max component initial, final = 29.2715 29.2715 Final line search alpha, max atom move = 2.54533e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 68.32 Neigh | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 10.85 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.62 Other | | 0.0004008 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2407 3.7052474 3.7052474 5408.8675 5302.384 5470.102 5454.1163 3.7052474 0 2408 3.7052474 3.7052474 5408.8675 5302.384 5470.102 5454.1163 3.7052474 0 Loop time of 0.00276589 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70524739521 3.70524739521 3.70524739521 Force two-norm initial, final = 49.7879 49.7879 Force max component initial, final = 29.0676 29.0676 Final line search alpha, max atom move = 2.56319e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 68.65 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.24 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004103 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2408 3.719563 3.719563 5354.0483 5204.3269 5472.2163 5385.6017 3.719563 0 2409 3.719563 3.719563 5354.0483 5204.3269 5472.2163 5385.6017 3.719563 0 Loop time of 0.00261807 on 1 procs for 1 steps with 116 atoms 152.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71956304564 3.71956304564 3.71956304564 Force two-norm initial, final = 49.2892 49.2892 Force max component initial, final = 29.0789 29.0789 Final line search alpha, max atom move = 5.12439e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 67.58 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 11.35 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.41 Other | | 0.0003932 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409 3.7296051 3.7296051 5398.8726 5279.1151 5473.4961 5444.0067 3.7296051 0 2410 3.7296051 3.7296051 5398.8726 5279.1151 5473.4961 5444.0067 3.7296051 0 Loop time of 0.00275588 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72960514773 3.72960514773 3.72960514773 Force two-norm initial, final = 49.6973 49.6973 Force max component initial, final = 29.0857 29.0857 Final line search alpha, max atom move = 2.5616e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 68.80 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.37 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004115 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2410 3.7355846 3.7355846 5436.6446 5340.7432 5473.9989 5495.1915 3.7355846 0 2411 3.7355846 3.7355846 5436.6446 5340.7432 5473.9989 5495.1915 3.7355846 0 Loop time of 0.00275183 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73558462711 3.73558462711 3.73558462711 Force two-norm initial, final = 50.0427 50.0427 Force max component initial, final = 29.201 29.201 Final line search alpha, max atom move = 2.55148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 68.44 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.51 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.26 Other | | 0.0004208 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2411 3.7323881 3.7323881 5416.3858 5307.9304 5473.7485 5467.4786 3.7323881 0 2412 3.7323881 3.7323881 5416.3858 5307.9304 5473.7485 5467.4786 3.7323881 0 Loop time of 0.00274181 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73238806895 3.73238806895 3.73238806895 Force two-norm initial, final = 49.8573 49.8573 Force max component initial, final = 29.087 29.087 Final line search alpha, max atom move = 2.56148e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001878 | 0.001878 | 0.001878 | 0.0 | 68.50 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.43 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004041 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2412 3.7229916 3.7229916 5360.2935 5214.6178 5472.7268 5393.5359 3.7229916 0 2413 3.7229916 3.7229916 5360.2935 5214.6178 5472.7268 5393.5359 3.7229916 0 Loop time of 0.00261712 on 1 procs for 1 steps with 116 atoms 152.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72299158373 3.72299158373 3.72299158373 Force two-norm initial, final = 49.346 49.346 Force max component initial, final = 29.0816 29.0816 Final line search alpha, max atom move = 5.12391e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 68.25 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.74 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0003936 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2413 3.7116576 3.7116576 5378.6514 5248.0684 5470.9097 5416.976 3.7116576 0 2414 3.7116576 3.7116576 5378.6514 5248.0684 5470.9097 5416.976 3.7116576 0 Loop time of 0.00273895 on 1 procs for 1 steps with 116 atoms 146.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71165759544 3.71165759544 3.71165759544 Force two-norm initial, final = 49.5126 49.5126 Force max component initial, final = 29.0719 29.0719 Final line search alpha, max atom move = 2.56281e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 68.84 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.30 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.34 Other | | 0.000411 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2414 3.6861114 3.6861114 5452.1747 5384.4216 5467.6187 5504.4837 3.6861114 0 2415 3.6861114 3.6861114 5452.1747 5384.4216 5467.6187 5504.4837 3.6861114 0 Loop time of 0.002774 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.686111416 3.686111416 3.686111416 Force two-norm initial, final = 50.1839 50.1839 Force max component initial, final = 29.2504 29.2504 Final line search alpha, max atom move = 2.54718e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 69.17 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.19 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.43 Other | | 0.0004134 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2415 3.6596572 3.6596572 5438.8204 5373.6143 5461.4181 5481.4287 3.6596572 0 2416 3.6596572 3.6596572 5438.8204 5373.6143 5461.4181 5481.4287 3.6596572 0 Loop time of 0.00329089 on 1 procs for 1 steps with 116 atoms 121.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6596571911 3.6596571911 3.6596571911 Force two-norm initial, final = 50.0606 50.0606 Force max component initial, final = 29.1278 29.1278 Final line search alpha, max atom move = 2.55789e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 69.71 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 8.60 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.38 Other | | 0.0005155 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2416 3.6378387 3.6378387 5427.8472 5376.992 5451.4597 5455.09 3.6378387 0 2417 3.6378387 3.6378387 5427.8472 5376.992 5451.4597 5455.09 3.6378387 0 Loop time of 0.004498 on 1 procs for 1 steps with 116 atoms 177.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63783872999 3.63783872999 3.63783872999 Force two-norm initial, final = 49.9588 49.9588 Force max component initial, final = 28.9879 28.9879 Final line search alpha, max atom move = 2.57024e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030148 | 0.0030148 | 0.0030148 | 0.0 | 67.03 Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 10.21 Comm | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.26 Other | | 0.0007565 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2417 3.6118567 3.6118567 5413.8406 5382.9768 5436.4357 5422.1094 3.6118567 0 2418 3.6118567 3.6118567 5413.8406 5382.9768 5436.4357 5422.1094 3.6118567 0 Loop time of 0.002841 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61185673848 3.61185673848 3.61185673848 Force two-norm initial, final = 49.8293 49.8293 Force max component initial, final = 28.8887 28.8887 Final line search alpha, max atom move = 2.57906e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 66.23 Neigh | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 12.12 Comm | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.44 Other | | 0.0004282 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2418 3.5948985 3.5948985 5410.5538 5402.8965 5417.4619 5411.3032 3.5948985 0 2419 3.5948985 3.5948985 5410.5538 5402.8965 5417.4619 5411.3032 3.5948985 0 Loop time of 0.00278211 on 1 procs for 1 steps with 116 atoms 143.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59489850404 3.59489850404 3.59489850404 Force two-norm initial, final = 49.7986 49.7986 Force max component initial, final = 28.7879 28.7879 Final line search alpha, max atom move = 2.58809e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001915 | 0.001915 | 0.001915 | 0.0 | 68.83 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.25 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.40 Other | | 0.0004187 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2419 3.5986928 3.5986928 5413.6636 5425.6106 5396.9458 5418.4345 3.5986928 0 2420 3.5986928 3.5986928 5413.6636 5425.6106 5396.9458 5418.4345 3.5986928 0 Loop time of 0.00281215 on 1 procs for 1 steps with 116 atoms 142.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59869275512 3.59869275512 3.59869275512 Force two-norm initial, final = 49.8273 49.8273 Force max component initial, final = 28.8312 28.8312 Final line search alpha, max atom move = 2.58421e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 67.52 Neigh | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 11.51 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.33 Other | | 0.000422 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2420 3.6201682 3.6201682 5403.8884 5428.8603 5378.0647 5404.7402 3.6201682 0 2421 3.6201682 3.6201682 5403.8884 5428.8603 5378.0647 5404.7402 3.6201682 0 Loop time of 0.00281596 on 1 procs for 1 steps with 116 atoms 142.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62016824452 3.62016824452 3.62016824452 Force two-norm initial, final = 49.7376 49.7376 Force max component initial, final = 28.8485 28.8485 Final line search alpha, max atom move = 2.58266e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 68.56 Neigh | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 10.73 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.42 Other | | 0.0004182 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2421 3.6459285 3.6459285 5388.7085 5418.7551 5366.3636 5381.0068 3.6459285 0 2422 3.6459285 3.6459285 5388.7085 5418.7551 5366.3636 5381.0068 3.6459285 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6459284563 3.6459284563 3.6459284563 Force two-norm initial, final = 49.5979 49.5979 Force max component initial, final = 28.7948 28.7948 Final line search alpha, max atom move = 2.58747e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 68.71 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.25 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004115 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2422 3.6694275 3.6694275 5381.6311 5409.6313 5362.1663 5373.0958 3.6694275 0 2423 3.6694275 3.6694275 5381.6311 5409.6313 5362.1663 5373.0958 3.6694275 0 Loop time of 0.00275683 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66942753294 3.66942753294 3.66942753294 Force two-norm initial, final = 49.5327 49.5327 Force max component initial, final = 28.7463 28.7463 Final line search alpha, max atom move = 2.59184e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 68.85 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.41 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004089 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4355 ave 4355 max 4355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4355 Ave neighs/atom = 37.5431 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 : 2423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423 3.6949672 3.6949672 5384.9145 5405.7215 5362.1005 5386.9214 3.6949672 0 2424 3.6949672 3.6949672 5384.9145 5405.7215 5362.1005 5386.9214 3.6949672 0 Loop time of 0.00277805 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69496721902 3.69496721902 3.69496721902 Force two-norm initial, final = 49.5629 49.5629 Force max component initial, final = 28.7255 28.7255 Final line search alpha, max atom move = 2.59371e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 67.15 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.15 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.0004659 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2424 3.723453 3.723453 5392.5118 5403.5318 5361.6627 5412.3408 3.723453 0 2425 3.723453 3.723453 5392.5118 5403.5318 5361.6627 5412.3408 3.723453 0 Loop time of 0.00321698 on 1 procs for 1 steps with 116 atoms 124.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72345302265 3.72345302265 3.72345302265 Force two-norm initial, final = 49.6329 49.6329 Force max component initial, final = 28.7607 28.7607 Final line search alpha, max atom move = 2.59054e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 73.70 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 8.46 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 4.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.34 Other | | 0.0004091 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2425 3.7456572 3.7456572 5397.479 5397.9271 5358.7127 5435.7973 3.7456572 0 2426 3.7456572 3.7456572 5397.479 5397.9271 5358.7127 5435.7973 3.7456572 0 Loop time of 0.00272083 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74565723807 3.74565723807 3.74565723807 Force two-norm initial, final = 49.6791 49.6791 Force max component initial, final = 28.8854 28.8854 Final line search alpha, max atom move = 2.57936e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 68.74 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.40 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004079 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2426 3.7539024 3.7539024 5407.4455 5390.1027 5367.0069 5465.2269 3.7539024 0 2427 3.7539024 3.7539024 5407.4455 5390.1027 5367.0069 5465.2269 3.7539024 0 Loop time of 0.00448489 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 = 3.75390243449 3.75390243449 3.75390243449 Force two-norm initial, final = 49.7715 49.7715 Force max component initial, final = 29.0417 29.0417 Final line search alpha, max atom move = 2.56547e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030925 | 0.0030925 | 0.0030925 | 0.0 | 68.95 Neigh | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 8.54 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.43 Other | | 0.0007486 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2427 3.7552917 3.7552917 5420.3343 5382.5881 5378.7422 5499.6725 3.7552917 0 2428 3.7552917 3.7552917 5420.3343 5382.5881 5378.7422 5499.6725 3.7552917 0 Loop time of 0.00459194 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 = 3.75529172853 3.75529172853 3.75529172853 Force two-norm initial, final = 49.8913 49.8913 Force max component initial, final = 29.2248 29.2248 Final line search alpha, max atom move = 2.5494e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030887 | 0.0030887 | 0.0030887 | 0.0 | 67.26 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 10.06 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 5.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.36 Other | | 0.0007784 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2428 3.762994 3.762994 5435.1563 5379.7236 5381.2421 5544.5032 3.762994 0 2429 3.762994 3.762994 5435.1563 5379.7236 5381.2421 5544.5032 3.762994 0 Loop time of 0.00458217 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 = 3.76299400391 3.76299400391 3.76299400391 Force two-norm initial, final = 50.0302 50.0302 Force max component initial, final = 29.463 29.463 Final line search alpha, max atom move = 2.52879e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 66.58 Neigh | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 10.45 Comm | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.40 Other | | 0.0007775 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2429 3.7842416 3.7842416 5450.7389 5378.3905 5375.0167 5598.8094 3.7842416 0 2430 3.7842416 3.7842416 5450.7389 5378.3905 5375.0167 5598.8094 3.7842416 0 Loop time of 0.00454688 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 = 3.78424161941 3.78424161941 3.78424161941 Force two-norm initial, final = 50.178 50.178 Force max component initial, final = 29.7516 29.7516 Final line search alpha, max atom move = 2.50426e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030959 | 0.0030959 | 0.0030959 | 0.0 | 68.09 Neigh | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 9.50 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.33 Other | | 0.0007532 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2430 3.8114332 3.8114332 5452.5905 5367.1315 5352.4559 5638.1841 3.8114332 0 2431 3.8114332 3.8114332 5452.5905 5367.1315 5352.4559 5638.1841 3.8114332 0 Loop time of 0.00389481 on 1 procs for 1 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 = 3.81143323418 3.81143323418 3.81143323418 Force two-norm initial, final = 50.2005 50.2005 Force max component initial, final = 29.9608 29.9608 Final line search alpha, max atom move = 2.48677e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025761 | 0.0025761 | 0.0025761 | 0.0 | 66.14 Neigh | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 11.30 Comm | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.41 Other | | 0.0006444 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2431 3.8351197 3.8351197 5430.6241 5318.7755 5330.1069 5642.9901 3.8351197 0 2432 3.8351197 3.8351197 5430.6241 5318.7755 5330.1069 5642.9901 3.8351197 0 Loop time of 0.00264597 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83511968804 3.83511968804 3.83511968804 Force two-norm initial, final = 50.0029 50.0029 Force max component initial, final = 29.9864 29.9864 Final line search alpha, max atom move = 4.96931e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 66.59 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 11.22 Comm | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 6.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.29 Other | | 0.0004084 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2432 3.8476993 3.8476993 5362.6818 5216.3951 5285.088 5586.5622 3.8476993 0 2433 3.8476993 3.8476993 5362.6818 5216.3951 5285.088 5586.5622 3.8476993 0 Loop time of 0.00262308 on 1 procs for 1 steps with 116 atoms 152.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84769934521 3.84769934521 3.84769934521 Force two-norm initial, final = 49.3804 49.3804 Force max component initial, final = 29.6865 29.6865 Final line search alpha, max atom move = 5.01951e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 68.48 Neigh | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 10.61 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0003877 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2433 3.8406423 3.8406423 5342.603 5168.795 5268.9705 5590.0434 3.8406423 0 2434 3.8406423 3.8406423 5342.603 5168.795 5268.9705 5590.0434 3.8406423 0 Loop time of 0.00425482 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 = 3.84064226775 3.84064226775 3.84064226775 Force two-norm initial, final = 49.2013 49.2013 Force max component initial, final = 29.705 29.705 Final line search alpha, max atom move = 5.01638e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028882 | 0.0028882 | 0.0028882 | 0.0 | 67.88 Neigh | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 8.13 Comm | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.35 Other | | 0.0007768 | | | 18.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4350 Ave neighs/atom = 37.5 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 : 2434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2434 3.8157871 3.8157871 5463.1066 5309.9679 5321.2118 5758.14 3.8157871 0 2435 3.8157871 3.8157871 5463.1066 5309.9679 5321.2118 5758.14 3.8157871 0 Loop time of 0.00436687 on 1 procs for 1 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 = 3.81578708443 3.81578708443 3.81578708443 Force two-norm initial, final = 50.3201 50.3201 Force max component initial, final = 30.5983 30.5983 Final line search alpha, max atom move = 4.86994e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029359 | 0.0029359 | 0.0029359 | 0.0 | 67.23 Neigh | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 10.26 Comm | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.32 Other | | 0.0007231 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 2435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2435 3.810862 3.810862 5510.2761 5370.1752 5342.1897 5818.4633 3.810862 0 2436 3.810862 3.810862 5510.2761 5370.1752 5342.1897 5818.4633 3.810862 0 Loop time of 0.00393987 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 = 3.81086201484 3.81086201484 3.81086201484 Force two-norm initial, final = 50.7577 50.7577 Force max component initial, final = 30.9188 30.9188 Final line search alpha, max atom move = 4.81945e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 65.31 Neigh | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 11.65 Comm | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.33 Other | | 0.000675 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 2436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2436 3.8323963 3.8323963 5366.1073 5191.814 5278.8786 5627.6292 3.8323963 0 2437 3.8323963 3.8323963 5366.1073 5191.814 5278.8786 5627.6292 3.8323963 0 Loop time of 0.00320101 on 1 procs for 1 steps with 116 atoms 125.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83239633862 3.83239633862 3.83239633862 Force two-norm initial, final = 49.4203 49.4203 Force max component initial, final = 29.9047 29.9047 Final line search alpha, max atom move = 4.98288e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 57.92 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 24.40 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 4.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.28 Other | | 0.0004084 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2437 3.8479913 3.8479913 5343.3003 5185.0013 5273.0144 5571.8852 3.8479913 0 2438 3.8479913 3.8479913 5343.3003 5185.0013 5273.0144 5571.8852 3.8479913 0 Loop time of 0.00271916 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84799129628 3.84799129628 3.84799129628 Force two-norm initial, final = 49.2034 49.2034 Force max component initial, final = 29.6085 29.6085 Final line search alpha, max atom move = 5.03273e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 68.24 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.40 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004146 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2438 3.840939 3.840939 5411.0259 5288.6835 5316.2581 5628.136 3.840939 0 2439 3.840939 3.840939 5411.0259 5288.6835 5316.2581 5628.136 3.840939 0 Loop time of 0.00262403 on 1 procs for 1 steps with 116 atoms 152.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84093899364 3.84093899364 3.84093899364 Force two-norm initial, final = 49.8235 49.8235 Force max component initial, final = 29.9074 29.9074 Final line search alpha, max atom move = 4.98243e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 68.04 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 10.57 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.23 Other | | 0.0003934 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2439 3.8200859 3.8200859 5450.869 5357.2671 5347.9149 5647.4249 3.8200859 0 2440 3.8200859 3.8200859 5450.869 5357.2671 5347.9149 5647.4249 3.8200859 0 Loop time of 0.00408912 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 = 3.82008594741 3.82008594741 3.82008594741 Force two-norm initial, final = 50.1865 50.1865 Force max component initial, final = 30.0099 30.0099 Final line search alpha, max atom move = 2.48271e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028694 | 0.0028694 | 0.0028694 | 0.0 | 70.17 Neigh | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 7.06 Comm | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.30 Other | | 0.0006962 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 3.7931916 3.7931916 5454.6665 5376.9085 5370.9884 5616.1026 3.7931916 0 2441 3.7931916 3.7931916 5454.6665 5376.9085 5370.9884 5616.1026 3.7931916 0 Loop time of 0.0041461 on 1 procs for 1 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 = 3.79319158369 3.79319158369 3.79319158369 Force two-norm initial, final = 50.216 50.216 Force max component initial, final = 29.8435 29.8435 Final line search alpha, max atom move = 2.49655e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027363 | 0.0027363 | 0.0027363 | 0.0 | 66.00 Neigh | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 11.25 Comm | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.47 Other | | 0.0006924 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2441 3.7687513 3.7687513 5440.9265 5379.7206 5380.2725 5562.7865 3.7687513 0 2442 3.7687513 3.7687513 5440.9265 5379.7206 5380.2725 5562.7865 3.7687513 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.76875129831 3.76875129831 3.76875129831 Force two-norm initial, final = 50.0846 50.0846 Force max component initial, final = 29.5602 29.5602 Final line search alpha, max atom move = 2.52048e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 68.57 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.50 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004084 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2442 3.7565139 3.7565139 5425.0405 5381.3367 5380.7346 5513.0501 3.7565139 0 2443 3.7565139 3.7565139 5425.0405 5381.3367 5380.7346 5513.0501 3.7565139 0 Loop time of 0.00436687 on 1 procs for 1 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 = 3.75651392288 3.75651392288 3.75651392288 Force two-norm initial, final = 49.9353 49.9353 Force max component initial, final = 29.2959 29.2959 Final line search alpha, max atom move = 2.54322e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 68.35 Neigh | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 9.32 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.40 Other | | 0.0007107 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2443 3.7545753 3.7545753 5412.3643 5387.4989 5372.2611 5477.3329 3.7545753 0 2444 3.7545753 3.7545753 5412.3643 5387.4989 5372.2611 5477.3329 3.7545753 0 Loop time of 0.00462008 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 = 3.75457525806 3.75457525806 3.75457525806 Force two-norm initial, final = 49.8171 49.8171 Force max component initial, final = 29.1061 29.1061 Final line search alpha, max atom move = 2.5598e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031164 | 0.0031164 | 0.0031164 | 0.0 | 67.45 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 9.83 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007794 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444 3.7497993 3.7497993 5395.5149 5394.738 5352.2978 5439.509 3.7497993 0 2445 3.7497993 3.7497993 5395.5149 5394.738 5352.2978 5439.509 3.7497993 0 Loop time of 0.00455022 on 1 procs for 1 steps with 116 atoms 175.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74979927112 3.74979927112 3.74979927112 Force two-norm initial, final = 49.6612 49.6612 Force max component initial, final = 28.9051 28.9051 Final line search alpha, max atom move = 2.5776e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 67.25 Neigh | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 10.23 Comm | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007584 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2445 3.7322459 3.7322459 5394.859 5402.3221 5361.0886 5421.1664 3.7322459 0 2446 3.7322459 3.7322459 5394.859 5402.3221 5361.0886 5421.1664 3.7322459 0 Loop time of 0.00361204 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 = 3.73224592318 3.73224592318 3.73224592318 Force two-norm initial, final = 49.6546 49.6546 Force max component initial, final = 28.8076 28.8076 Final line search alpha, max atom move = 2.58632e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 70.73 Neigh | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 10.71 Comm | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 5.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.28 Other | | 0.0004754 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2446 3.7042753 3.7042753 5386.8995 5404.8196 5362.1614 5393.7174 3.7042753 0 2447 3.7042753 3.7042753 5386.8995 5404.8196 5362.1614 5393.7174 3.7042753 0 Loop time of 0.00270009 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70427528005 3.70427528005 3.70427528005 Force two-norm initial, final = 49.5811 49.5811 Force max component initial, final = 28.7207 28.7207 Final line search alpha, max atom move = 2.59415e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 67.94 Neigh | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 10.59 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004201 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2447 3.6775674 3.6775674 5381.7003 5407.8029 5361.7547 5375.5434 3.6775674 0 2448 3.6775674 3.6775674 5381.7003 5407.8029 5361.7547 5375.5434 3.6775674 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.6775674152 3.6775674152 3.6775674152 Force two-norm initial, final = 49.5333 49.5333 Force max component initial, final = 28.7366 28.7366 Final line search alpha, max atom move = 2.59272e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 68.84 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 10.15 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004029 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2448 3.6538017 3.6538017 5385.0049 5415.0523 5364.3829 5375.5795 3.6538017 0 2449 3.6538017 3.6538017 5385.0049 5415.0523 5364.3829 5375.5795 3.6538017 0 Loop time of 0.00296593 on 1 procs for 1 steps with 116 atoms 134.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65380172503 3.65380172503 3.65380172503 Force two-norm initial, final = 49.5638 49.5638 Force max component initial, final = 28.7751 28.7751 Final line search alpha, max atom move = 2.58924e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020707 | 0.0020707 | 0.0020707 | 0.0 | 69.82 Neigh | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 9.28 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.31 Other | | 0.0004447 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2449 3.6289442 3.6289442 5399.2075 5426.6115 5373.2747 5397.7365 3.6289442 0 2450 3.6289442 3.6289442 5399.2075 5426.6115 5373.2747 5397.7365 3.6289442 0 Loop time of 0.00455284 on 1 procs for 1 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 = 3.62894415692 3.62894415692 3.62894415692 Force two-norm initial, final = 49.6945 49.6945 Force max component initial, final = 28.8365 28.8365 Final line search alpha, max atom move = 2.58373e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030749 | 0.0030749 | 0.0030749 | 0.0 | 67.54 Neigh | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 9.71 Comm | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.39 Other | | 0.0007658 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2450 3.6045125 3.6045125 5411.2819 5428.6549 5389.9357 5415.2552 3.6045125 0 2451 3.6045125 3.6045125 5411.2819 5428.6549 5389.9357 5415.2552 3.6045125 0 Loop time of 0.00449991 on 1 procs for 1 steps with 116 atoms 177.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60451248003 3.60451248003 3.60451248003 Force two-norm initial, final = 49.8055 49.8055 Force max component initial, final = 28.8474 28.8474 Final line search alpha, max atom move = 2.58276e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030444 | 0.0030444 | 0.0030444 | 0.0 | 67.65 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 9.89 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.0007455 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4368 Ave neighs/atom = 37.6552 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 : 2451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2451 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 2452 3.5935162 3.5935162 5412.0277 5411.4624 5410.7931 5413.8275 3.5935162 0 Loop time of 0.00456095 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 = 3.59351617918 3.59351617918 3.59351617918 Force two-norm initial, final = 49.8121 49.8121 Force max component initial, final = 28.7686 28.7686 Final line search alpha, max atom move = 2.58983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 66.95 Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 10.07 Comm | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0007663 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4391 Ave neighs/atom = 37.8534 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 : 2452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2452 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 2453 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00454497 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 = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030527 | 0.0030527 | 0.0030527 | 0.0 | 67.17 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 10.01 Comm | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007691 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4407 Ave neighs/atom = 37.9914 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 : 2453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2453 3.6011821 3.6011821 5415.9643 5389.3078 5434.9746 5423.6104 3.6011821 0 2454 3.6011821 3.6011821 5415.9643 5389.3078 5434.9746 5423.6104 3.6011821 0 Loop time of 0.00459409 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 = 3.6011821001 3.6011821001 3.6011821001 Force two-norm initial, final = 49.8487 49.8487 Force max component initial, final = 28.881 28.881 Final line search alpha, max atom move = 2.57975e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 67.69 Neigh | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 9.80 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.36 Other | | 0.0007653 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4391 Ave neighs/atom = 37.8534 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 : 2454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2454 3.6273297 3.6273297 5426.9233 5377.92 5451.6595 5451.1906 3.6273297 0 2455 3.6273297 3.6273297 5426.9233 5377.92 5451.6595 5451.1906 3.6273297 0 Loop time of 0.00314021 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62732973419 3.62732973419 3.62732973419 Force two-norm initial, final = 49.9503 49.9503 Force max component initial, final = 28.9696 28.9696 Final line search alpha, max atom move = 2.57186e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 62.67 Neigh | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 15.71 Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.46 Other | | 0.0004914 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2455 3.6531948 3.6531948 5440.5771 5375.6479 5462.8535 5483.2299 3.6531948 0 2456 3.6531948 3.6531948 5440.5771 5375.6479 5462.8535 5483.2299 3.6531948 0 Loop time of 0.00320482 on 1 procs for 1 steps with 116 atoms 124.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65319483551 3.65319483551 3.65319483551 Force two-norm initial, final = 50.0768 50.0768 Force max component initial, final = 29.1374 29.1374 Final line search alpha, max atom move = 2.55705e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 68.39 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 9.21 Comm | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.33 Other | | 0.0005388 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2456 3.6765861 3.6765861 5461.4969 5397.1878 5469.9145 5517.3882 3.6765861 0 2457 3.6765861 3.6765861 5461.4969 5397.1878 5469.9145 5517.3882 3.6765861 0 Loop time of 0.00281215 on 1 procs for 1 steps with 116 atoms 142.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67658606136 3.67658606136 3.67658606136 Force two-norm initial, final = 50.2696 50.2696 Force max component initial, final = 29.3189 29.3189 Final line search alpha, max atom move = 2.54122e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 69.14 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.21 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004103 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2457 3.7074706 3.7074706 5412.7507 5301.5585 5474.0453 5462.6484 3.7074706 0 2458 3.7074706 3.7074706 5412.7507 5301.5585 5474.0453 5462.6484 3.7074706 0 Loop time of 0.00275183 on 1 procs for 1 steps with 116 atoms 145.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70747056078 3.70747056078 3.70747056078 Force two-norm initial, final = 49.8241 49.8241 Force max component initial, final = 29.0886 29.0886 Final line search alpha, max atom move = 2.56134e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018377 | 0.0018377 | 0.0018377 | 0.0 | 66.78 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.76 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.37 Other | | 0.0004478 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2458 3.7222607 3.7222607 5358.6156 5204.2908 5476.2407 5395.3153 3.7222607 0 2459 3.7222607 3.7222607 5358.6156 5204.2908 5476.2407 5395.3153 3.7222607 0 Loop time of 0.00263214 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72226065707 3.72226065707 3.72226065707 Force two-norm initial, final = 49.3317 49.3317 Force max component initial, final = 29.1003 29.1003 Final line search alpha, max atom move = 5.12063e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001801 | 0.001801 | 0.001801 | 0.0 | 68.42 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.75 Comm | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.52 Other | | 0.0003967 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2459 3.7324598 3.7324598 5403.6361 5279.6999 5477.2629 5453.9456 3.7324598 0 2460 3.7324598 3.7324598 5403.6361 5279.6999 5477.2629 5453.9456 3.7324598 0 Loop time of 0.00277495 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73245979654 3.73245979654 3.73245979654 Force two-norm initial, final = 49.7415 49.7415 Force max component initial, final = 29.1057 29.1057 Final line search alpha, max atom move = 2.55984e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001924 | 0.001924 | 0.001924 | 0.0 | 69.34 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.16 Comm | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.50 Other | | 0.0004079 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2460 3.7384883 3.7384883 5441.0863 5341.0213 5477.593 5504.6447 3.7384883 0 2461 3.7384883 3.7384883 5441.0863 5341.0213 5477.593 5504.6447 3.7384883 0 Loop time of 0.00277615 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7384883049 3.7384883049 3.7384883049 Force two-norm initial, final = 50.084 50.084 Force max component initial, final = 29.2512 29.2512 Final line search alpha, max atom move = 2.5471e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 68.14 Neigh | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 10.87 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004201 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4364 ave 4364 max 4364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4364 Ave neighs/atom = 37.6207 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 3.7352663 3.7352663 5421.0078 5308.386 5477.4335 5477.2037 3.7352663 0 2462 3.7352663 3.7352663 5421.0078 5308.386 5477.4335 5477.2037 3.7352663 0 Loop time of 0.00275779 on 1 procs for 1 steps with 116 atoms 145.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7352662963 3.7352662963 3.7352662963 Force two-norm initial, final = 49.9002 49.9002 Force max component initial, final = 29.1066 29.1066 Final line search alpha, max atom move = 2.55976e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 68.72 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 10.27 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.28 Other | | 0.0004144 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2462 3.7257599 3.7257599 5365.0098 5214.8935 5476.6853 5403.4506 3.7257599 0 2463 3.7257599 3.7257599 5365.0098 5214.8935 5476.6853 5403.4506 3.7257599 0 Loop time of 0.00269294 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72575990757 3.72575990757 3.72575990757 Force two-norm initial, final = 49.3898 49.3898 Force max component initial, final = 29.1026 29.1026 Final line search alpha, max atom move = 5.12021e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 68.53 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.62 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.22 Other | | 0.0003998 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2463 3.7140898 3.7140898 5382.7978 5247.4163 5474.9508 5426.0262 3.7140898 0 2464 3.7140898 3.7140898 5382.7978 5247.4163 5474.9508 5426.0262 3.7140898 0 Loop time of 0.00272179 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71408983087 3.71408983087 3.71408983087 Force two-norm initial, final = 49.5513 49.5513 Force max component initial, final = 29.0934 29.0934 Final line search alpha, max atom move = 2.56092e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 68.39 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.58 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004117 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2464 3.6877007 3.6877007 5456.4038 5384.4085 5471.5643 5513.2385 3.6877007 0 2465 3.6877007 3.6877007 5456.4038 5384.4085 5471.5643 5513.2385 3.6877007 0 Loop time of 0.00275898 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68770070276 3.68770070276 3.68770070276 Force two-norm initial, final = 50.2231 50.2231 Force max component initial, final = 29.2969 29.2969 Final line search alpha, max atom move = 2.54313e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001858 | 0.001858 | 0.001858 | 0.0 | 67.34 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.48 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.50 Other | | 0.0004456 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2465 3.6598194 3.6598194 5443.2782 5374.0115 5465.6026 5490.2205 3.6598194 0 2466 3.6598194 3.6598194 5443.2782 5374.0115 5465.6026 5490.2205 3.6598194 0 Loop time of 0.00272179 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65981936521 3.65981936521 3.65981936521 Force two-norm initial, final = 50.1019 50.1019 Force max component initial, final = 29.1746 29.1746 Final line search alpha, max atom move = 2.55379e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 68.47 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.42 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004129 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2466 3.636597 3.636597 5432.3894 5377.525 5455.9308 5463.7125 3.636597 0 2467 3.636597 3.636597 5432.3894 5377.525 5455.9308 5463.7125 3.636597 0 Loop time of 0.00278091 on 1 procs for 1 steps with 116 atoms 143.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63659704465 3.63659704465 3.63659704465 Force two-norm initial, final = 50.0008 50.0008 Force max component initial, final = 29.0337 29.0337 Final line search alpha, max atom move = 2.56618e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 68.82 Neigh | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 10.79 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.39 Other | | 0.0004094 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2467 3.6090646 3.6090646 5418.6403 5383.8461 5441.2359 5430.839 3.6090646 0 2468 3.6090646 3.6090646 5418.6403 5383.8461 5441.2359 5430.839 3.6090646 0 Loop time of 0.00271702 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60906459943 3.60906459943 3.60906459943 Force two-norm initial, final = 49.8735 49.8735 Force max component initial, final = 28.9143 28.9143 Final line search alpha, max atom move = 2.57678e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 68.50 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 10.57 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.46 Other | | 0.0004058 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2468 3.5906886 3.5906886 5412.5032 5403.4335 5420.0778 5413.9982 3.5906886 0 2469 3.5906886 3.5906886 5412.5032 5403.4335 5420.0778 5413.9982 3.5906886 0 Loop time of 0.00323796 on 1 procs for 1 steps with 116 atoms 123.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59068856187 3.59068856187 3.59068856187 Force two-norm initial, final = 49.8165 49.8165 Force max component initial, final = 28.8018 28.8018 Final line search alpha, max atom move = 2.58684e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 57.08 Neigh | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 24.95 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 4.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.46 Other | | 0.000406 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4379 ave 4379 max 4379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4379 Ave neighs/atom = 37.75 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 : 2469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2469 3.5948985 3.5948985 5410.5538 5424.7446 5395.6137 5411.3032 3.5948985 0 2470 3.5948985 3.5948985 5410.5538 5424.7446 5395.6137 5411.3032 3.5948985 0 Loop time of 0.00398898 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 = 3.59489850404 3.59489850404 3.59489850404 Force two-norm initial, final = 49.7987 49.7987 Force max component initial, final = 28.8266 28.8266 Final line search alpha, max atom move = 2.58462e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027952 | 0.0027952 | 0.0027952 | 0.0 | 70.07 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 7.20 Comm | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.47 Other | | 0.0006592 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2470 3.6177439 3.6177439 5400.5526 5427.6453 5376.3028 5397.7098 3.6177439 0 2471 3.6177439 3.6177439 5400.5526 5427.6453 5376.3028 5397.7098 3.6177439 0 Loop time of 0.00404096 on 1 procs for 1 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 = 3.61774385683 3.61774385683 3.61774385683 Force two-norm initial, final = 49.7069 49.7069 Force max component initial, final = 28.842 28.842 Final line search alpha, max atom move = 2.58324e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026758 | 0.0026758 | 0.0026758 | 0.0 | 66.22 Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 11.36 Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.32 Other | | 0.0006628 | | | 16.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4363 ave 4363 max 4363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4363 Ave neighs/atom = 37.6121 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 : 2471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2471 3.6448628 3.6448628 5385.0443 5417.1843 5364.0793 5373.8694 3.6448628 0 2472 3.6448628 3.6448628 5385.0443 5417.1843 5364.0793 5373.8694 3.6448628 0 Loop time of 0.00455713 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 = 3.6448627679 3.6448627679 3.6448627679 Force two-norm initial, final = 49.5642 49.5642 Force max component initial, final = 28.7864 28.7864 Final line search alpha, max atom move = 2.58822e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030622 | 0.0030622 | 0.0030622 | 0.0 | 67.20 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 10.14 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.33 Other | | 0.0007684 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2472 3.6697983 3.6697983 5380.0359 5408.8907 5360.9614 5370.2555 3.6697983 0 2473 3.6697983 3.6697983 5380.0359 5408.8907 5360.9614 5370.2555 3.6697983 0 Loop time of 0.00363088 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 = 3.66979834284 3.66979834284 3.66979834284 Force two-norm initial, final = 49.5181 49.5181 Force max component initial, final = 28.7424 28.7424 Final line search alpha, max atom move = 2.59219e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 65.52 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 12.20 Comm | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.27 Other | | 0.0005949 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2473 3.6964026 3.6964026 5385.506 5406.077 5362.3222 5388.1189 3.6964026 0 2474 3.6964026 3.6964026 5385.506 5406.077 5362.3222 5388.1189 3.6964026 0 Loop time of 0.0027318 on 1 procs for 1 steps with 116 atoms 146.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69640258835 3.69640258835 3.69640258835 Force two-norm initial, final = 49.5683 49.5683 Force max component initial, final = 28.7274 28.7274 Final line search alpha, max atom move = 2.59354e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 67.66 Neigh | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 10.57 Comm | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 6.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.0004103 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2474 3.7259964 3.7259964 5393.2264 5403.968 5361.9589 5413.7523 3.7259964 0 2475 3.7259964 3.7259964 5393.2264 5403.968 5361.9589 5413.7523 3.7259964 0 Loop time of 0.00272989 on 1 procs for 1 steps with 116 atoms 146.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72599644159 3.72599644159 3.72599644159 Force two-norm initial, final = 49.6395 49.6395 Force max component initial, final = 28.7682 28.7682 Final line search alpha, max atom move = 2.58987e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001869 | 0.001869 | 0.001869 | 0.0 | 68.46 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.33 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004187 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2475 3.7488036 3.7488036 5398.7506 5398.7412 5359.4309 5438.0797 3.7488036 0 2476 3.7488036 3.7488036 5398.7506 5398.7412 5359.4309 5438.0797 3.7488036 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74880356942 3.74880356942 3.74880356942 Force two-norm initial, final = 49.6908 49.6908 Force max component initial, final = 28.8975 28.8975 Final line search alpha, max atom move = 2.57828e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 68.30 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.78 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.0004013 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2476 3.7537243 3.7537243 5399.8215 5388.4689 5354.6319 5456.3637 3.7537243 0 2477 3.7537243 3.7537243 5399.8215 5388.4689 5354.6319 5456.3637 3.7537243 0 Loop time of 0.0028019 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7537242637 3.7537242637 3.7537242637 Force two-norm initial, final = 49.7013 49.7013 Force max component initial, final = 28.9946 28.9946 Final line search alpha, max atom move = 2.56964e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019262 | 0.0019262 | 0.0019262 | 0.0 | 68.75 Neigh | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 10.59 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.38 Other | | 0.0004146 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 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 : 2477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2477 3.7476212 3.7476212 5405.0039 5380.0812 5353.1955 5481.7352 3.7476212 0 2478 3.7476212 3.7476212 5405.0039 5380.0812 5353.1955 5481.7352 3.7476212 0 Loop time of 0.00277305 on 1 procs for 1 steps with 116 atoms 144.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74762118475 3.74762118475 3.74762118475 Force two-norm initial, final = 49.7501 49.7501 Force max component initial, final = 29.1295 29.1295 Final line search alpha, max atom move = 2.55775e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 68.19 Neigh | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 11.03 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.45 Other | | 0.0004117 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2478 3.749938 3.749938 5433.286 5379.9625 5376.9777 5542.9177 3.749938 0 2479 3.749938 3.749938 5433.286 5379.9625 5376.9777 5542.9177 3.749938 0 Loop time of 0.00283599 on 1 procs for 1 steps with 116 atoms 141.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74993799911 3.74993799911 3.74993799911 Force two-norm initial, final = 50.013 50.013 Force max component initial, final = 29.4546 29.4546 Final line search alpha, max atom move = 2.52951e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019853 | 0.0019853 | 0.0019853 | 0.0 | 70.00 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 9.87 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.37 Other | | 0.0004048 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2479 3.77179 3.77179 5468.8162 5380.156 5405.3123 5620.9801 3.77179 0 2480 3.77179 3.77179 5468.8162 5380.156 5405.3123 5620.9801 3.77179 0 Loop time of 0.00469685 on 1 procs for 1 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 = 3.77178999867 3.77178999867 3.77178999867 Force two-norm initial, final = 50.3451 50.3451 Force max component initial, final = 29.8694 29.8694 Final line search alpha, max atom move = 2.49439e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003264 | 0.003264 | 0.003264 | 0.0 | 69.49 Neigh | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 8.39 Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.32 Other | | 0.0007644 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4349 Ave neighs/atom = 37.4914 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 : 2480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480 3.8019755 3.8019755 5490.0982 5372.6368 5413.1518 5684.5062 3.8019755 0 2481 3.8019755 3.8019755 5490.0982 5372.6368 5413.1518 5684.5062 3.8019755 0 Loop time of 0.00323105 on 1 procs for 1 steps with 116 atoms 123.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80197548129 3.80197548129 3.80197548129 Force two-norm initial, final = 50.5475 50.5475 Force max component initial, final = 30.207 30.207 Final line search alpha, max atom move = 2.46651e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 63.81 Neigh | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 14.43 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.34 Other | | 0.0005071 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2481 3.8285063 3.8285063 5469.2737 5324.281 5392.3296 5691.2106 3.8285063 0 2482 3.8285063 3.8285063 5469.2737 5324.281 5392.3296 5691.2106 3.8285063 0 Loop time of 0.00464296 on 1 procs for 1 steps with 116 atoms 172.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.82850626634 3.82850626634 3.82850626634 Force two-norm initial, final = 50.3611 50.3611 Force max component initial, final = 30.2426 30.2426 Final line search alpha, max atom move = 4.92721e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029628 | 0.0029628 | 0.0029628 | 0.0 | 63.81 Neigh | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 12.39 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 Other | | 0.000838 | | | 18.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2482 3.8434193 3.8434193 5391.6355 5210.1354 5342.3713 5622.3996 3.8434193 0 2483 3.8434193 3.8434193 5391.6355 5210.1354 5342.3713 5622.3996 3.8434193 0 Loop time of 0.00300884 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84341928357 3.84341928357 3.84341928357 Force two-norm initial, final = 49.6501 49.6501 Force max component initial, final = 29.8769 29.8769 Final line search alpha, max atom move = 4.98751e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019712 | 0.0019712 | 0.0019712 | 0.0 | 65.52 Neigh | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 12.77 Comm | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.44 Other | | 0.0004687 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4341 ave 4341 max 4341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4341 Ave neighs/atom = 37.4224 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 : 2483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2483 3.8382189 3.8382189 5367.1724 5157.1872 5322.4097 5621.9204 3.8382189 0 2484 3.8382189 3.8382189 5367.1724 5157.1872 5322.4097 5621.9204 3.8382189 0 Loop time of 0.00266218 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83821888542 3.83821888542 3.83821888542 Force two-norm initial, final = 49.4314 49.4314 Force max component initial, final = 29.8744 29.8744 Final line search alpha, max atom move = 4.98794e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 67.64 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.59 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.20 Other | | 0.0004265 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 2484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2484 3.810862 3.810862 5510.2761 5328.197 5384.1679 5818.4633 3.810862 0 2485 3.810862 3.810862 5510.2761 5328.197 5384.1679 5818.4633 3.810862 0 Loop time of 0.00269008 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81086201484 3.81086201484 3.81086201484 Force two-norm initial, final = 50.7581 50.7581 Force max component initial, final = 30.9188 30.9188 Final line search alpha, max atom move = 4.81945e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 68.65 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.51 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004034 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 37.6379 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 : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 3.8061449 3.8061449 5560.5549 5392.4864 5406.471 5882.7073 3.8061449 0 2486 3.8061449 3.8061449 5560.5549 5392.4864 5406.471 5882.7073 3.8061449 0 Loop time of 0.00299501 on 1 procs for 1 steps with 116 atoms 133.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.80614485435 3.80614485435 3.80614485435 Force two-norm initial, final = 51.2242 51.2242 Force max component initial, final = 31.2602 31.2602 Final line search alpha, max atom move = 2.38341e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 69.46 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 9.38 Comm | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.26 Other | | 0.0004578 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4365 Ave neighs/atom = 37.6293 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 : 2486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2486 3.8303196 3.8303196 5390.2775 5179.6803 5331.5485 5659.6037 3.8303196 0 2487 3.8303196 3.8303196 5390.2775 5179.6803 5331.5485 5659.6037 3.8303196 0 Loop time of 0.00261688 on 1 procs for 1 steps with 116 atoms 152.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83031963463 3.83031963463 3.83031963463 Force two-norm initial, final = 49.6468 49.6468 Force max component initial, final = 30.0746 30.0746 Final line search alpha, max atom move = 4.95473e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 68.08 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.74 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.34 Other | | 0.0003898 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2487 3.8443919 3.8443919 5368.594 5174.3153 5327.984 5603.4825 3.8443919 0 2488 3.8443919 3.8443919 5368.594 5174.3153 5327.984 5603.4825 3.8443919 0 Loop time of 0.00264192 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.84439191869 3.84439191869 3.84439191869 Force two-norm initial, final = 49.4397 49.4397 Force max component initial, final = 29.7764 29.7764 Final line search alpha, max atom move = 5.00435e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 68.14 Neigh | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 10.78 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.22 Other | | 0.0003965 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2488 3.8351581 3.8351581 5449.7877 5294.1437 5378.6091 5676.6102 3.8351581 0 2489 3.8351581 3.8351581 5449.7877 5294.1437 5378.6091 5676.6102 3.8351581 0 Loop time of 0.00269103 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.83515806175 3.83515806175 3.83515806175 Force two-norm initial, final = 50.1831 50.1831 Force max component initial, final = 30.165 30.165 Final line search alpha, max atom move = 4.93988e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 68.57 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.92 Comm | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004008 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2489 3.8116353 3.8116353 5489.2112 5362.9075 5409.763 5694.963 3.8116353 0 2490 3.8116353 3.8116353 5489.2112 5362.9075 5409.763 5694.963 3.8116353 0 Loop time of 0.003057 on 1 procs for 1 steps with 116 atoms 130.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.81163529978 3.81163529978 3.81163529978 Force two-norm initial, final = 50.5413 50.5413 Force max component initial, final = 30.2625 30.2625 Final line search alpha, max atom move = 2.46198e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 69.43 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 9.55 Comm | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.28 Other | | 0.0004642 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2490 3.7816108 3.7816108 5477.7622 5378.8767 5410.0299 5644.3799 3.7816108 0 2491 3.7816108 3.7816108 5477.7622 5378.8767 5410.0299 5644.3799 3.7816108 0 Loop time of 0.00452399 on 1 procs for 1 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 = 3.78161077061 3.78161077061 3.78161077061 Force two-norm initial, final = 50.4295 50.4295 Force max component initial, final = 29.9937 29.9937 Final line search alpha, max atom move = 2.48404e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030446 | 0.0030446 | 0.0030446 | 0.0 | 67.30 Neigh | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 10.23 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007508 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4351 Ave neighs/atom = 37.5086 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 : 2491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2491 3.755489 3.755489 5446.6201 5380.6693 5389.0569 5570.1339 3.755489 0 2492 3.755489 3.755489 5446.6201 5380.6693 5389.0569 5570.1339 3.755489 0 Loop time of 0.00337815 on 1 procs for 1 steps with 116 atoms 118.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75548895357 3.75548895357 3.75548895357 Force two-norm initial, final = 50.1372 50.1372 Force max component initial, final = 29.5992 29.5992 Final line search alpha, max atom move = 2.51716e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 65.39 Neigh | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 13.30 Comm | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.32 Other | | 0.0005171 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2492 3.7460123 3.7460123 5401.8671 5377.5384 5342.2018 5485.8611 3.7460123 0 2493 3.7460123 3.7460123 5401.8671 5377.5384 5342.2018 5485.8611 3.7460123 0 Loop time of 0.00276995 on 1 procs for 1 steps with 116 atoms 144.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.74601229174 3.74601229174 3.74601229174 Force two-norm initial, final = 49.7218 49.7218 Force max component initial, final = 29.1514 29.1514 Final line search alpha, max atom move = 2.55582e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 68.27 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 10.79 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.000416 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 2493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2493 3.7522429 3.7522429 5401.1409 5385.3801 5353.7641 5464.2785 3.7522429 0 2494 3.7522429 3.7522429 5401.1409 5385.3801 5353.7641 5464.2785 3.7522429 0 Loop time of 0.00273514 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75224286387 3.75224286387 3.75224286387 Force two-norm initial, final = 49.7138 49.7138 Force max component initial, final = 29.0367 29.0367 Final line search alpha, max atom move = 2.56592e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 67.55 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.28 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004349 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2494 3.7523935 3.7523935 5398.6502 5395.2217 5357.4748 5443.2541 3.7523935 0 2495 3.7523935 3.7523935 5398.6502 5395.2217 5357.4748 5443.2541 3.7523935 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.75239348959 3.75239348959 3.75239348959 Force two-norm initial, final = 49.6901 49.6901 Force max component initial, final = 28.925 28.925 Final line search alpha, max atom move = 2.57583e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 68.01 Neigh | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 10.94 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004115 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2495 3.7351497 3.7351497 5395.5899 5402.7703 5361.4079 5422.5914 3.7351497 0 2496 3.7351497 3.7351497 5395.5899 5402.7703 5361.4079 5422.5914 3.7351497 0 Loop time of 0.00424004 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 = 3.73514968793 3.73514968793 3.73514968793 Force two-norm initial, final = 49.6614 49.6614 Force max component initial, final = 28.8152 28.8152 Final line search alpha, max atom move = 2.58564e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028181 | 0.0028181 | 0.0028181 | 0.0 | 66.46 Neigh | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 10.86 Comm | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.47 Other | | 0.0007062 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2496 3.7060758 3.7060758 5387.5231 5405.1979 5362.4064 5394.9651 3.7060758 0 2497 3.7060758 3.7060758 5387.5231 5405.1979 5362.4064 5394.9651 3.7060758 0 Loop time of 0.00296688 on 1 procs for 1 steps with 116 atoms 134.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70607576386 3.70607576386 3.70607576386 Force two-norm initial, final = 49.5869 49.5869 Force max component initial, final = 28.7228 28.7228 Final line search alpha, max atom move = 2.59396e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 67.94 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 9.74 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.23 Other | | 0.0004873 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2497 3.6783172 3.6783172 5381.7076 5407.8443 5361.5909 5375.6878 3.6783172 0 2498 3.6783172 3.6783172 5381.7076 5407.8443 5361.5909 5375.6878 3.6783172 0 Loop time of 0.00283313 on 1 procs for 1 steps with 116 atoms 141.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67831715962 3.67831715962 3.67831715962 Force two-norm initial, final = 49.5334 49.5334 Force max component initial, final = 28.7368 28.7368 Final line search alpha, max atom move = 2.5927e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 65.98 Neigh | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 12.43 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.45 Other | | 0.0004332 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2498 3.6532198 3.6532198 5381.3063 5413.4176 5361.9319 5368.5693 3.6532198 0 2499 3.6532198 3.6532198 5381.3063 5413.4176 5361.9319 5368.5693 3.6532198 0 Loop time of 0.00422096 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 = 3.65321975088 3.65321975088 3.65321975088 Force two-norm initial, final = 49.5298 49.5298 Force max component initial, final = 28.7664 28.7664 Final line search alpha, max atom move = 2.59003e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028744 | 0.0028744 | 0.0028744 | 0.0 | 68.10 Neigh | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 8.39 Comm | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.47 Other | | 0.0007432 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2499 3.6269719 3.6269719 5395.7566 5425.2714 5371.3401 5390.6583 3.6269719 0 2500 3.6269719 3.6269719 5395.7566 5425.2714 5371.3401 5390.6583 3.6269719 0 Loop time of 0.00441194 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 = 3.62697189333 3.62697189333 3.62697189333 Force two-norm initial, final = 49.6628 49.6628 Force max component initial, final = 28.8294 28.8294 Final line search alpha, max atom move = 2.58437e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028632 | 0.0028632 | 0.0028632 | 0.0 | 64.90 Neigh | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 10.38 Comm | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 6.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.34 Other | | 0.0007846 | | | 17.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 2500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2500 3.6011749 3.6011749 5408.1741 5427.6937 5388.5152 5408.3134 3.6011749 0 2501 3.6011749 3.6011749 5408.1741 5427.6937 5388.5152 5408.3134 3.6011749 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60117488779 3.60117488779 3.60117488779 Force two-norm initial, final = 49.7769 49.7769 Force max component initial, final = 28.8423 28.8423 Final line search alpha, max atom move = 2.58321e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 68.13 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.42 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004056 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 2501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2501 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 2502 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 67.25 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 10.61 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.25 Other | | 0.0004308 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4407 Ave neighs/atom = 37.9914 Neighbor list builds = 3 Dangerous builds = 2 All done Total wall time: 0:00:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 Created orthogonal box = (0 0 0) to (8.13994 4.6996 222.558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.8533 9.39919 11.5116 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 2 2 55 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) = 4.318 | 4.318 | 4.318 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 1 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 Loop time of 0.00266409 on 1 procs for 1 steps with 116 atoms 150.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69689235649 3.69689235649 3.69689235649 Force two-norm initial, final = 50.5823 50.5823 Force max component initial, final = 30.0649 30.0649 Final line search alpha, max atom move = 2.47816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 66.47 Neigh | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 9.81 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004795 | | | 18.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4398 Ave neighs/atom = 37.9138 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 2 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00264287 on 1 procs for 1 steps with 116 atoms 151.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 68.43 Neigh | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 10.14 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004168 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4404 Ave neighs/atom = 37.9655 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 : 2 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 3 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 Loop time of 0.00379419 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 = 3.58954871591 3.58954871591 3.58954871591 Force two-norm initial, final = 49.8107 49.8107 Force max component initial, final = 28.7787 28.7787 Final line search alpha, max atom move = 2.58892e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025971 | 0.0025971 | 0.0025971 | 0.0 | 68.45 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 7.14 Comm | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.47 Other | | 0.0007007 | | | 18.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4403 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4403 Ave neighs/atom = 37.9569 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 : 3 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 4 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.5906302934 3.5906302934 3.5906302934 Force two-norm initial, final = 49.8163 49.8163 Force max component initial, final = 28.8009 28.8009 Final line search alpha, max atom move = 2.58692e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 67.34 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 10.01 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004501 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4403 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4403 Ave neighs/atom = 37.9569 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 : 4 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 5 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 Loop time of 0.00260997 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59235607813 3.59235607813 3.59235607813 Force two-norm initial, final = 49.8226 49.8226 Force max component initial, final = 28.822 28.822 Final line search alpha, max atom move = 2.58503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 67.68 Neigh | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 10.45 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004086 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 5 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 6 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 Loop time of 0.00260687 on 1 procs for 1 steps with 116 atoms 153.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59466160038 3.59466160038 3.59466160038 Force two-norm initial, final = 49.8297 49.8297 Force max component initial, final = 28.842 28.842 Final line search alpha, max atom move = 2.58324e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 66.53 Neigh | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 10.74 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 6.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.52 Other | | 0.0004129 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 6 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 7 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 Loop time of 0.00455499 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 = 3.59748233662 3.59748233662 3.59748233662 Force two-norm initial, final = 49.8379 49.8379 Force max component initial, final = 28.861 28.861 Final line search alpha, max atom move = 2.58154e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026793 | 0.0026793 | 0.0026793 | 0.0 | 58.82 Neigh | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 20.07 Comm | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 4.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.30 Other | | 0.0007324 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 7 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 8 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 Loop time of 0.0026238 on 1 procs for 1 steps with 116 atoms 152.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60075370409 3.60075370409 3.60075370409 Force two-norm initial, final = 49.8474 49.8474 Force max component initial, final = 28.8789 28.8789 Final line search alpha, max atom move = 2.57994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 67.34 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.48 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.45 Other | | 0.0004115 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 9 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 Loop time of 0.00263095 on 1 procs for 1 steps with 116 atoms 152.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60441094347 3.60441094347 3.60441094347 Force two-norm initial, final = 49.8585 49.8585 Force max component initial, final = 28.8958 28.8958 Final line search alpha, max atom move = 2.57843e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 67.52 Neigh | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 10.44 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 6.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.35 Other | | 0.0004084 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 10 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 Loop time of 0.00378394 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 = 3.608389092 3.608389092 3.608389092 Force two-norm initial, final = 49.8713 49.8713 Force max component initial, final = 28.9117 28.9117 Final line search alpha, max atom move = 2.57701e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026076 | 0.0026076 | 0.0026076 | 0.0 | 68.91 Neigh | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 7.95 Comm | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.33 Other | | 0.0006492 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 11 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 Loop time of 0.00435805 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 = 3.61262291394 3.61262291394 3.61262291394 Force two-norm initial, final = 49.886 49.886 Force max component initial, final = 28.9268 28.9268 Final line search alpha, max atom move = 2.57567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028877 | 0.0028877 | 0.0028877 | 0.0 | 66.26 Neigh | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 9.79 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.46 Other | | 0.0007663 | | | 17.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 12 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 Loop time of 0.00440502 on 1 procs for 1 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 = 3.61704682173 3.61704682173 3.61704682173 Force two-norm initial, final = 49.903 49.903 Force max component initial, final = 28.9409 28.9409 Final line search alpha, max atom move = 2.57441e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 61.54 Neigh | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 9.61 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.001026 | | | 23.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4387 Ave neighs/atom = 37.819 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 13 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 Loop time of 0.00261402 on 1 procs for 1 steps with 116 atoms 153.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62159485239 3.62159485239 3.62159485239 Force two-norm initial, final = 49.9224 49.9224 Force max component initial, final = 28.9542 28.9542 Final line search alpha, max atom move = 2.57323e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 66.39 Neigh | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 11.44 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.35 Other | | 0.0004208 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 14 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 Loop time of 0.00261617 on 1 procs for 1 steps with 116 atoms 152.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62620061958 3.62620061958 3.62620061958 Force two-norm initial, final = 49.9444 49.9444 Force max component initial, final = 28.9667 28.9667 Final line search alpha, max atom move = 2.57212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 66.60 Neigh | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 11.05 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 6.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.53 Other | | 0.0004065 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 15 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 Loop time of 0.00265217 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63079716578 3.63079716578 3.63079716578 Force two-norm initial, final = 49.9693 49.9693 Force max component initial, final = 28.9922 28.9922 Final line search alpha, max atom move = 2.56986e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 67.29 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 10.22 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004308 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 16 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 Loop time of 0.00260997 on 1 procs for 1 steps with 116 atoms 153.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63532322285 3.63532322285 3.63532322285 Force two-norm initial, final = 49.9941 49.9941 Force max component initial, final = 29.0248 29.0248 Final line search alpha, max atom move = 2.56697e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 67.15 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.50 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0004225 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 17 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 Loop time of 0.00287914 on 1 procs for 1 steps with 116 atoms 138.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63973417909 3.63973417909 3.63973417909 Force two-norm initial, final = 50.0167 50.0167 Force max component initial, final = 29.0549 29.0549 Final line search alpha, max atom move = 2.56432e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 68.86 Neigh | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 9.30 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.41 Other | | 0.0004563 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 18 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 Loop time of 0.00259185 on 1 procs for 1 steps with 116 atoms 154.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64398841466 3.64398841466 3.64398841466 Force two-norm initial, final = 50.0371 50.0371 Force max component initial, final = 29.0822 29.0822 Final line search alpha, max atom move = 2.5619e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 67.06 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 11.04 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.51 Other | | 0.0004082 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 19 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 Loop time of 0.004426 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 = 3.64804458555 3.64804458555 3.64804458555 Force two-norm initial, final = 50.0553 50.0553 Force max component initial, final = 29.1072 29.1072 Final line search alpha, max atom move = 2.5597e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029492 | 0.0029492 | 0.0029492 | 0.0 | 66.63 Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 10.21 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.41 Other | | 0.000752 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 20 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 Loop time of 0.00403285 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 = 3.65186118304 3.65186118304 3.65186118304 Force two-norm initial, final = 50.0714 50.0714 Force max component initial, final = 29.1297 29.1297 Final line search alpha, max atom move = 2.55772e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 65.16 Neigh | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 11.08 Comm | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.28 Other | | 0.0007179 | | | 17.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 21 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 Loop time of 0.00280905 on 1 procs for 1 steps with 116 atoms 142.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65539684136 3.65539684136 3.65539684136 Force two-norm initial, final = 50.0855 50.0855 Force max component initial, final = 29.1499 29.1499 Final line search alpha, max atom move = 2.55595e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 68.77 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 9.72 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.38 Other | | 0.0004277 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 22 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 Loop time of 0.00443792 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 = 3.65861010906 3.65861010906 3.65861010906 Force two-norm initial, final = 50.0976 50.0976 Force max component initial, final = 29.1679 29.1679 Final line search alpha, max atom move = 2.55438e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029178 | 0.0029178 | 0.0029178 | 0.0 | 65.75 Neigh | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 10.62 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.40 Other | | 0.0007765 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 23 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 Loop time of 0.00358701 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 = 3.66146740732 3.66146740732 3.66146740732 Force two-norm initial, final = 50.0765 50.0765 Force max component initial, final = 29.1628 29.1628 Final line search alpha, max atom move = 2.55482e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 65.34 Neigh | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 12.04 Comm | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.39 Other | | 0.0005949 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 24 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 Loop time of 0.00266004 on 1 procs for 1 steps with 116 atoms 150.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66480186142 3.66480186142 3.66480186142 Force two-norm initial, final = 50.1664 50.1664 Force max component initial, final = 29.2312 29.2312 Final line search alpha, max atom move = 2.54884e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 67.94 Neigh | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 10.70 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004039 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 25 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 Loop time of 0.00262403 on 1 procs for 1 steps with 116 atoms 152.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66907423343 3.66907423343 3.66907423343 Force two-norm initial, final = 50.2286 50.2286 Force max component initial, final = 29.2808 29.2808 Final line search alpha, max atom move = 2.54453e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 67.60 Neigh | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 10.68 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.41 Other | | 0.0004115 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 26 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 Loop time of 0.00306988 on 1 procs for 1 steps with 116 atoms 130.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67400904637 3.67400904637 3.67400904637 Force two-norm initial, final = 50.2629 50.2629 Force max component initial, final = 29.3111 29.3111 Final line search alpha, max atom move = 2.54189e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 63.68 Neigh | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 13.94 Comm | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 6.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.42 Other | | 0.0004604 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 27 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 Loop time of 0.00264812 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67933669717 3.67933669717 3.67933669717 Force two-norm initial, final = 50.2697 50.2697 Force max component initial, final = 29.3222 29.3222 Final line search alpha, max atom move = 2.54094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 67.21 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 10.27 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.44 Other | | 0.0004358 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 28 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 Loop time of 0.00264597 on 1 procs for 1 steps with 116 atoms 151.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68480392744 3.68480392744 3.68480392744 Force two-norm initial, final = 50.2462 50.2462 Force max component initial, final = 29.3107 29.3107 Final line search alpha, max atom move = 2.54193e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 68.24 Neigh | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 10.09 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004077 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 29 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 Loop time of 0.00291395 on 1 procs for 1 steps with 116 atoms 137.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69023851665 3.69023851665 3.69023851665 Force two-norm initial, final = 50.197 50.197 Force max component initial, final = 29.2806 29.2806 Final line search alpha, max atom move = 2.54454e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 69.21 Neigh | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 9.26 Comm | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.86 Other | | 0.0004387 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 30 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 Loop time of 0.00412107 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 = 3.69550035662 3.69550035662 3.69550035662 Force two-norm initial, final = 50.1238 50.1238 Force max component initial, final = 29.2333 29.2333 Final line search alpha, max atom move = 2.54866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027392 | 0.0027392 | 0.0027392 | 0.0 | 66.47 Neigh | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 10.22 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.39 Other | | 0.0007095 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 31 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 Loop time of 0.00440907 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 = 3.70045482601 3.70045482601 3.70045482601 Force two-norm initial, final = 50.0273 50.0273 Force max component initial, final = 29.1686 29.1686 Final line search alpha, max atom move = 2.55431e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029387 | 0.0029387 | 0.0029387 | 0.0 | 66.65 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 10.18 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.37 Other | | 0.0007548 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 32 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 Loop time of 0.00337791 on 1 procs for 1 steps with 116 atoms 118.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70497298638 3.70497298638 3.70497298638 Force two-norm initial, final = 49.9081 49.9081 Force max component initial, final = 29.087 29.087 Final line search alpha, max atom move = 2.56149e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021744 | 0.0021744 | 0.0021744 | 0.0 | 64.37 Neigh | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 13.03 Comm | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.26 Other | | 0.0005548 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 33 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 Loop time of 0.00263691 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70893133697 3.70893133697 3.70893133697 Force two-norm initial, final = 49.7668 49.7668 Force max component initial, final = 29.0896 29.0896 Final line search alpha, max atom move = 2.56125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 67.41 Neigh | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 10.33 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.000422 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 34 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 Loop time of 0.00260711 on 1 procs for 1 steps with 116 atoms 153.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71224358282 3.71224358282 3.71224358282 Force two-norm initial, final = 49.6275 49.6275 Force max component initial, final = 29.092 29.092 Final line search alpha, max atom move = 2.56104e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 67.48 Neigh | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 10.43 Comm | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.47 Other | | 0.0004177 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 35 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 Loop time of 0.00261998 on 1 procs for 1 steps with 116 atoms 152.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7149830412 3.7149830412 3.7149830412 Force two-norm initial, final = 49.5155 49.5155 Force max component initial, final = 29.0941 29.0941 Final line search alpha, max atom move = 2.56085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 66.58 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 11.34 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.37 Other | | 0.0004172 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 36 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 Loop time of 0.00266623 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71727324566 3.71727324566 3.71727324566 Force two-norm initial, final = 49.4305 49.4305 Force max component initial, final = 29.096 29.096 Final line search alpha, max atom move = 2.56068e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 66.65 Neigh | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 11.89 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.41 Other | | 0.0004084 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 37 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 Loop time of 0.00254679 on 1 procs for 1 steps with 116 atoms 157.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71923981376 3.71923981376 3.71923981376 Force two-norm initial, final = 49.3719 49.3719 Force max component initial, final = 29.0978 29.0978 Final line search alpha, max atom move = 5.12107e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 67.06 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 11.20 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.39 Other | | 0.0003932 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 38 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 Loop time of 0.00253487 on 1 procs for 1 steps with 116 atoms 157.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72101008473 3.72101008473 3.72101008473 Force two-norm initial, final = 49.3392 49.3392 Force max component initial, final = 29.0993 29.0993 Final line search alpha, max atom move = 5.1208e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 66.96 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 11.09 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 6.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.46 Other | | 0.000392 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 39 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 Loop time of 0.00277209 on 1 procs for 1 steps with 116 atoms 144.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72271266509 3.72271266509 3.72271266509 Force two-norm initial, final = 49.3333 49.3333 Force max component initial, final = 29.1006 29.1006 Final line search alpha, max atom move = 5.12057e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 65.57 Neigh | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 12.91 Comm | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.29 Other | | 0.000433 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 40 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 Loop time of 0.00306821 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72442692837 3.72442692837 3.72442692837 Force two-norm initial, final = 49.3564 49.3564 Force max component initial, final = 29.1018 29.1018 Final line search alpha, max atom move = 5.12036e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 64.01 Neigh | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 13.69 Comm | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 6.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.26 Other | | 0.000468 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 41 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 Loop time of 0.00261807 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72614502982 3.72614502982 3.72614502982 Force two-norm initial, final = 49.402 49.402 Force max component initial, final = 29.1029 29.1029 Final line search alpha, max atom move = 5.12017e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 67.66 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 10.96 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004034 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 42 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 Loop time of 0.00263906 on 1 procs for 1 steps with 116 atoms 151.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72784925114 3.72784925114 3.72784925114 Force two-norm initial, final = 49.4698 49.4698 Force max component initial, final = 29.1038 29.1038 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 66.84 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.88 Comm | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 6.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.45 Other | | 0.0004129 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 43 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 Loop time of 0.00260997 on 1 procs for 1 steps with 116 atoms 153.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295201156 3.7295201156 3.7295201156 Force two-norm initial, final = 49.5596 49.5596 Force max component initial, final = 29.1045 29.1045 Final line search alpha, max atom move = 2.55994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001755 | 0.001755 | 0.001755 | 0.0 | 67.24 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.77 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.41 Other | | 0.0004113 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 44 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 Loop time of 0.00261116 on 1 procs for 1 steps with 116 atoms 153.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73113658118 3.73113658118 3.73113658118 Force two-norm initial, final = 49.6617 49.6617 Force max component initial, final = 29.1052 29.1052 Final line search alpha, max atom move = 2.55988e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 67.13 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 10.38 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.65 Other | | 0.0004194 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 45 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 Loop time of 0.00351715 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73267337535 3.73267337535 3.73267337535 Force two-norm initial, final = 49.7541 49.7541 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024207 | 0.0024207 | 0.0024207 | 0.0 | 68.82 Neigh | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 7.70 Comm | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.54 Other | | 0.0005898 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 46 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 Loop time of 0.00435615 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 = 3.7341016193 3.7341016193 3.7341016193 Force two-norm initial, final = 49.8358 49.8358 Force max component initial, final = 29.1063 29.1063 Final line search alpha, max atom move = 2.55979e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 66.22 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 10.43 Comm | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.36 Other | | 0.0007617 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 47 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 Loop time of 0.00435805 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 = 3.7353904973 3.7353904973 3.7353904973 Force two-norm initial, final = 49.907 49.907 Force max component initial, final = 29.1107 29.1107 Final line search alpha, max atom move = 2.5594e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002907 | 0.002907 | 0.002907 | 0.0 | 66.70 Neigh | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 10.01 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.40 Other | | 0.0007544 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 48 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 Loop time of 0.00408101 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 = 3.73650780061 3.73650780061 3.73650780061 Force two-norm initial, final = 49.9678 49.9678 Force max component initial, final = 29.1586 29.1586 Final line search alpha, max atom move = 2.55519e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002681 | 0.002681 | 0.002681 | 0.0 | 65.69 Neigh | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 10.75 Comm | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.41 Other | | 0.0007043 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 49 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 Loop time of 0.00272918 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.737419538 3.737419538 3.737419538 Force two-norm initial, final = 50.0184 50.0184 Force max component initial, final = 29.1987 29.1987 Final line search alpha, max atom move = 2.55168e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001864 | 0.001864 | 0.001864 | 0.0 | 68.30 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 9.93 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.43 Other | | 0.0004203 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 50 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 Loop time of 0.00447607 on 1 procs for 1 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 = 3.73809021823 3.73809021823 3.73809021823 Force two-norm initial, final = 50.0587 50.0587 Force max component initial, final = 29.2309 29.2309 Final line search alpha, max atom move = 2.54887e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029688 | 0.0029688 | 0.0029688 | 0.0 | 66.33 Neigh | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 10.75 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0007639 | | | 17.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 51 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 Loop time of 0.00446606 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 = 3.73849384825 3.73849384825 3.73849384825 Force two-norm initial, final = 50.0844 50.0844 Force max component initial, final = 29.2515 29.2515 Final line search alpha, max atom move = 2.54708e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029764 | 0.0029764 | 0.0029764 | 0.0 | 66.65 Neigh | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 9.83 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.35 Other | | 0.0007856 | | | 17.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 52 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00340891 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021434 | 0.0021434 | 0.0021434 | 0.0 | 62.88 Neigh | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 13.88 Comm | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.36 Other | | 0.0005727 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 53 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 Loop time of 0.00269103 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73849384825 3.73849384825 3.73849384825 Force two-norm initial, final = 50.0844 50.0844 Force max component initial, final = 29.2515 29.2515 Final line search alpha, max atom move = 2.54708e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 67.23 Neigh | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 10.51 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004387 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 54 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 Loop time of 0.00262594 on 1 procs for 1 steps with 116 atoms 152.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73809021823 3.73809021823 3.73809021823 Force two-norm initial, final = 50.0587 50.0587 Force max component initial, final = 29.2309 29.2309 Final line search alpha, max atom move = 2.54887e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 66.72 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 11.19 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.40 Other | | 0.0004158 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 55 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 Loop time of 0.00266385 on 1 procs for 1 steps with 116 atoms 150.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.737419538 3.737419538 3.737419538 Force two-norm initial, final = 50.0184 50.0184 Force max component initial, final = 29.1987 29.1987 Final line search alpha, max atom move = 2.55168e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 66.49 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 11.11 Comm | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.52 Other | | 0.0004144 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 56 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 Loop time of 0.00319099 on 1 procs for 1 steps with 116 atoms 125.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73650780061 3.73650780061 3.73650780061 Force two-norm initial, final = 49.9678 49.9678 Force max component initial, final = 29.1586 29.1586 Final line search alpha, max atom move = 2.55519e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 67.13 Neigh | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 10.15 Comm | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.45 Other | | 0.0005267 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 57 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 Loop time of 0.00444579 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 = 3.7353904973 3.7353904973 3.7353904973 Force two-norm initial, final = 49.907 49.907 Force max component initial, final = 29.1107 29.1107 Final line search alpha, max atom move = 2.5594e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029655 | 0.0029655 | 0.0029655 | 0.0 | 66.70 Neigh | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 9.65 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.29 Other | | 0.0007899 | | | 17.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 58 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 Loop time of 0.00452685 on 1 procs for 1 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 = 3.7341016193 3.7341016193 3.7341016193 Force two-norm initial, final = 49.8358 49.8358 Force max component initial, final = 29.1063 29.1063 Final line search alpha, max atom move = 2.55979e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030062 | 0.0030062 | 0.0030062 | 0.0 | 66.41 Neigh | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 10.18 Comm | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.30 Other | | 0.0007923 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 59 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 Loop time of 0.00381589 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 = 3.73267337535 3.73267337535 3.73267337535 Force two-norm initial, final = 49.7541 49.7541 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025117 | 0.0025117 | 0.0025117 | 0.0 | 65.82 Neigh | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 11.68 Comm | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.26 Other | | 0.0006306 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 60 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 Loop time of 0.00378704 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 = 3.73113658118 3.73113658118 3.73113658118 Force two-norm initial, final = 49.6617 49.6617 Force max component initial, final = 29.1052 29.1052 Final line search alpha, max atom move = 2.55988e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026155 | 0.0026155 | 0.0026155 | 0.0 | 69.06 Neigh | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 7.32 Comm | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 5.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.37 Other | | 0.0006762 | | | 17.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 61 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 Loop time of 0.00316787 on 1 procs for 1 steps with 116 atoms 126.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295201156 3.7295201156 3.7295201156 Force two-norm initial, final = 49.5596 49.5596 Force max component initial, final = 29.1045 29.1045 Final line search alpha, max atom move = 2.55994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 64.32 Neigh | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 12.79 Comm | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.47 Other | | 0.000535 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 62 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 Loop time of 0.00380802 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 = 3.72784925114 3.72784925114 3.72784925114 Force two-norm initial, final = 49.4698 49.4698 Force max component initial, final = 29.1038 29.1038 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025084 | 0.0025084 | 0.0025084 | 0.0 | 65.87 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 11.53 Comm | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.36 Other | | 0.0006325 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 63 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 Loop time of 0.00264192 on 1 procs for 1 steps with 116 atoms 151.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72614502982 3.72614502982 3.72614502982 Force two-norm initial, final = 49.402 49.402 Force max component initial, final = 29.1029 29.1029 Final line search alpha, max atom move = 5.12017e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 67.29 Neigh | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 10.95 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.56 Other | | 0.0004089 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 64 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 Loop time of 0.00363398 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 = 3.72442692837 3.72442692837 3.72442692837 Force two-norm initial, final = 49.3564 49.3564 Force max component initial, final = 29.1018 29.1018 Final line search alpha, max atom move = 5.12036e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 65.11 Neigh | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 12.01 Comm | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.33 Other | | 0.0006099 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 65 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 Loop time of 0.00254989 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72271266509 3.72271266509 3.72271266509 Force two-norm initial, final = 49.3333 49.3333 Force max component initial, final = 29.1006 29.1006 Final line search alpha, max atom move = 5.12057e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 66.70 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 10.87 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.31 Other | | 0.000417 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 66 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 Loop time of 0.00255799 on 1 procs for 1 steps with 116 atoms 156.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72101008473 3.72101008473 3.72101008473 Force two-norm initial, final = 49.3392 49.3392 Force max component initial, final = 29.0993 29.0993 Final line search alpha, max atom move = 5.1208e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 67.53 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.91 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.34 Other | | 0.0003946 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 67 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 Loop time of 0.00333405 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71923981376 3.71923981376 3.71923981376 Force two-norm initial, final = 49.3719 49.3719 Force max component initial, final = 29.0978 29.0978 Final line search alpha, max atom move = 5.12107e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002315 | 0.002315 | 0.002315 | 0.0 | 69.44 Neigh | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 8.39 Comm | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.36 Other | | 0.0005398 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 68 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 Loop time of 0.00439906 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 = 3.71727324566 3.71727324566 3.71727324566 Force two-norm initial, final = 49.4305 49.4305 Force max component initial, final = 29.096 29.096 Final line search alpha, max atom move = 2.56068e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029285 | 0.0029285 | 0.0029285 | 0.0 | 66.57 Neigh | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 10.10 Comm | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.42 Other | | 0.0007622 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 69 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 Loop time of 0.00269604 on 1 procs for 1 steps with 116 atoms 148.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7149830412 3.7149830412 3.7149830412 Force two-norm initial, final = 49.5155 49.5155 Force max component initial, final = 29.0941 29.0941 Final line search alpha, max atom move = 2.56085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 65.75 Neigh | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 11.88 Comm | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-06 | 5.2452e-06 | 5.2452e-06 | 0.0 | 0.19 Other | | 0.0004349 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 70 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 Loop time of 0.00269794 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71224358282 3.71224358282 3.71224358282 Force two-norm initial, final = 49.6275 49.6275 Force max component initial, final = 29.092 29.092 Final line search alpha, max atom move = 2.56104e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 68.61 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 10.19 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004115 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 71 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 Loop time of 0.00264096 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70893133697 3.70893133697 3.70893133697 Force two-norm initial, final = 49.7668 49.7668 Force max component initial, final = 29.0896 29.0896 Final line search alpha, max atom move = 2.56125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 67.24 Neigh | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 11.01 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.45 Other | | 0.0004101 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 72 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 Loop time of 0.00261688 on 1 procs for 1 steps with 116 atoms 152.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70497298638 3.70497298638 3.70497298638 Force two-norm initial, final = 49.9081 49.9081 Force max component initial, final = 29.087 29.087 Final line search alpha, max atom move = 2.56149e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 67.41 Neigh | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 10.55 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.52 Other | | 0.0004091 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 73 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 Loop time of 0.00264907 on 1 procs for 1 steps with 116 atoms 151.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70045482601 3.70045482601 3.70045482601 Force two-norm initial, final = 50.0273 50.0273 Force max component initial, final = 29.1686 29.1686 Final line search alpha, max atom move = 2.55431e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 67.18 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.84 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.41 Other | | 0.0004137 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 74 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 Loop time of 0.00357795 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 = 3.69550035662 3.69550035662 3.69550035662 Force two-norm initial, final = 50.1238 50.1238 Force max component initial, final = 29.2333 29.2333 Final line search alpha, max atom move = 2.54866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024712 | 0.0024712 | 0.0024712 | 0.0 | 69.07 Neigh | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 7.92 Comm | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.42 Other | | 0.000608 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 75 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 Loop time of 0.00313115 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69023851665 3.69023851665 3.69023851665 Force two-norm initial, final = 50.197 50.197 Force max component initial, final = 29.2806 29.2806 Final line search alpha, max atom move = 2.54454e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 63.95 Neigh | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 14.06 Comm | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.47 Other | | 0.00049 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 76 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 Loop time of 0.00265312 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68480392744 3.68480392744 3.68480392744 Force two-norm initial, final = 50.2462 50.2462 Force max component initial, final = 29.3107 29.3107 Final line search alpha, max atom move = 2.54193e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 67.69 Neigh | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 10.21 Comm | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.48 Other | | 0.0004218 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 77 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 Loop time of 0.00354099 on 1 procs for 1 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 = 3.67933669717 3.67933669717 3.67933669717 Force two-norm initial, final = 50.2697 50.2697 Force max component initial, final = 29.3222 29.3222 Final line search alpha, max atom move = 2.54094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023055 | 0.0023055 | 0.0023055 | 0.0 | 65.11 Neigh | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 12.31 Comm | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.34 Other | | 0.000582 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 78 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 Loop time of 0.00276399 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67400904637 3.67400904637 3.67400904637 Force two-norm initial, final = 50.2629 50.2629 Force max component initial, final = 29.3111 29.3111 Final line search alpha, max atom move = 2.54189e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 67.10 Neigh | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 11.43 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004277 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 79 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 Loop time of 0.00264716 on 1 procs for 1 steps with 116 atoms 151.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66907423343 3.66907423343 3.66907423343 Force two-norm initial, final = 50.2286 50.2286 Force max component initial, final = 29.2808 29.2808 Final line search alpha, max atom move = 2.54453e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 67.35 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.74 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.49 Other | | 0.0004222 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 80 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 Loop time of 0.00262499 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66480186142 3.66480186142 3.66480186142 Force two-norm initial, final = 50.1664 50.1664 Force max component initial, final = 29.2312 29.2312 Final line search alpha, max atom move = 2.54884e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 66.54 Neigh | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 11.43 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.45 Other | | 0.0004172 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 81 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 Loop time of 0.00267506 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66146740732 3.66146740732 3.66146740732 Force two-norm initial, final = 50.0765 50.0765 Force max component initial, final = 29.1628 29.1628 Final line search alpha, max atom move = 2.55482e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 66.84 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.84 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 6.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.45 Other | | 0.0004213 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 82 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 Loop time of 0.00268912 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65861010906 3.65861010906 3.65861010906 Force two-norm initial, final = 50.0976 50.0976 Force max component initial, final = 29.1679 29.1679 Final line search alpha, max atom move = 2.55438e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 66.85 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.56 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.000443 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 83 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 Loop time of 0.00264096 on 1 procs for 1 steps with 116 atoms 151.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65539684136 3.65539684136 3.65539684136 Force two-norm initial, final = 50.0855 50.0855 Force max component initial, final = 29.1499 29.1499 Final line search alpha, max atom move = 2.55595e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 67.09 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.53 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.55 Other | | 0.0004253 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 84 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 Loop time of 0.00263691 on 1 procs for 1 steps with 116 atoms 151.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65186118304 3.65186118304 3.65186118304 Force two-norm initial, final = 50.0714 50.0714 Force max component initial, final = 29.1297 29.1297 Final line search alpha, max atom move = 2.55772e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 66.64 Neigh | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 11.27 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004199 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 85 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 Loop time of 0.00266099 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64804458555 3.64804458555 3.64804458555 Force two-norm initial, final = 50.0553 50.0553 Force max component initial, final = 29.1072 29.1072 Final line search alpha, max atom move = 2.5597e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 66.36 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 11.20 Comm | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.42 Other | | 0.0004282 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 86 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 Loop time of 0.00278306 on 1 procs for 1 steps with 116 atoms 143.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64398841466 3.64398841466 3.64398841466 Force two-norm initial, final = 50.0371 50.0371 Force max component initial, final = 29.0822 29.0822 Final line search alpha, max atom move = 2.5619e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 67.67 Neigh | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 10.43 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.63 Other | | 0.0004346 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 87 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 Loop time of 0.0044179 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 = 3.63973417909 3.63973417909 3.63973417909 Force two-norm initial, final = 50.0167 50.0167 Force max component initial, final = 29.0549 29.0549 Final line search alpha, max atom move = 2.56432e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002943 | 0.002943 | 0.002943 | 0.0 | 66.62 Neigh | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 10.11 Comm | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.40 Other | | 0.0007637 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 88 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 Loop time of 0.0034678 on 1 procs for 1 steps with 116 atoms 115.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63532322285 3.63532322285 3.63532322285 Force two-norm initial, final = 49.9941 49.9941 Force max component initial, final = 29.0248 29.0248 Final line search alpha, max atom move = 2.56697e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 65.42 Neigh | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 12.63 Comm | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.36 Other | | 0.0005529 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 89 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 Loop time of 0.00341487 on 1 procs for 1 steps with 116 atoms 117.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63079716578 3.63079716578 3.63079716578 Force two-norm initial, final = 49.9693 49.9693 Force max component initial, final = 28.9922 28.9922 Final line search alpha, max atom move = 2.56986e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023544 | 0.0023544 | 0.0023544 | 0.0 | 68.95 Neigh | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 8.09 Comm | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 5.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.40 Other | | 0.000587 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 90 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 Loop time of 0.00445104 on 1 procs for 1 steps with 116 atoms 179.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62620061958 3.62620061958 3.62620061958 Force two-norm initial, final = 49.9444 49.9444 Force max component initial, final = 28.9667 28.9667 Final line search alpha, max atom move = 2.57212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029743 | 0.0029743 | 0.0029743 | 0.0 | 66.82 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.95 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.37 Other | | 0.0007741 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 91 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 Loop time of 0.0044291 on 1 procs for 1 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 = 3.62159485239 3.62159485239 3.62159485239 Force two-norm initial, final = 49.9224 49.9224 Force max component initial, final = 28.9542 28.9542 Final line search alpha, max atom move = 2.57323e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029089 | 0.0029089 | 0.0029089 | 0.0 | 65.68 Neigh | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 10.41 Comm | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 5.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.33 Other | | 0.0007856 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 92 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 Loop time of 0.00447106 on 1 procs for 1 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 = 3.61704682173 3.61704682173 3.61704682173 Force two-norm initial, final = 49.903 49.903 Force max component initial, final = 28.9409 28.9409 Final line search alpha, max atom move = 2.57441e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029778 | 0.0029778 | 0.0029778 | 0.0 | 66.60 Neigh | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 9.78 Comm | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.39 Other | | 0.0007761 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 93 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 Loop time of 0.00440598 on 1 procs for 1 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 = 3.61262291394 3.61262291394 3.61262291394 Force two-norm initial, final = 49.886 49.886 Force max component initial, final = 28.9268 28.9268 Final line search alpha, max atom move = 2.57567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029213 | 0.0029213 | 0.0029213 | 0.0 | 66.30 Neigh | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 10.31 Comm | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.45 Other | | 0.0007482 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 94 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 Loop time of 0.00419211 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 = 3.608389092 3.608389092 3.608389092 Force two-norm initial, final = 49.8713 49.8713 Force max component initial, final = 28.9117 28.9117 Final line search alpha, max atom move = 2.57701e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 65.73 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 11.28 Comm | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.33 Other | | 0.0007131 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 95 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 Loop time of 0.00403309 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 = 3.60441094347 3.60441094347 3.60441094347 Force two-norm initial, final = 49.8585 49.8585 Force max component initial, final = 28.8958 28.8958 Final line search alpha, max atom move = 2.57843e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026724 | 0.0026724 | 0.0026724 | 0.0 | 66.26 Neigh | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 10.14 Comm | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.46 Other | | 0.0006986 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 96 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 Loop time of 0.00403404 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 = 3.60075370409 3.60075370409 3.60075370409 Force two-norm initial, final = 49.8474 49.8474 Force max component initial, final = 28.8789 28.8789 Final line search alpha, max atom move = 2.57994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002646 | 0.002646 | 0.002646 | 0.0 | 65.59 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 10.66 Comm | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.42 Other | | 0.0007043 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 97 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 Loop time of 0.00444603 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 = 3.59748233662 3.59748233662 3.59748233662 Force two-norm initial, final = 49.8379 49.8379 Force max component initial, final = 28.861 28.861 Final line search alpha, max atom move = 2.58154e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 65.79 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 10.93 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.56 Other | | 0.0007608 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 98 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 Loop time of 0.00441909 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 = 3.59466160038 3.59466160038 3.59466160038 Force two-norm initial, final = 49.8297 49.8297 Force max component initial, final = 28.842 28.842 Final line search alpha, max atom move = 2.58324e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002934 | 0.002934 | 0.002934 | 0.0 | 66.39 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 9.94 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.36 Other | | 0.0007806 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 99 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 Loop time of 0.00349402 on 1 procs for 1 steps with 116 atoms 114.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59235607813 3.59235607813 3.59235607813 Force two-norm initial, final = 49.8226 49.8226 Force max component initial, final = 28.822 28.822 Final line search alpha, max atom move = 2.58503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022445 | 0.0022445 | 0.0022445 | 0.0 | 64.24 Neigh | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 12.51 Comm | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.41 Other | | 0.0005951 | | | 17.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 100 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 Loop time of 0.00318885 on 1 procs for 1 steps with 116 atoms 125.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.5906302934 3.5906302934 3.5906302934 Force two-norm initial, final = 49.8163 49.8163 Force max component initial, final = 28.8009 28.8009 Final line search alpha, max atom move = 2.58692e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002187 | 0.002187 | 0.002187 | 0.0 | 68.58 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 8.53 Comm | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 5.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.19 Other | | 0.0005484 | | | 17.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1629 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4375 Ave neighs/atom = 37.7155 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 101 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 Loop time of 0.00363207 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 = 3.58954871591 3.58954871591 3.58954871591 Force two-norm initial, final = 49.8107 49.8107 Force max component initial, final = 28.7787 28.7787 Final line search alpha, max atom move = 2.58892e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023932 | 0.0023932 | 0.0023932 | 0.0 | 65.89 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 11.95 Comm | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.43 Other | | 0.0005879 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4375 Ave neighs/atom = 37.7155 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 102 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00272107 on 1 procs for 1 steps with 116 atoms 147.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 67.93 Neigh | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 10.08 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.40 Other | | 0.0004337 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 103 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 Loop time of 0.00275302 on 1 procs for 1 steps with 116 atoms 145.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58954871591 3.58954871591 3.58954871591 Force two-norm initial, final = 49.8107 49.8107 Force max component initial, final = 28.7787 28.7787 Final line search alpha, max atom move = 2.58892e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 67.07 Neigh | 0.000278 | 0.000278 | 0.000278 | 0.0 | 10.10 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 6.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.55 Other | | 0.000428 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 104 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 Loop time of 0.00274181 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.5906302934 3.5906302934 3.5906302934 Force two-norm initial, final = 49.8163 49.8163 Force max component initial, final = 28.8009 28.8009 Final line search alpha, max atom move = 2.58692e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 68.63 Neigh | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 10.47 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.45 Other | | 0.0004122 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 105 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 Loop time of 0.00356793 on 1 procs for 1 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 = 3.59235607813 3.59235607813 3.59235607813 Force two-norm initial, final = 49.8226 49.8226 Force max component initial, final = 28.822 28.822 Final line search alpha, max atom move = 2.58503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025232 | 0.0025232 | 0.0025232 | 0.0 | 70.72 Neigh | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 8.04 Comm | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.37 Other | | 0.0005553 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 106 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 Loop time of 0.00433493 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 = 3.59466160038 3.59466160038 3.59466160038 Force two-norm initial, final = 49.8297 49.8297 Force max component initial, final = 28.842 28.842 Final line search alpha, max atom move = 2.58324e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029225 | 0.0029225 | 0.0029225 | 0.0 | 67.42 Neigh | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 10.01 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.38 Other | | 0.0007155 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 107 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 Loop time of 0.00457096 on 1 procs for 1 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 = 3.59748233662 3.59748233662 3.59748233662 Force two-norm initial, final = 49.8379 49.8379 Force max component initial, final = 28.861 28.861 Final line search alpha, max atom move = 2.58154e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030859 | 0.0030859 | 0.0030859 | 0.0 | 67.51 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 9.41 Comm | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.28 Other | | 0.0007994 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 108 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 Loop time of 0.00451708 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 = 3.60075370409 3.60075370409 3.60075370409 Force two-norm initial, final = 49.8474 49.8474 Force max component initial, final = 28.8789 28.8789 Final line search alpha, max atom move = 2.57994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030539 | 0.0030539 | 0.0030539 | 0.0 | 67.61 Neigh | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 9.89 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.46 Other | | 0.0007553 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 109 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 Loop time of 0.00452089 on 1 procs for 1 steps with 116 atoms 177.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60441094347 3.60441094347 3.60441094347 Force two-norm initial, final = 49.8585 49.8585 Force max component initial, final = 28.8958 28.8958 Final line search alpha, max atom move = 2.57843e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030525 | 0.0030525 | 0.0030525 | 0.0 | 67.52 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 9.60 Comm | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.42 Other | | 0.0007658 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 110 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 Loop time of 0.00368309 on 1 procs for 1 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 = 3.608389092 3.608389092 3.608389092 Force two-norm initial, final = 49.8713 49.8713 Force max component initial, final = 28.9117 28.9117 Final line search alpha, max atom move = 2.57701e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025334 | 0.0025334 | 0.0025334 | 0.0 | 68.79 Neigh | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 9.07 Comm | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.36 Other | | 0.0005932 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 111 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 Loop time of 0.00456691 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 = 3.61262291394 3.61262291394 3.61262291394 Force two-norm initial, final = 49.886 49.886 Force max component initial, final = 28.9268 28.9268 Final line search alpha, max atom move = 2.57567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030768 | 0.0030768 | 0.0030768 | 0.0 | 67.37 Neigh | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 9.77 Comm | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.000771 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 112 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 Loop time of 0.00433111 on 1 procs for 1 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 = 3.61704682173 3.61704682173 3.61704682173 Force two-norm initial, final = 49.903 49.903 Force max component initial, final = 28.9409 28.9409 Final line search alpha, max atom move = 2.57441e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028377 | 0.0028377 | 0.0028377 | 0.0 | 65.52 Neigh | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 10.67 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.47 Other | | 0.0007641 | | | 17.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 113 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 Loop time of 0.00411487 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 = 3.62159485239 3.62159485239 3.62159485239 Force two-norm initial, final = 49.9224 49.9224 Force max component initial, final = 28.9542 28.9542 Final line search alpha, max atom move = 2.57323e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027692 | 0.0027692 | 0.0027692 | 0.0 | 67.30 Neigh | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 10.04 Comm | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 5.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.39 Other | | 0.0006781 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 114 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 Loop time of 0.00441623 on 1 procs for 1 steps with 116 atoms 181.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62620061958 3.62620061958 3.62620061958 Force two-norm initial, final = 49.9444 49.9444 Force max component initial, final = 28.9667 28.9667 Final line search alpha, max atom move = 2.57212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030265 | 0.0030265 | 0.0030265 | 0.0 | 68.53 Neigh | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 9.03 Comm | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.29 Other | | 0.0007348 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 115 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 Loop time of 0.00315619 on 1 procs for 1 steps with 116 atoms 126.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63079716578 3.63079716578 3.63079716578 Force two-norm initial, final = 49.9693 49.9693 Force max component initial, final = 28.9922 28.9922 Final line search alpha, max atom move = 2.56986e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 65.30 Neigh | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 13.24 Comm | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.39 Other | | 0.0004787 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 116 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 Loop time of 0.00276399 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63532322285 3.63532322285 3.63532322285 Force two-norm initial, final = 49.9941 49.9941 Force max component initial, final = 29.0248 29.0248 Final line search alpha, max atom move = 2.56697e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018907 | 0.0018907 | 0.0018907 | 0.0 | 68.40 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.16 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.0004318 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 117 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63973417909 3.63973417909 3.63973417909 Force two-norm initial, final = 50.0167 50.0167 Force max component initial, final = 29.0549 29.0549 Final line search alpha, max atom move = 2.56432e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001864 | 0.001864 | 0.001864 | 0.0 | 68.48 Neigh | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 9.88 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004265 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 118 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 Loop time of 0.00269985 on 1 procs for 1 steps with 116 atoms 148.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64398841466 3.64398841466 3.64398841466 Force two-norm initial, final = 50.0371 50.0371 Force max component initial, final = 29.0822 29.0822 Final line search alpha, max atom move = 2.5619e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 67.82 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.40 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004318 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 119 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 Loop time of 0.00272799 on 1 procs for 1 steps with 116 atoms 146.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64804458555 3.64804458555 3.64804458555 Force two-norm initial, final = 50.0553 50.0553 Force max component initial, final = 29.1072 29.1072 Final line search alpha, max atom move = 2.5597e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 67.78 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 11.18 Comm | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004077 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 120 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 Loop time of 0.00275207 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65186118304 3.65186118304 3.65186118304 Force two-norm initial, final = 50.0714 50.0714 Force max component initial, final = 29.1297 29.1297 Final line search alpha, max atom move = 2.55772e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 68.68 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.68 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 5.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.66 Other | | 0.0004029 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 121 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 Loop time of 0.00333595 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65539684136 3.65539684136 3.65539684136 Force two-norm initial, final = 50.0855 50.0855 Force max component initial, final = 29.1499 29.1499 Final line search alpha, max atom move = 2.55595e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023534 | 0.0023534 | 0.0023534 | 0.0 | 70.55 Neigh | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 8.27 Comm | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.49 Other | | 0.0005133 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 122 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 Loop time of 0.004529 on 1 procs for 1 steps with 116 atoms 176.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65861010906 3.65861010906 3.65861010906 Force two-norm initial, final = 50.0976 50.0976 Force max component initial, final = 29.1679 29.1679 Final line search alpha, max atom move = 2.55438e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030656 | 0.0030656 | 0.0030656 | 0.0 | 67.69 Neigh | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 9.83 Comm | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.44 Other | | 0.0007589 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 123 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 Loop time of 0.00452495 on 1 procs for 1 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 = 3.66146740732 3.66146740732 3.66146740732 Force two-norm initial, final = 50.0765 50.0765 Force max component initial, final = 29.1628 29.1628 Final line search alpha, max atom move = 2.55482e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030699 | 0.0030699 | 0.0030699 | 0.0 | 67.84 Neigh | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 9.59 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.43 Other | | 0.0007493 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 124 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 Loop time of 0.0041368 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 = 3.66480186142 3.66480186142 3.66480186142 Force two-norm initial, final = 50.1664 50.1664 Force max component initial, final = 29.2312 29.2312 Final line search alpha, max atom move = 2.54884e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027175 | 0.0027175 | 0.0027175 | 0.0 | 65.69 Neigh | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 10.85 Comm | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 6.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.31 Other | | 0.0006874 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 125 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 Loop time of 0.00335503 on 1 procs for 1 steps with 116 atoms 119.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66907423343 3.66907423343 3.66907423343 Force two-norm initial, final = 50.2286 50.2286 Force max component initial, final = 29.2808 29.2808 Final line search alpha, max atom move = 2.54453e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 68.75 Neigh | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 8.77 Comm | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.39 Other | | 0.0005589 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 126 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 Loop time of 0.00270605 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67400904637 3.67400904637 3.67400904637 Force two-norm initial, final = 50.2629 50.2629 Force max component initial, final = 29.3111 29.3111 Final line search alpha, max atom move = 2.54189e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001848 | 0.001848 | 0.001848 | 0.0 | 68.29 Neigh | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 10.54 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.32 Other | | 0.0004125 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 127 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67933669717 3.67933669717 3.67933669717 Force two-norm initial, final = 50.2697 50.2697 Force max component initial, final = 29.3222 29.3222 Final line search alpha, max atom move = 2.54094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 67.76 Neigh | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 11.24 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.47 Other | | 0.0004077 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 128 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 Loop time of 0.00272608 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.68480392744 3.68480392744 3.68480392744 Force two-norm initial, final = 50.2462 50.2462 Force max component initial, final = 29.3107 29.3107 Final line search alpha, max atom move = 2.54193e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 67.65 Neigh | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 9.95 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004559 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 129 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 Loop time of 0.00273681 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69023851665 3.69023851665 3.69023851665 Force two-norm initial, final = 50.197 50.197 Force max component initial, final = 29.2806 29.2806 Final line search alpha, max atom move = 2.54454e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 67.48 Neigh | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 9.93 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.51 Other | | 0.0004549 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 130 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 Loop time of 0.00278997 on 1 procs for 1 steps with 116 atoms 143.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69550035662 3.69550035662 3.69550035662 Force two-norm initial, final = 50.1238 50.1238 Force max component initial, final = 29.2333 29.2333 Final line search alpha, max atom move = 2.54866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 68.55 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.21 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 6.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.44 Other | | 0.0004122 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 131 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 Loop time of 0.00268698 on 1 procs for 1 steps with 116 atoms 148.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70045482601 3.70045482601 3.70045482601 Force two-norm initial, final = 50.0273 50.0273 Force max component initial, final = 29.1686 29.1686 Final line search alpha, max atom move = 2.55431e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 68.69 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.20 Comm | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004213 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 132 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 Loop time of 0.00315905 on 1 procs for 1 steps with 116 atoms 126.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70497298638 3.70497298638 3.70497298638 Force two-norm initial, final = 49.9081 49.9081 Force max component initial, final = 29.087 29.087 Final line search alpha, max atom move = 2.56149e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021064 | 0.0021064 | 0.0021064 | 0.0 | 66.68 Neigh | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 12.19 Comm | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.51 Other | | 0.000468 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 133 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 Loop time of 0.00391912 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 = 3.70893133697 3.70893133697 3.70893133697 Force two-norm initial, final = 49.7668 49.7668 Force max component initial, final = 29.0896 29.0896 Final line search alpha, max atom move = 2.56125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027068 | 0.0027068 | 0.0027068 | 0.0 | 69.07 Neigh | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 8.29 Comm | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.33 Other | | 0.0006573 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 134 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 Loop time of 0.00312591 on 1 procs for 1 steps with 116 atoms 128.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71224358282 3.71224358282 3.71224358282 Force two-norm initial, final = 49.6275 49.6275 Force max component initial, final = 29.092 29.092 Final line search alpha, max atom move = 2.56104e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 64.63 Neigh | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 13.42 Comm | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.38 Other | | 0.0004909 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 135 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 Loop time of 0.00344896 on 1 procs for 1 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 = 3.7149830412 3.7149830412 3.7149830412 Force two-norm initial, final = 49.5155 49.5155 Force max component initial, final = 29.0941 29.0941 Final line search alpha, max atom move = 2.56085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023682 | 0.0023682 | 0.0023682 | 0.0 | 68.66 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 7.92 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.36 Other | | 0.0006089 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 136 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 Loop time of 0.00286388 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71727324566 3.71727324566 3.71727324566 Force two-norm initial, final = 49.4305 49.4305 Force max component initial, final = 29.096 29.096 Final line search alpha, max atom move = 2.56068e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 64.80 Neigh | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 13.03 Comm | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.37 Other | | 0.000459 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 137 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 Loop time of 0.00307393 on 1 procs for 1 steps with 116 atoms 130.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71923981376 3.71923981376 3.71923981376 Force two-norm initial, final = 49.3719 49.3719 Force max component initial, final = 29.0978 29.0978 Final line search alpha, max atom move = 5.12107e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 69.09 Neigh | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 9.04 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.39 Other | | 0.0004942 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 138 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 Loop time of 0.00410008 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 = 3.72101008473 3.72101008473 3.72101008473 Force two-norm initial, final = 49.3392 49.3392 Force max component initial, final = 29.0993 29.0993 Final line search alpha, max atom move = 5.1208e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027516 | 0.0027516 | 0.0027516 | 0.0 | 67.11 Neigh | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 9.98 Comm | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.31 Other | | 0.0007021 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 139 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 Loop time of 0.00404787 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 = 3.72271266509 3.72271266509 3.72271266509 Force two-norm initial, final = 49.3333 49.3333 Force max component initial, final = 29.1006 29.1006 Final line search alpha, max atom move = 5.12057e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002696 | 0.002696 | 0.002696 | 0.0 | 66.60 Neigh | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 10.24 Comm | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.37 Other | | 0.0006809 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 140 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 Loop time of 0.004071 on 1 procs for 1 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 = 3.72442692837 3.72442692837 3.72442692837 Force two-norm initial, final = 49.3564 49.3564 Force max component initial, final = 29.1018 29.1018 Final line search alpha, max atom move = 5.12036e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027399 | 0.0027399 | 0.0027399 | 0.0 | 67.30 Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 10.22 Comm | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.45 Other | | 0.0006685 | | | 16.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 141 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 Loop time of 0.00446415 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 = 3.72614502982 3.72614502982 3.72614502982 Force two-norm initial, final = 49.402 49.402 Force max component initial, final = 29.1029 29.1029 Final line search alpha, max atom move = 5.12017e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029516 | 0.0029516 | 0.0029516 | 0.0 | 66.12 Neigh | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 11.73 Comm | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.29 Other | | 0.0007341 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 142 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 Loop time of 0.00407791 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 = 3.72784925114 3.72784925114 3.72784925114 Force two-norm initial, final = 49.4698 49.4698 Force max component initial, final = 29.1038 29.1038 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 66.55 Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 11.08 Comm | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.42 Other | | 0.0006719 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 143 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 Loop time of 0.00302911 on 1 procs for 1 steps with 116 atoms 132.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7295201156 3.7295201156 3.7295201156 Force two-norm initial, final = 49.5596 49.5596 Force max component initial, final = 29.1045 29.1045 Final line search alpha, max atom move = 2.55994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021167 | 0.0021167 | 0.0021167 | 0.0 | 69.88 Neigh | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 8.95 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.29 Other | | 0.0004606 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 144 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 Loop time of 0.00452781 on 1 procs for 1 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 = 3.73113658118 3.73113658118 3.73113658118 Force two-norm initial, final = 49.6617 49.6617 Force max component initial, final = 29.1052 29.1052 Final line search alpha, max atom move = 2.55988e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030355 | 0.0030355 | 0.0030355 | 0.0 | 67.04 Neigh | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 9.96 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.41 Other | | 0.0007746 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 145 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 Loop time of 0.00451207 on 1 procs for 1 steps with 116 atoms 177.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73267337535 3.73267337535 3.73267337535 Force two-norm initial, final = 49.7541 49.7541 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030427 | 0.0030427 | 0.0030427 | 0.0 | 67.43 Neigh | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 9.78 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.60 Other | | 0.000756 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 146 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 Loop time of 0.00453019 on 1 procs for 1 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 = 3.7341016193 3.7341016193 3.7341016193 Force two-norm initial, final = 49.8358 49.8358 Force max component initial, final = 29.1063 29.1063 Final line search alpha, max atom move = 2.55979e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030203 | 0.0030203 | 0.0030203 | 0.0 | 66.67 Neigh | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 10.16 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.0007875 | | | 17.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 147 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7353904973 3.7353904973 3.7353904973 Force two-norm initial, final = 49.907 49.907 Force max component initial, final = 29.1107 29.1107 Final line search alpha, max atom move = 2.5594e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 67.96 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.30 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.65 Other | | 0.0004225 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 148 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73650780061 3.73650780061 3.73650780061 Force two-norm initial, final = 49.9678 49.9678 Force max component initial, final = 29.1586 29.1586 Final line search alpha, max atom move = 2.55519e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 67.40 Neigh | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 11.85 Comm | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004127 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 149 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 Loop time of 0.00271893 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.737419538 3.737419538 3.737419538 Force two-norm initial, final = 50.0184 50.0184 Force max component initial, final = 29.1987 29.1987 Final line search alpha, max atom move = 2.55168e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 68.77 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.04 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004094 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 150 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 Loop time of 0.00274515 on 1 procs for 1 steps with 116 atoms 145.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73809021823 3.73809021823 3.73809021823 Force two-norm initial, final = 50.0587 50.0587 Force max component initial, final = 29.2309 29.2309 Final line search alpha, max atom move = 2.54887e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001837 | 0.001837 | 0.001837 | 0.0 | 66.92 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.16 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.35 Other | | 0.0004742 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 151 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 145.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73849384825 3.73849384825 3.73849384825 Force two-norm initial, final = 50.0844 50.0844 Force max component initial, final = 29.2515 29.2515 Final line search alpha, max atom move = 2.54708e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 67.69 Neigh | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 10.21 Comm | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 5.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004389 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 152 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 144.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 68.08 Neigh | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 10.49 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.39 Other | | 0.0004287 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 153 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 Loop time of 0.00369883 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 = 3.73849384825 3.73849384825 3.73849384825 Force two-norm initial, final = 50.0844 50.0844 Force max component initial, final = 29.2515 29.2515 Final line search alpha, max atom move = 2.54708e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 69.05 Neigh | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 7.92 Comm | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.43 Other | | 0.0006416 | | | 17.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 154 3.7380902 3.7380902 5438.323 5336.5648 5477.5747 5500.8296 3.7380902 0 Loop time of 0.00415587 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 = 3.73809021823 3.73809021823 3.73809021823 Force two-norm initial, final = 50.0587 50.0587 Force max component initial, final = 29.2309 29.2309 Final line search alpha, max atom move = 2.54887e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00279 | 0.00279 | 0.00279 | 0.0 | 67.13 Neigh | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 9.82 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.48 Other | | 0.0006917 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 155 3.7374195 3.7374195 5433.9203 5329.4497 5477.5434 5494.7677 3.7374195 0 Loop time of 0.00287294 on 1 procs for 1 steps with 116 atoms 139.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.737419538 3.737419538 3.737419538 Force two-norm initial, final = 50.0184 50.0184 Force max component initial, final = 29.1987 29.1987 Final line search alpha, max atom move = 2.55168e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001863 | 0.001863 | 0.001863 | 0.0 | 64.85 Neigh | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 13.60 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.36 Other | | 0.0004416 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 156 3.7365078 3.7365078 5428.399 5320.4755 5477.4988 5487.2226 3.7365078 0 Loop time of 0.00452209 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 = 3.73650780061 3.73650780061 3.73650780061 Force two-norm initial, final = 49.9678 49.9678 Force max component initial, final = 29.1586 29.1586 Final line search alpha, max atom move = 2.55519e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030205 | 0.0030205 | 0.0030205 | 0.0 | 66.79 Neigh | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 10.17 Comm | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007794 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 157 3.7353905 3.7353905 5421.7477 5309.6002 5477.4403 5478.2027 3.7353905 0 Loop time of 0.00272584 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7353904973 3.7353904973 3.7353904973 Force two-norm initial, final = 49.907 49.907 Force max component initial, final = 29.1107 29.1107 Final line search alpha, max atom move = 2.5594e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 68.66 Neigh | 0.000283 | 0.000283 | 0.000283 | 0.0 | 10.38 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.48 Other | | 0.0004051 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 158 3.7341016 3.7341016 5413.9619 5296.7931 5477.3668 5467.7259 3.7341016 0 Loop time of 0.00274491 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.7341016193 3.7341016193 3.7341016193 Force two-norm initial, final = 49.8358 49.8358 Force max component initial, final = 29.1063 29.1063 Final line search alpha, max atom move = 2.55979e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 69.02 Neigh | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 10.02 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.42 Other | | 0.0004091 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 159 3.7326734 3.7326734 5405.0139 5281.9872 5477.2771 5455.7774 3.7326734 0 Loop time of 0.00270009 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73267337535 3.73267337535 3.73267337535 Force two-norm initial, final = 49.7541 49.7541 Force max component initial, final = 29.1058 29.1058 Final line search alpha, max atom move = 2.55983e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 68.61 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.15 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004096 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 160 3.7311366 3.7311366 5394.8853 5265.1293 5477.1699 5442.3568 3.7311366 0 Loop time of 0.00309086 on 1 procs for 1 steps with 116 atoms 129.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73113658118 3.73113658118 3.73113658118 Force two-norm initial, final = 49.6617 49.6617 Force max component initial, final = 29.1052 29.1052 Final line search alpha, max atom move = 2.55988e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 69.63 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 9.19 Comm | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.42 Other | | 0.0004773 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 161 3.7295201 3.7295201 5383.6793 5246.3693 5477.0439 5427.6249 3.7295201 0 Loop time of 0.00454998 on 1 procs for 1 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 = 3.7295201156 3.7295201156 3.7295201156 Force two-norm initial, final = 49.5596 49.5596 Force max component initial, final = 29.1045 29.1045 Final line search alpha, max atom move = 2.55994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030951 | 0.0030951 | 0.0030951 | 0.0 | 68.03 Neigh | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 9.82 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.28 Other | | 0.0007482 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 162 3.7278493 3.7278493 5373.814 5229.7629 5476.8972 5414.7819 3.7278493 0 Loop time of 0.00431085 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 = 3.72784925114 3.72784925114 3.72784925114 Force two-norm initial, final = 49.4698 49.4698 Force max component initial, final = 29.1038 29.1038 Final line search alpha, max atom move = 2.56001e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028377 | 0.0028377 | 0.0028377 | 0.0 | 65.83 Neigh | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 10.90 Comm | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.40 Other | | 0.000757 | | | 17.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 163 3.726145 3.726145 5366.3524 5217.1599 5476.7271 5405.1703 3.726145 0 Loop time of 0.00298309 on 1 procs for 1 steps with 116 atoms 134.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72614502982 3.72614502982 3.72614502982 Force two-norm initial, final = 49.402 49.402 Force max component initial, final = 29.1029 29.1029 Final line search alpha, max atom move = 5.12017e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019746 | 0.0019746 | 0.0019746 | 0.0 | 66.19 Neigh | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 12.30 Comm | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.32 Other | | 0.0004582 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 164 3.7244269 3.7244269 5361.3306 5208.7034 5476.5303 5398.7581 3.7244269 0 Loop time of 0.00266218 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72442692837 3.72442692837 3.72442692837 Force two-norm initial, final = 49.3564 49.3564 Force max component initial, final = 29.1018 29.1018 Final line search alpha, max atom move = 5.12036e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 66.82 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 11.19 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.50 Other | | 0.0004244 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 165 3.7227127 3.7227127 5358.7917 5204.5451 5476.3051 5395.5248 3.7227127 0 Loop time of 0.00269318 on 1 procs for 1 steps with 116 atoms 148.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.72271266509 3.72271266509 3.72271266509 Force two-norm initial, final = 49.3333 49.3333 Force max component initial, final = 29.1006 29.1006 Final line search alpha, max atom move = 5.12057e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 68.63 Neigh | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 10.47 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004044 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 166 3.7210101 3.7210101 5359.4483 5205.7996 5476.0518 5396.4934 3.7210101 0 Loop time of 0.00395894 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 = 3.72101008473 3.72101008473 3.72101008473 Force two-norm initial, final = 49.3392 49.3392 Force max component initial, final = 29.0993 29.0993 Final line search alpha, max atom move = 5.1208e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026429 | 0.0026429 | 0.0026429 | 0.0 | 66.76 Neigh | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 11.52 Comm | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.46 Other | | 0.0006256 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 167 3.7192398 3.7192398 5363.0456 5212.1782 5475.7672 5401.1914 3.7192398 0 Loop time of 0.00260592 on 1 procs for 1 steps with 116 atoms 153.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71923981376 3.71923981376 3.71923981376 Force two-norm initial, final = 49.3719 49.3719 Force max component initial, final = 29.0978 29.0978 Final line search alpha, max atom move = 5.12107e-12 1.49012e-10 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 67.81 Neigh | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 11.02 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.31 Other | | 0.0003998 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 168 3.7172732 3.7172732 5369.5032 5223.6503 5475.4461 5409.4132 3.7172732 0 Loop time of 0.00270414 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71727324566 3.71727324566 3.71727324566 Force two-norm initial, final = 49.4305 49.4305 Force max component initial, final = 29.096 29.096 Final line search alpha, max atom move = 2.56068e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 68.69 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.13 Comm | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.44 Other | | 0.0004132 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 169 3.714983 3.714983 5378.865 5240.3671 5475.0858 5421.1421 3.714983 0 Loop time of 0.00395513 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 = 3.7149830412 3.7149830412 3.7149830412 Force two-norm initial, final = 49.5155 49.5155 Force max component initial, final = 29.0941 29.0941 Final line search alpha, max atom move = 2.56085e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002718 | 0.002718 | 0.002718 | 0.0 | 68.72 Neigh | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 8.04 Comm | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.23 Other | | 0.0006859 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 170 3.7122436 3.7122436 5391.1751 5262.4826 5474.6817 5436.3612 3.7122436 0 Loop time of 0.00271821 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.71224358282 3.71224358282 3.71224358282 Force two-norm initial, final = 49.6275 49.6275 Force max component initial, final = 29.092 29.092 Final line search alpha, max atom move = 2.56104e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 68.73 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.04 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.41 Other | | 0.0004106 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 171 3.7089313 3.7089313 5406.4647 5290.1231 5474.2319 5455.0391 3.7089313 0 Loop time of 0.00276113 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70893133697 3.70893133697 3.70893133697 Force two-norm initial, final = 49.7668 49.7668 Force max component initial, final = 29.0896 29.0896 Final line search alpha, max atom move = 2.56125e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001895 | 0.001895 | 0.001895 | 0.0 | 68.63 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 9.85 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 6.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.32 Other | | 0.0004194 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 172 3.704973 3.704973 5421.9536 5318.4323 5473.7352 5473.6932 3.704973 0 Loop time of 0.00274992 on 1 procs for 1 steps with 116 atoms 145.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70497298638 3.70497298638 3.70497298638 Force two-norm initial, final = 49.9081 49.9081 Force max component initial, final = 29.087 29.087 Final line search alpha, max atom move = 2.56149e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 68.28 Neigh | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 10.33 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004282 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 173 3.7004548 3.7004548 5435.0045 5342.7238 5473.1836 5489.1061 3.7004548 0 Loop time of 0.00300002 on 1 procs for 1 steps with 116 atoms 133.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.70045482601 3.70045482601 3.70045482601 Force two-norm initial, final = 50.0273 50.0273 Force max component initial, final = 29.1686 29.1686 Final line search alpha, max atom move = 2.55431e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 69.86 Neigh | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 9.06 Comm | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.39 Other | | 0.0004494 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 174 3.6955004 3.6955004 5445.5559 5362.8247 5472.5738 5501.269 3.6955004 0 Loop time of 0.00445986 on 1 procs for 1 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 = 3.69550035662 3.69550035662 3.69550035662 Force two-norm initial, final = 50.1238 50.1238 Force max component initial, final = 29.2333 29.2333 Final line search alpha, max atom move = 2.54866e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 66.79 Neigh | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 9.88 Comm | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.32 Other | | 0.0007629 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 175 3.6902385 3.6902385 5453.5485 5378.5666 5471.9021 5510.1768 3.6902385 0 Loop time of 0.00452209 on 1 procs for 1 steps with 116 atoms 176.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69023851665 3.69023851665 3.69023851665 Force two-norm initial, final = 50.197 50.197 Force max component initial, final = 29.2806 29.2806 Final line search alpha, max atom move = 2.54454e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030527 | 0.0030527 | 0.0030527 | 0.0 | 67.51 Neigh | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 9.80 Comm | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.32 Other | | 0.0007534 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 176 3.6848039 3.6848039 5458.9323 5389.7949 5471.1645 5515.8376 3.6848039 0 Loop time of 0.00454211 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 = 3.68480392744 3.68480392744 3.68480392744 Force two-norm initial, final = 50.2462 50.2462 Force max component initial, final = 29.3107 29.3107 Final line search alpha, max atom move = 2.54193e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030489 | 0.0030489 | 0.0030489 | 0.0 | 67.13 Neigh | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 9.67 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.38 Other | | 0.0007856 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 177 3.6793367 3.6793367 5461.503 5396.1543 5470.3554 5517.9995 3.6793367 0 Loop time of 0.00433707 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 = 3.67933669717 3.67933669717 3.67933669717 Force two-norm initial, final = 50.2697 50.2697 Force max component initial, final = 29.3222 29.3222 Final line search alpha, max atom move = 2.54094e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002903 | 0.002903 | 0.002903 | 0.0 | 66.93 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 10.91 Comm | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.28 Other | | 0.0007129 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 178 3.674009 3.674009 5460.7705 5396.9153 5469.4736 5515.9227 3.674009 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.67400904637 3.67400904637 3.67400904637 Force two-norm initial, final = 50.2629 50.2629 Force max component initial, final = 29.3111 29.3111 Final line search alpha, max atom move = 2.54189e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 67.68 Neigh | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 10.94 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.51 Other | | 0.0004144 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 179 3.6690742 3.6690742 5457.0445 5392.4138 5468.5105 5510.2092 3.6690742 0 Loop time of 0.00270915 on 1 procs for 1 steps with 116 atoms 147.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.66907423343 3.66907423343 3.66907423343 Force two-norm initial, final = 50.2286 50.2286 Force max component initial, final = 29.2808 29.2808 Final line search alpha, max atom move = 2.54453e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 68.49 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.37 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004096 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 180 3.6648019 3.6648019 5450.2872 5382.5172 5467.4612 5500.8832 3.6648019 0 Loop time of 0.00398993 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 = 3.66480186142 3.66480186142 3.66480186142 Force two-norm initial, final = 50.1664 50.1664 Force max component initial, final = 29.2312 29.2312 Final line search alpha, max atom move = 2.54884e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027881 | 0.0027881 | 0.0027881 | 0.0 | 69.88 Neigh | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 6.89 Comm | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 5.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.45 Other | | 0.0006912 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 181 3.6614674 3.6614674 5440.4948 5367.1553 5466.3222 5488.007 3.6614674 0 Loop time of 0.00454807 on 1 procs for 1 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 = 3.66146740732 3.66146740732 3.66146740732 Force two-norm initial, final = 50.0765 50.0765 Force max component initial, final = 29.1628 29.1628 Final line search alpha, max atom move = 2.55482e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 67.79 Neigh | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 10.18 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.29 Other | | 0.0007472 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 182 3.6586101 3.6586101 5442.8094 5374.3778 5465.0873 5488.963 3.6586101 0 Loop time of 0.00269008 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65861010906 3.65861010906 3.65861010906 Force two-norm initial, final = 50.0976 50.0976 Force max component initial, final = 29.1679 29.1679 Final line search alpha, max atom move = 2.55438e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 67.55 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.37 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004315 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 183 3.6553968 3.6553968 5441.509 5375.1901 5463.7529 5485.5841 3.6553968 0 Loop time of 0.00271988 on 1 procs for 1 steps with 116 atoms 147.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65539684136 3.65539684136 3.65539684136 Force two-norm initial, final = 50.0855 50.0855 Force max component initial, final = 29.1499 29.1499 Final line search alpha, max atom move = 2.55595e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 68.64 Neigh | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 10.12 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004137 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 184 3.6518612 3.6518612 5439.9967 5375.8937 5462.3115 5481.785 3.6518612 0 Loop time of 0.00273204 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.65186118304 3.65186118304 3.65186118304 Force two-norm initial, final = 50.0714 50.0714 Force max component initial, final = 29.1297 29.1297 Final line search alpha, max atom move = 2.55772e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001888 | 0.001888 | 0.001888 | 0.0 | 69.11 Neigh | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 10.00 Comm | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.51 Other | | 0.0004129 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 185 3.6480446 3.6480446 5438.2607 5376.4816 5460.7583 5477.5423 3.6480446 0 Loop time of 0.00272417 on 1 procs for 1 steps with 116 atoms 146.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64804458555 3.64804458555 3.64804458555 Force two-norm initial, final = 50.0553 50.0553 Force max component initial, final = 29.1072 29.1072 Final line search alpha, max atom move = 2.5597e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 67.61 Neigh | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 10.18 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.46 Other | | 0.0004406 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 186 3.6439884 3.6439884 5436.2987 5376.9624 5459.0854 5472.8484 3.6439884 0 Loop time of 0.00276589 on 1 procs for 1 steps with 116 atoms 144.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.64398841466 3.64398841466 3.64398841466 Force two-norm initial, final = 50.0371 50.0371 Force max component initial, final = 29.0822 29.0822 Final line search alpha, max atom move = 2.5619e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 68.42 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.15 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.35 Other | | 0.0004237 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 187 3.6397342 3.6397342 5434.1053 5377.3292 5457.2932 5467.6936 3.6397342 0 Loop time of 0.00267887 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63973417909 3.63973417909 3.63973417909 Force two-norm initial, final = 50.0167 50.0167 Force max component initial, final = 29.0549 29.0549 Final line search alpha, max atom move = 2.56432e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 68.65 Neigh | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 10.05 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.000411 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 188 3.6353232 3.6353232 5431.6641 5377.5821 5455.3672 5462.0429 3.6353232 0 Loop time of 0.00272202 on 1 procs for 1 steps with 116 atoms 146.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63532322285 3.63532322285 3.63532322285 Force two-norm initial, final = 49.9941 49.9941 Force max component initial, final = 29.0248 29.0248 Final line search alpha, max atom move = 2.56697e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 67.73 Neigh | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 11.20 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.53 Other | | 0.0004108 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 189 3.6307972 3.6307972 5428.9806 5377.7265 5453.3078 5455.9074 3.6307972 0 Loop time of 0.00276494 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.63079716578 3.63079716578 3.63079716578 Force two-norm initial, final = 49.9693 49.9693 Force max component initial, final = 28.9922 28.9922 Final line search alpha, max atom move = 2.56986e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 67.78 Neigh | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 11.04 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.51 Other | | 0.0004201 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 190 3.6262006 3.6262006 5426.2949 5378.0487 5451.1079 5449.7282 3.6262006 0 Loop time of 0.0027349 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62620061958 3.62620061958 3.62620061958 Force two-norm initial, final = 49.9444 49.9444 Force max component initial, final = 28.9667 28.9667 Final line search alpha, max atom move = 2.57212e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001884 | 0.001884 | 0.001884 | 0.0 | 68.89 Neigh | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 9.92 Comm | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.38 Other | | 0.0004134 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 191 3.6215949 3.6215949 5423.9107 5378.8991 5448.7564 5444.0767 3.6215949 0 Loop time of 0.00267601 on 1 procs for 1 steps with 116 atoms 149.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.62159485239 3.62159485239 3.62159485239 Force two-norm initial, final = 49.9224 49.9224 Force max component initial, final = 28.9542 28.9542 Final line search alpha, max atom move = 2.57323e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 68.41 Neigh | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 10.17 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.48 Other | | 0.0004101 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4348 Ave neighs/atom = 37.4828 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 192 3.6170468 3.6170468 5421.8196 5380.2415 5446.2561 5438.9613 3.6170468 0 Loop time of 0.00270796 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61704682173 3.61704682173 3.61704682173 Force two-norm initial, final = 49.903 49.903 Force max component initial, final = 28.9409 28.9409 Final line search alpha, max atom move = 2.57441e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 67.93 Neigh | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 10.13 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004339 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 193 3.6126229 3.6126229 5419.9868 5382.0335 5443.5907 5434.3362 3.6126229 0 Loop time of 0.00274396 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.61262291394 3.61262291394 3.61262291394 Force two-norm initial, final = 49.886 49.886 Force max component initial, final = 28.9268 28.9268 Final line search alpha, max atom move = 2.57567e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 67.33 Neigh | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 10.50 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.49 Other | | 0.0004427 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 194 3.6083891 3.6083891 5418.3957 5384.2307 5440.7624 5430.194 3.6083891 0 Loop time of 0.00317192 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.608389092 3.608389092 3.608389092 Force two-norm initial, final = 49.8713 49.8713 Force max component initial, final = 28.9117 28.9117 Final line search alpha, max atom move = 2.57701e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 67.24 Neigh | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 10.94 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.44 Other | | 0.0005059 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 195 3.6044109 3.6044109 5417.0159 5386.7926 5437.7577 5426.4974 3.6044109 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60441094347 3.60441094347 3.60441094347 Force two-norm initial, final = 49.8585 49.8585 Force max component initial, final = 28.8958 28.8958 Final line search alpha, max atom move = 2.57843e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 67.68 Neigh | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 10.00 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.21 Other | | 0.0004489 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 196 3.6007537 3.6007537 5415.8282 5389.6767 5434.5751 5423.2329 3.6007537 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 147.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.60075370409 3.60075370409 3.60075370409 Force two-norm initial, final = 49.8474 49.8474 Force max component initial, final = 28.8789 28.8789 Final line search alpha, max atom move = 2.57994e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001853 | 0.001853 | 0.001853 | 0.0 | 68.28 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 10.54 Comm | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.37 Other | | 0.0004148 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 197 3.5974823 3.5974823 5414.8038 5392.8399 5431.2049 5420.3667 3.5974823 0 Loop time of 0.00269079 on 1 procs for 1 steps with 116 atoms 148.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59748233662 3.59748233662 3.59748233662 Force two-norm initial, final = 49.8379 49.8379 Force max component initial, final = 28.861 28.861 Final line search alpha, max atom move = 2.58154e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 67.35 Neigh | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 11.18 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.23 Other | | 0.0004179 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 198 3.5946616 3.5946616 5413.9224 5396.2416 5427.6434 5417.8821 3.5946616 0 Loop time of 0.0027051 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59466160038 3.59466160038 3.59466160038 Force two-norm initial, final = 49.8297 49.8297 Force max component initial, final = 28.842 28.842 Final line search alpha, max atom move = 2.58324e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 68.64 Neigh | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 10.13 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.50 Other | | 0.0004096 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 199 3.5923561 3.5923561 5413.153 5399.8381 5423.8797 5415.7411 3.5923561 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.59235607813 3.59235607813 3.59235607813 Force two-norm initial, final = 49.8226 49.8226 Force max component initial, final = 28.822 28.822 Final line search alpha, max atom move = 2.58503e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 68.39 Neigh | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 10.74 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.000411 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4361 Ave neighs/atom = 37.5948 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 : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 200 3.5906303 3.5906303 5412.477 5403.589 5419.9117 5413.9302 3.5906303 0 Loop time of 0.00270581 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.5906302934 3.5906302934 3.5906302934 Force two-norm initial, final = 49.8163 49.8163 Force max component initial, final = 28.8009 28.8009 Final line search alpha, max atom move = 2.58692e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 68.70 Neigh | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 10.09 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.64 Other | | 0.0004036 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4377 ave 4377 max 4377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4377 Ave neighs/atom = 37.7328 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 201 3.5895487 3.5895487 5411.8661 5407.4509 5415.7312 5412.4163 3.5895487 0 Loop time of 0.00270891 on 1 procs for 1 steps with 116 atoms 147.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58954871591 3.58954871591 3.58954871591 Force two-norm initial, final = 49.8107 49.8107 Force max component initial, final = 28.7787 28.7787 Final line search alpha, max atom move = 2.58892e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 67.36 Neigh | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 10.85 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004294 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4377 ave 4377 max 4377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4377 Ave neighs/atom = 37.7328 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 202 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00273609 on 1 procs for 1 steps with 116 atoms 146.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 68.03 Neigh | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 10.67 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.33 Other | | 0.000421 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4376 Ave neighs/atom = 37.7241 Neighbor list builds = 3 Dangerous builds = 2 All done Total wall time: 0:00:00 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 Created orthogonal box = (0 0 0) to (8.13994 4.6996 222.558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.8533 9.39919 11.5116 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 2 2 55 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) = 4.318 | 4.318 | 4.318 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 1 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 Loop time of 0.00274086 on 1 procs for 1 steps with 116 atoms 145.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69689235649 3.69689235649 3.69689235649 Force two-norm initial, final = 50.5823 50.5823 Force max component initial, final = 30.0649 30.0649 Final line search alpha, max atom move = 2.47816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 66.34 Neigh | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 11.02 Comm | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 6.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004532 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4398 Ave neighs/atom = 37.9138 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 2 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00262904 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 68.11 Neigh | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 10.27 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004106 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4404 Ave neighs/atom = 37.9655 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 : 2 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 3 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 Loop time of 0.00273418 on 1 procs for 1 steps with 116 atoms 146.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73849384825 3.73849384825 3.73849384825 Force two-norm initial, final = 50.0844 50.0844 Force max component initial, final = 29.2515 29.2515 Final line search alpha, max atom move = 2.54708e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 68.37 Neigh | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 10.38 Comm | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004156 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 4 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 Loop time of 0.00269103 on 1 procs for 1 steps with 116 atoms 148.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73859464683 3.73859464683 3.73859464683 Force two-norm initial, final = 50.0908 50.0908 Force max component initial, final = 29.2566 29.2566 Final line search alpha, max atom move = 2.54663e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 67.01 Neigh | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 10.56 Comm | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 6.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.51 Other | | 0.0004227 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 5 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00271821 on 1 procs for 1 steps with 116 atoms 147.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018005 | 0.0018005 | 0.0018005 | 0.0 | 66.24 Neigh | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 11.29 Comm | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.30 Other | | 0.0004478 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 6 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 Loop time of 0.00270605 on 1 procs for 1 steps with 116 atoms 147.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73859464683 3.73859464683 3.73859464683 Force two-norm initial, final = 50.0908 50.0908 Force max component initial, final = 29.2566 29.2566 Final line search alpha, max atom move = 2.54663e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 66.03 Neigh | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 11.08 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.39 Other | | 0.0004508 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 7 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 Loop time of 0.00274706 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73861988104 3.73861988104 3.73861988104 Force two-norm initial, final = 50.0924 50.0924 Force max component initial, final = 29.2579 29.2579 Final line search alpha, max atom move = 2.54652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 67.18 Neigh | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 10.37 Comm | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.31 Other | | 0.0004413 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 8 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00513911 on 1 procs for 1 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034955 | 0.0034955 | 0.0034955 | 0.0 | 68.02 Neigh | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 8.35 Comm | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.38 Other | | 0.0009072 | | | 17.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 9 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 Loop time of 0.00450206 on 1 procs for 1 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 = 3.73861988104 3.73861988104 3.73861988104 Force two-norm initial, final = 50.0924 50.0924 Force max component initial, final = 29.2579 29.2579 Final line search alpha, max atom move = 2.54652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029581 | 0.0029581 | 0.0029581 | 0.0 | 65.70 Neigh | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 9.79 Comm | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0008285 | | | 18.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 10 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 Loop time of 0.00447392 on 1 procs for 1 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 = 3.73862616713 3.73862616713 3.73862616713 Force two-norm initial, final = 50.0928 50.0928 Force max component initial, final = 29.2582 29.2582 Final line search alpha, max atom move = 2.54649e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029259 | 0.0029259 | 0.0029259 | 0.0 | 65.40 Neigh | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 11.06 Comm | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.29 Other | | 0.0007842 | | | 17.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 11 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00450182 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 = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029888 | 0.0029888 | 0.0029888 | 0.0 | 66.39 Neigh | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 10.33 Comm | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.50 Other | | 0.0007689 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 12 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 Loop time of 0.004426 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 = 3.73862616713 3.73862616713 3.73862616713 Force two-norm initial, final = 50.0928 50.0928 Force max component initial, final = 29.2582 29.2582 Final line search alpha, max atom move = 2.54649e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029244 | 0.0029244 | 0.0029244 | 0.0 | 66.07 Neigh | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 10.44 Comm | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.25 Other | | 0.000773 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 13 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 Loop time of 0.00268292 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862773123 3.73862773123 3.73862773123 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 66.47 Neigh | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 11.36 Comm | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.45 Other | | 0.0004292 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 14 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00451016 on 1 procs for 1 steps with 116 atoms 177.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029562 | 0.0029562 | 0.0029562 | 0.0 | 65.54 Neigh | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 10.82 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.45 Other | | 0.0007951 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 15 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 Loop time of 0.00445294 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 = 3.73862773123 3.73862773123 3.73862773123 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029294 | 0.0029294 | 0.0029294 | 0.0 | 65.79 Neigh | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 10.12 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.36 Other | | 0.0008056 | | | 18.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 16 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 Loop time of 0.00268006 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862812139 3.73862812139 3.73862812139 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 67.66 Neigh | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 10.41 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.43 Other | | 0.0004201 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 17 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00296021 on 1 procs for 1 steps with 116 atoms 135.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 68.62 Neigh | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 10.11 Comm | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.31 Other | | 0.0004508 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 18 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 Loop time of 0.0026741 on 1 procs for 1 steps with 116 atoms 149.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862812139 3.73862812139 3.73862812139 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001797 | 0.001797 | 0.001797 | 0.0 | 67.20 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 11.04 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.26 Other | | 0.0004184 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 19 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 Loop time of 0.00266886 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862821885 3.73862821885 3.73862821885 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 67.03 Neigh | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 10.66 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.40 Other | | 0.0004315 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 20 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00266099 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 67.14 Neigh | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 11.09 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.35 Other | | 0.0004206 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 21 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 Loop time of 0.00280285 on 1 procs for 1 steps with 116 atoms 142.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862821885 3.73862821885 3.73862821885 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 68.12 Neigh | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 10.03 Comm | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 6.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.21 Other | | 0.0004244 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 22 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 Loop time of 0.00462103 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 = 3.73862824322 3.73862824322 3.73862824322 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029871 | 0.0029871 | 0.0029871 | 0.0 | 64.64 Neigh | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 12.18 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.35 Other | | 0.000798 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 23 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00271297 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 67.27 Neigh | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 11.23 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.25 Other | | 0.000423 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 37.5862 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 24 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 Loop time of 0.00291514 on 1 procs for 1 steps with 116 atoms 137.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862824322 3.73862824322 3.73862824322 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001982 | 0.001982 | 0.001982 | 0.0 | 67.99 Neigh | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 9.81 Comm | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 6.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.29 Other | | 0.0004606 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 3.7386282 3.7386282 5442.0597 5342.591 5477.5994 5505.9888 3.7386282 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 3.7386282 3.7386282 5442.0597 5342.591 5477.5994 5505.9888 3.7386282 0 25 3.7386282 3.7386282 5442.0597 5342.591 5477.5994 5505.9888 3.7386282 0 Loop time of 0.00369906 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 = 3.73862824931 3.73862824931 3.73862824931 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024903 | 0.0024903 | 0.0024903 | 0.0 | 67.32 Neigh | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 9.49 Comm | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.32 Other | | 0.0006404 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4359 Ave neighs/atom = 37.5776 Neighbor list builds = 3 Dangerous builds = 2 Total wall time: 0:00:00 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 Created orthogonal box = (0 0 0) to (8.13994 4.6996 222.558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.8533 9.39919 11.5116 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 2 2 55 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) = 4.318 | 4.318 | 4.318 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 1 3.6968924 3.6968924 5494.3665 5412.6622 5412.6622 5657.7751 3.6968924 0 Loop time of 0.00263596 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.69689235649 3.69689235649 3.69689235649 Force two-norm initial, final = 50.5823 50.5823 Force max component initial, final = 30.0649 30.0649 Final line search alpha, max atom move = 2.47816e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 66.15 Neigh | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 9.93 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004702 | | | 17.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4398 Ave neighs/atom = 37.9138 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 2 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00262189 on 1 procs for 1 steps with 116 atoms 152.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 67.10 Neigh | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 10.30 Comm | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 6.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000428 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1673 ave 1673 max 1673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4404 Ave neighs/atom = 37.9655 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 : 2 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 3 3.5891754 3.5891754 5411.418 5411.418 5411.418 5411.418 3.5891754 0 Loop time of 0.00441504 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 = 3.58917537183 3.58917537183 3.58917537183 Force two-norm initial, final = 49.8065 49.8065 Force max component initial, final = 28.7558 28.7558 Final line search alpha, max atom move = 2.59098e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029252 | 0.0029252 | 0.0029252 | 0.0 | 66.25 Neigh | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 9.96 Comm | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.35 Other | | 0.0007842 | | | 17.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4375 Ave neighs/atom = 37.7155 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 : 3 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 4 3.7384938 3.7384938 5441.125 5341.0837 5477.5933 5504.6982 3.7384938 0 Loop time of 0.00440907 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 = 3.73849384825 3.73849384825 3.73849384825 Force two-norm initial, final = 50.0844 50.0844 Force max component initial, final = 29.2515 29.2515 Final line search alpha, max atom move = 2.54708e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028934 | 0.0028934 | 0.0028934 | 0.0 | 65.62 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 10.18 Comm | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 6.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.26 Other | | 0.000761 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 5 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 Loop time of 0.00452185 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 = 3.73859464683 3.73859464683 3.73859464683 Force two-norm initial, final = 50.0908 50.0908 Force max component initial, final = 29.2566 29.2566 Final line search alpha, max atom move = 2.54663e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00301 | 0.00301 | 0.00301 | 0.0 | 66.57 Neigh | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 10.19 Comm | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.33 Other | | 0.000783 | | | 17.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 6 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00457001 on 1 procs for 1 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 = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030496 | 0.0030496 | 0.0030496 | 0.0 | 66.73 Neigh | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 10.54 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.42 Other | | 0.0007687 | | | 16.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4346 Ave neighs/atom = 37.4655 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 7 3.7385946 3.7385946 5441.8256 5342.2135 5477.5979 5505.6655 3.7385946 0 Loop time of 0.00368595 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 = 3.73859464683 3.73859464683 3.73859464683 Force two-norm initial, final = 50.0908 50.0908 Force max component initial, final = 29.2566 29.2566 Final line search alpha, max atom move = 2.54663e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002331 | 0.002331 | 0.002331 | 0.0 | 63.24 Neigh | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 12.18 Comm | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 6.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.24 Other | | 0.0006645 | | | 18.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 8 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 Loop time of 0.00310612 on 1 procs for 1 steps with 116 atoms 128.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73861988104 3.73861988104 3.73861988104 Force two-norm initial, final = 50.0924 50.0924 Force max component initial, final = 29.2579 29.2579 Final line search alpha, max atom move = 2.54652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 68.02 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 9.53 Comm | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.38 Other | | 0.0005076 | | | 16.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 9 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00450897 on 1 procs for 1 steps with 116 atoms 177.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030055 | 0.0030055 | 0.0030055 | 0.0 | 66.66 Neigh | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 10.08 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.0007799 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 10 3.7386199 3.7386199 5442.0002 5342.495 5477.599 5505.9065 3.7386199 0 Loop time of 0.00451016 on 1 procs for 1 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 = 3.73861988104 3.73861988104 3.73861988104 Force two-norm initial, final = 50.0924 50.0924 Force max component initial, final = 29.2579 29.2579 Final line search alpha, max atom move = 2.54652e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029757 | 0.0029757 | 0.0029757 | 0.0 | 65.98 Neigh | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 10.60 Comm | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.44 Other | | 0.0007796 | | | 17.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 11 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 Loop time of 0.00445104 on 1 procs for 1 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 = 3.73862616713 3.73862616713 3.73862616713 Force two-norm initial, final = 50.0928 50.0928 Force max component initial, final = 29.2582 29.2582 Final line search alpha, max atom move = 2.54649e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029705 | 0.0029705 | 0.0029705 | 0.0 | 66.74 Neigh | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 9.88 Comm | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.31 Other | | 0.0007713 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 12 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00448799 on 1 procs for 1 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 = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029426 | 0.0029426 | 0.0029426 | 0.0 | 65.57 Neigh | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 10.92 Comm | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.34 Other | | 0.0007863 | | | 17.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 13 3.7386262 3.7386262 5442.0445 5342.5665 5477.5993 5505.9677 3.7386262 0 Loop time of 0.00453091 on 1 procs for 1 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 = 3.73862616713 3.73862616713 3.73862616713 Force two-norm initial, final = 50.0928 50.0928 Force max component initial, final = 29.2582 29.2582 Final line search alpha, max atom move = 2.54649e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029709 | 0.0029709 | 0.0029709 | 0.0 | 65.57 Neigh | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 10.75 Comm | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 6.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.33 Other | | 0.0007734 | | | 17.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 14 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 Loop time of 0.0045011 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 = 3.73862773123 3.73862773123 3.73862773123 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 66.05 Neigh | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 10.15 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.38 Other | | 0.000808 | | | 17.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 15 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00343204 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 63.41 Neigh | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 13.74 Comm | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 5.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.40 Other | | 0.0005682 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 16 3.7386277 3.7386277 5442.0558 5342.5847 5477.5994 5505.9833 3.7386277 0 Loop time of 0.00269389 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862773123 3.73862773123 3.73862773123 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 66.31 Neigh | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 11.05 Comm | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.47 Other | | 0.0004239 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 17 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 Loop time of 0.00267887 on 1 procs for 1 steps with 116 atoms 149.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862812139 3.73862812139 3.73862812139 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 66.58 Neigh | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 10.52 Comm | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.29 Other | | 0.0004494 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 18 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00270104 on 1 procs for 1 steps with 116 atoms 148.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 66.82 Neigh | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 10.95 Comm | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.36 Other | | 0.0004299 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 19 3.7386281 3.7386281 5442.0587 5342.5893 5477.5994 5505.9873 3.7386281 0 Loop time of 0.002702 on 1 procs for 1 steps with 116 atoms 148.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862812139 3.73862812139 3.73862812139 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 67.74 Neigh | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 10.39 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.48 Other | | 0.0004249 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 20 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 Loop time of 0.00269699 on 1 procs for 1 steps with 116 atoms 148.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862821885 3.73862821885 3.73862821885 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 66.01 Neigh | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 11.42 Comm | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 6.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.34 Other | | 0.000427 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 21 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.00272703 on 1 procs for 1 steps with 116 atoms 146.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 67.29 Neigh | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 11.55 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.38 Other | | 0.0004098 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 22 3.7386282 3.7386282 5442.0595 5342.5906 5477.5994 5505.9884 3.7386282 0 Loop time of 0.00272393 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862821885 3.73862821885 3.73862821885 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 66.53 Neigh | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 11.16 Comm | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 6.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.18 Other | | 0.0004342 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 23 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 Loop time of 0.00271392 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862824322 3.73862824322 3.73862824322 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 66.79 Neigh | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 11.14 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.33 Other | | 0.0004363 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 24 3.7386283 3.7386283 5442.0597 5342.591 5477.5994 5505.9888 3.7386283 0 Loop time of 0.003016 on 1 procs for 1 steps with 116 atoms 132.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3.73862825134 3.73862825134 3.73862825134 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 68.19 Neigh | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 10.07 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.27 Other | | 0.0004735 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4345 Ave neighs/atom = 37.4569 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 25 3.7386282 3.7386282 5442.0597 5342.5909 5477.5994 5505.9887 3.7386282 0 Loop time of 0.00451207 on 1 procs for 1 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 = 3.73862824322 3.73862824322 3.73862824322 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030246 | 0.0030246 | 0.0030246 | 0.0 | 67.03 Neigh | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 9.75 Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.41 Other | | 0.0007744 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.32 | 3.32 | 3.32 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 3.7386282 3.7386282 5442.0597 5342.591 5477.5994 5505.9888 3.7386282 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: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 3.7386282 3.7386282 5442.0597 5342.591 5477.5994 5505.9888 3.7386282 0 26 3.7386282 3.7386282 5442.0597 5342.591 5477.5994 5505.9888 3.7386282 0 Loop time of 0.00439191 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 = 3.73862824931 3.73862824931 3.73862824931 Force two-norm initial, final = 50.0929 50.0929 Force max component initial, final = 29.2583 29.2583 Final line search alpha, max atom move = 2.54648e-12 7.45058e-11 Iterations, force evaluations = 1 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028541 | 0.0028541 | 0.0028541 | 0.0 | 64.99 Neigh | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 10.45 Comm | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 6.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.43 Other | | 0.0007706 | | | 17.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4347 ave 4347 max 4347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4347 Ave neighs/atom = 37.4741 Neighbor list builds = 3 Dangerous builds = 2 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 ***********************************************************